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 1dbk_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYAFT NYGVNWVKEA PGKELKWMGW DATA SEQUENCE IIYTGEPTYV DDFKGRFAFS LETSASTAYL ELKNEDTATY FcTRGDYVNF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 I N 2.563 123.149 120.570 0.026 0.000 2.436 2 I HA 0.158 4.328 4.170 0.001 0.000 0.289 2 I C 0.413 176.553 176.117 0.039 0.000 1.083 2 I CA 0.817 62.146 61.300 0.047 0.000 1.372 2 I CB 0.500 38.520 38.000 0.034 0.000 1.408 2 I HN 0.367 nan 8.210 nan 0.000 0.516 3 Q N 5.218 125.052 119.800 0.058 0.000 2.433 3 Q HA 0.639 4.979 4.340 0.001 0.000 0.279 3 Q C -1.496 174.533 176.000 0.049 0.000 1.105 3 Q CA -1.181 54.645 55.803 0.039 0.000 0.815 3 Q CB 2.910 31.659 28.738 0.019 0.000 1.403 3 Q HN 0.264 nan 8.270 nan 0.000 0.435 4 L N 1.848 123.086 121.223 0.025 0.000 2.377 4 L HA 0.444 4.785 4.340 0.001 0.000 0.270 4 L C -1.222 175.640 176.870 -0.013 0.000 0.991 4 L CA -0.592 54.249 54.840 0.000 0.000 0.851 4 L CB 1.542 43.588 42.059 -0.020 0.000 1.218 4 L HN 0.487 nan 8.230 nan 0.000 0.420 5 V N 5.531 125.427 119.914 -0.030 0.000 2.483 5 V HA 0.638 4.759 4.120 0.001 0.000 0.295 5 V C -0.592 175.493 176.094 -0.015 0.000 1.035 5 V CA -0.212 62.080 62.300 -0.014 0.000 0.896 5 V CB 1.754 33.569 31.823 -0.015 0.000 0.986 5 V HN 0.846 nan 8.190 nan 0.000 0.447 6 Q N 3.892 123.696 119.800 0.008 0.000 2.387 6 Q HA 0.512 4.852 4.340 0.001 0.000 0.273 6 Q C 0.063 176.090 176.000 0.046 0.000 1.089 6 Q CA -0.608 55.214 55.803 0.031 0.000 0.824 6 Q CB 2.276 31.034 28.738 0.033 0.000 1.367 6 Q HN 1.001 nan 8.270 nan 0.000 0.443 7 S N 0.277 116.022 115.700 0.075 0.000 2.650 7 S HA 0.351 4.821 4.470 0.001 0.000 0.251 7 S C 0.631 175.265 174.600 0.058 0.000 1.325 7 S CA -0.344 57.898 58.200 0.070 0.000 0.967 7 S CB 0.021 63.280 63.200 0.097 0.000 1.000 7 S HN 0.710 nan 8.310 nan 0.000 0.584 8 G N -0.265 108.565 108.800 0.050 0.000 2.557 8 G HA2 0.558 4.518 3.960 0.001 0.000 0.292 8 G HA3 0.558 4.518 3.960 0.001 0.000 0.292 8 G C -2.951 171.977 174.900 0.048 0.000 1.237 8 G CA -1.772 43.352 45.100 0.040 0.000 0.978 8 G HN 0.565 nan 8.290 nan 0.000 0.498 9 P HA 0.233 nan 4.420 nan 0.000 0.271 9 P C -0.670 176.658 177.300 0.047 0.000 1.216 9 P CA 0.133 63.260 63.100 0.044 0.000 0.776 9 P CB 0.927 32.645 31.700 0.029 0.000 0.881 10 E N 1.832 122.069 120.200 0.062 0.000 2.272 10 E HA 0.457 4.807 4.350 0.001 0.000 0.269 10 E C -1.255 175.386 176.600 0.067 0.000 0.877 10 E CA -0.779 55.655 56.400 0.057 0.000 0.755 10 E CB 2.457 32.191 29.700 0.056 0.000 1.192 10 E HN 0.226 nan 8.360 nan 0.000 0.422 11 L N 3.290 124.551 121.223 0.063 0.000 2.377 11 L HA 0.406 4.746 4.340 0.001 0.000 0.270 11 L C -1.331 175.592 176.870 0.088 0.000 0.991 11 L CA -0.370 54.523 54.840 0.089 0.000 0.851 11 L CB 0.614 42.724 42.059 0.085 0.000 1.218 11 L HN 0.222 nan 8.230 nan 0.000 0.420 12 K N 3.963 124.414 120.400 0.085 0.000 2.395 12 K HA 0.553 4.873 4.320 0.001 0.000 0.247 12 K C -0.743 175.891 176.600 0.058 0.000 0.973 12 K CA -0.882 55.439 56.287 0.056 0.000 0.828 12 K CB 1.947 34.461 32.500 0.024 0.000 1.272 12 K HN 0.516 nan 8.250 nan 0.000 0.439 13 K N 1.092 121.510 120.400 0.031 0.000 2.118 13 K HA 0.288 4.609 4.320 0.001 0.000 0.240 13 K C -2.304 174.294 176.600 -0.003 0.000 1.035 13 K CA -1.614 54.678 56.287 0.009 0.000 0.899 13 K CB -0.570 31.925 32.500 -0.009 0.000 1.085 13 K HN 0.206 nan 8.250 nan 0.000 0.498 14 P HA -0.155 nan 4.420 nan 0.000 0.269 14 P C 0.652 177.933 177.300 -0.032 0.000 1.205 14 P CA 1.321 64.407 63.100 -0.024 0.000 0.780 14 P CB 0.150 31.833 31.700 -0.029 0.000 0.858 15 G N -0.151 108.624 108.800 -0.042 0.000 2.220 15 G HA2 -0.290 3.670 3.960 0.001 0.000 0.269 15 G HA3 -0.290 3.670 3.960 0.001 0.000 0.269 15 G C 0.290 175.158 174.900 -0.053 0.000 0.977 15 G CA 0.764 45.834 45.100 -0.049 0.000 0.634 15 G HN 0.678 nan 8.290 nan 0.000 0.539 16 E N 0.518 120.688 120.200 -0.050 0.000 2.267 16 E HA 0.740 5.090 4.350 0.001 0.000 0.258 16 E C 0.889 177.442 176.600 -0.077 0.000 1.074 16 E CA 0.166 56.533 56.400 -0.055 0.000 0.915 16 E CB 0.957 30.634 29.700 -0.038 0.000 1.186 16 E HN 0.517 nan 8.360 nan 0.000 0.439 17 T N -1.539 112.962 114.554 -0.088 0.000 2.919 17 T HA 0.725 5.075 4.350 0.001 0.000 0.282 17 T C -0.459 174.174 174.700 -0.111 0.000 1.020 17 T CA -0.361 61.666 62.100 -0.122 0.000 0.994 17 T CB 1.028 69.817 68.868 -0.132 0.000 1.180 17 T HN 0.591 nan 8.240 nan 0.000 0.566 18 V N -1.398 118.433 119.914 -0.137 0.000 2.932 18 V HA 0.755 4.876 4.120 0.001 0.000 0.307 18 V C -0.934 175.085 176.094 -0.125 0.000 1.147 18 V CA -1.175 61.059 62.300 -0.110 0.000 0.951 18 V CB 1.707 33.468 31.823 -0.104 0.000 1.031 18 V HN 1.188 nan 8.190 nan 0.000 0.426 19 K N 3.388 123.739 120.400 -0.081 0.000 2.575 19 K HA 0.654 4.974 4.320 0.001 0.000 0.236 19 K C -1.347 175.277 176.600 0.039 0.000 0.976 19 K CA -0.598 55.649 56.287 -0.066 0.000 0.985 19 K CB 1.185 33.614 32.500 -0.118 0.000 1.198 19 K HN 0.791 nan 8.250 nan 0.000 0.464 20 I N 2.939 123.550 120.570 0.069 0.000 2.474 20 I HA 0.064 4.234 4.170 0.001 0.000 0.287 20 I C 0.573 176.925 176.117 0.392 0.000 1.048 20 I CA 0.010 61.431 61.300 0.201 0.000 1.383 20 I CB 1.592 39.722 38.000 0.217 0.000 1.412 20 I HN 0.593 nan 8.210 nan 0.000 0.531 21 S N 5.371 121.274 115.700 0.339 0.000 2.654 21 S HA 0.618 5.088 4.470 0.001 0.000 0.283 21 S C -0.578 174.129 174.600 0.178 0.000 1.180 21 S CA -0.676 57.703 58.200 0.299 0.000 1.021 21 S CB 1.756 65.103 63.200 0.244 0.000 1.018 21 S HN 0.826 nan 8.310 nan 0.000 0.532 22 c N 3.335 121.946 118.600 0.019 0.000 2.892 22 c HA 0.700 5.271 4.570 0.001 0.000 0.360 22 c C -1.134 172.859 174.090 -0.162 0.000 1.054 22 c CA -0.562 55.715 56.329 -0.086 0.000 1.326 22 c CB -0.075 42.301 42.510 -0.223 0.000 1.806 22 c HN 1.110 nan 8.230 nan 0.000 0.490 23 K N 4.720 125.029 120.400 -0.152 0.000 2.293 23 K HA 0.802 5.123 4.320 0.001 0.000 0.267 23 K C -0.099 176.379 176.600 -0.204 0.000 1.010 23 K CA 0.020 56.175 56.287 -0.220 0.000 0.875 23 K CB 1.307 33.712 32.500 -0.157 0.000 1.106 23 K HN 0.904 nan 8.250 nan 0.000 0.450 24 A N 3.065 125.690 122.820 -0.324 0.000 2.340 24 A HA 0.605 4.925 4.320 0.001 0.000 0.268 24 A C -0.613 176.802 177.584 -0.282 0.000 1.100 24 A CA -0.178 51.716 52.037 -0.238 0.000 0.803 24 A CB 0.288 19.034 19.000 -0.424 0.000 1.043 24 A HN 0.972 nan 8.150 nan 0.000 0.488 25 S N 0.157 115.778 115.700 -0.132 0.000 2.575 25 S HA 0.637 5.108 4.470 0.001 0.000 0.278 25 S C 0.173 174.755 174.600 -0.029 0.000 1.139 25 S CA 0.176 58.303 58.200 -0.122 0.000 0.954 25 S CB 1.096 64.252 63.200 -0.073 0.000 1.054 25 S HN 2.640 nan 8.310 nan 0.000 0.483 26 G N 1.043 109.817 108.800 -0.042 0.000 2.134 26 G HA2 -0.041 3.919 3.960 0.001 0.000 0.209 26 G HA3 -0.041 3.919 3.960 0.001 0.000 0.209 26 G C -0.448 174.541 174.900 0.149 0.000 0.993 26 G CA 0.425 45.553 45.100 0.046 0.000 0.669 26 G HN 2.244 nan 8.290 nan 0.000 0.519 27 Y N -2.579 117.734 120.300 0.022 0.000 2.565 27 Y HA 0.722 5.273 4.550 0.001 0.000 0.330 27 Y C -0.264 175.718 175.900 0.137 0.000 1.150 27 Y CA -1.569 56.570 58.100 0.066 0.000 1.055 27 Y CB 0.747 39.202 38.460 -0.008 0.000 1.337 27 Y HN 1.122 nan 8.280 nan 0.000 0.457 28 A N 4.359 127.378 122.820 0.331 0.000 2.535 28 A HA 0.174 4.494 4.320 0.001 0.000 0.290 28 A C 0.680 178.491 177.584 0.379 0.000 1.270 28 A CA -0.063 52.136 52.037 0.269 0.000 0.937 28 A CB -1.172 18.004 19.000 0.292 0.000 1.096 28 A HN 0.900 nan 8.150 nan 0.000 0.534 29 F N 3.351 123.214 119.950 -0.146 0.000 2.154 29 F HA -0.199 4.328 4.527 0.001 0.000 0.301 29 F C 2.217 178.094 175.800 0.127 0.000 1.087 29 F CA 2.736 60.630 58.000 -0.176 0.000 1.274 29 F CB -0.591 38.223 39.000 -0.309 0.000 1.009 29 F HN 0.522 nan 8.300 nan 0.000 0.485 30 T N -0.511 114.026 114.554 -0.029 0.000 3.035 30 T HA -0.081 4.269 4.350 0.001 0.000 0.268 30 T C 1.251 175.717 174.700 -0.389 0.000 1.109 30 T CA 0.968 62.865 62.100 -0.337 0.000 1.119 30 T CB -0.381 68.387 68.868 -0.167 0.000 0.900 30 T HN 0.231 nan 8.240 nan 0.000 0.503 31 N N 0.338 119.056 118.700 0.030 0.000 2.398 31 N HA 0.162 4.902 4.740 0.001 0.000 0.188 31 N C -0.492 174.990 175.510 -0.046 0.000 1.122 31 N CA 0.135 53.193 53.050 0.013 0.000 0.866 31 N CB 0.033 38.490 38.487 -0.049 0.000 0.970 31 N HN 0.473 nan 8.380 nan 0.000 0.462 32 Y N -0.620 119.839 120.300 0.265 0.000 2.662 32 Y HA 0.673 5.223 4.550 0.001 0.000 0.335 32 Y C 0.980 176.846 175.900 -0.057 0.000 1.066 32 Y CA -1.262 56.877 58.100 0.063 0.000 1.116 32 Y CB 1.170 39.606 38.460 -0.040 0.000 1.308 32 Y HN -0.149 nan 8.280 nan 0.000 0.502 33 G N 0.021 108.794 108.800 -0.045 0.000 2.471 33 G HA2 0.537 4.498 3.960 0.001 0.000 0.332 33 G HA3 0.537 4.498 3.960 0.001 0.000 0.332 33 G C -1.376 173.624 174.900 0.167 0.000 1.176 33 G CA -0.788 44.479 45.100 0.278 0.000 0.949 33 G HN 0.675 nan 8.290 nan 0.000 0.488 34 V N -0.590 119.425 119.914 0.168 0.000 2.435 34 V HA 0.601 4.721 4.120 0.001 0.000 0.290 34 V C -0.502 175.552 176.094 -0.067 0.000 1.030 34 V CA -1.280 60.984 62.300 -0.061 0.000 0.881 34 V CB 1.363 33.107 31.823 -0.132 0.000 0.983 34 V HN 0.618 nan 8.190 nan 0.000 0.445 35 N N 3.683 122.172 118.700 -0.351 0.000 2.370 35 N HA 0.523 5.263 4.740 0.001 0.000 0.303 35 N C -1.682 173.452 175.510 -0.625 0.000 1.103 35 N CA -0.186 52.626 53.050 -0.397 0.000 0.848 35 N CB 2.262 40.353 38.487 -0.660 0.000 1.235 35 N HN 0.794 nan 8.380 nan 0.000 0.496 36 W N 0.968 121.950 121.300 -0.530 0.000 2.538 36 W HA 0.488 5.149 4.660 0.001 0.000 0.322 36 W C -0.381 175.973 176.519 -0.275 0.000 1.028 36 W CA -0.545 56.606 57.345 -0.323 0.000 1.228 36 W CB 1.194 30.488 29.460 -0.278 0.000 1.356 36 W HN -0.007 nan 8.180 nan 0.000 0.452 37 V N 3.590 123.596 119.914 0.154 0.000 2.667 37 V HA 0.588 4.709 4.120 0.001 0.000 0.308 37 V C -0.357 175.945 176.094 0.348 0.000 1.048 37 V CA -1.359 61.077 62.300 0.227 0.000 0.928 37 V CB 1.936 33.950 31.823 0.319 0.000 1.004 37 V HN 0.449 nan 8.190 nan 0.000 0.444 38 K N 2.173 122.716 120.400 0.237 0.000 2.397 38 K HA 0.658 4.978 4.320 0.001 0.000 0.253 38 K C -0.824 175.864 176.600 0.147 0.000 0.932 38 K CA -0.645 55.712 56.287 0.117 0.000 0.795 38 K CB 2.397 34.921 32.500 0.040 0.000 1.159 38 K HN 0.679 nan 8.250 nan 0.000 0.424 39 E N 3.190 123.480 120.200 0.149 0.000 2.109 39 E HA 0.420 4.770 4.350 0.001 0.000 0.278 39 E C -1.206 175.433 176.600 0.065 0.000 0.954 39 E CA -0.786 55.718 56.400 0.173 0.000 0.779 39 E CB 1.234 31.139 29.700 0.342 0.000 1.093 39 E HN 0.725 nan 8.360 nan 0.000 0.401 40 A N 5.823 128.687 122.820 0.074 0.000 2.317 40 A HA 0.490 4.811 4.320 0.001 0.000 0.327 40 A C -2.309 175.314 177.584 0.066 0.000 1.178 40 A CA -1.856 50.217 52.037 0.059 0.000 0.817 40 A CB 0.566 19.618 19.000 0.087 0.000 1.189 40 A HN 0.640 nan 8.150 nan 0.000 0.489 41 P HA -0.041 nan 4.420 nan 0.000 0.253 41 P C 1.067 178.402 177.300 0.059 0.000 1.159 41 P CA 2.027 65.163 63.100 0.060 0.000 0.779 41 P CB 0.160 31.897 31.700 0.062 0.000 0.745 42 G N 2.909 111.742 108.800 0.054 0.000 2.347 42 G HA2 -0.279 3.681 3.960 0.001 0.000 0.247 42 G HA3 -0.279 3.681 3.960 0.001 0.000 0.247 42 G C 0.185 175.117 174.900 0.053 0.000 1.037 42 G CA 0.412 45.541 45.100 0.050 0.000 0.622 42 G HN 0.545 nan 8.290 nan 0.000 0.521 43 K N 1.869 122.306 120.400 0.063 0.000 2.154 43 K HA 0.561 4.881 4.320 0.001 0.000 0.264 43 K C 0.689 177.335 176.600 0.076 0.000 1.008 43 K CA -0.449 55.880 56.287 0.071 0.000 0.937 43 K CB 0.513 33.064 32.500 0.084 0.000 1.002 43 K HN 0.310 nan 8.250 nan 0.000 0.469 44 E N 1.031 121.279 120.200 0.080 0.000 2.422 44 E HA -0.009 4.341 4.350 0.001 0.000 0.260 44 E C -0.202 176.464 176.600 0.111 0.000 1.108 44 E CA -0.380 56.070 56.400 0.085 0.000 0.943 44 E CB 0.227 29.977 29.700 0.085 0.000 0.961 44 E HN 0.207 nan 8.360 nan 0.000 0.443 45 L N 2.584 123.875 121.223 0.113 0.000 2.500 45 L HA 0.004 4.344 4.340 0.001 0.000 0.272 45 L C 0.743 177.726 176.870 0.189 0.000 1.149 45 L CA 0.732 55.663 54.840 0.151 0.000 0.897 45 L CB -0.069 42.072 42.059 0.136 0.000 1.178 45 L HN 0.033 nan 8.230 nan 0.000 0.473 46 K N 3.277 123.795 120.400 0.196 0.000 2.227 46 K HA 0.088 4.409 4.320 0.001 0.000 0.280 46 K C -0.548 176.193 176.600 0.234 0.000 1.041 46 K CA -0.571 55.844 56.287 0.214 0.000 0.905 46 K CB 0.969 33.590 32.500 0.202 0.000 1.068 46 K HN 0.525 nan 8.250 nan 0.000 0.470 47 W N 4.425 125.786 121.300 0.102 0.000 2.190 47 W HA 0.018 4.678 4.660 0.000 0.000 0.330 47 W C 0.709 177.208 176.519 -0.034 0.000 1.299 47 W CA 0.166 57.571 57.345 0.099 0.000 1.215 47 W CB 0.506 30.073 29.460 0.179 0.000 1.147 47 W HN 0.635 nan 8.180 nan 0.000 0.563 48 M N 4.148 123.390 119.600 -0.596 0.000 2.691 48 M HA 0.357 4.837 4.480 0.001 0.000 0.261 48 M C 0.926 176.799 176.300 -0.712 0.000 1.227 48 M CA 1.118 55.922 55.300 -0.826 0.000 1.197 48 M CB 0.223 32.397 32.600 -0.710 0.000 1.294 48 M HN 0.571 nan 8.290 nan 0.000 0.508 49 G N -0.728 107.456 108.800 -1.025 0.000 2.321 49 G HA2 0.272 4.233 3.960 0.001 0.000 0.298 49 G HA3 0.272 4.233 3.960 0.001 0.000 0.298 49 G C -2.869 171.860 174.900 -0.284 0.000 1.385 49 G CA -0.926 43.736 45.100 -0.730 0.000 0.856 49 G HN 0.242 nan 8.290 nan 0.000 0.584 50 W N 0.788 122.122 121.300 0.057 0.000 2.844 50 W HA 0.861 5.521 4.660 0.000 0.000 0.340 50 W C -0.921 175.707 176.519 0.181 0.000 1.093 50 W CA -1.143 56.280 57.345 0.130 0.000 1.212 50 W CB 1.311 30.999 29.460 0.379 0.000 1.422 50 W HN 0.646 nan 8.180 nan 0.000 0.515 51 I N 3.896 124.237 120.570 -0.380 0.000 3.786 51 I HA 0.457 4.628 4.170 0.001 0.000 0.267 51 I C 0.151 175.771 176.117 -0.830 0.000 1.209 51 I CA -0.958 60.022 61.300 -0.533 0.000 1.157 51 I CB 1.995 39.912 38.000 -0.139 0.000 1.399 51 I HN 0.594 nan 8.210 nan 0.000 0.502 52 I N -0.421 120.018 120.570 -0.219 0.000 4.845 52 I HA -0.016 4.155 4.170 0.001 0.000 0.376 52 I C 0.291 176.262 176.117 -0.244 0.000 1.188 52 I CA -0.045 61.058 61.300 -0.329 0.000 1.390 52 I CB 0.641 38.288 38.000 -0.590 0.000 1.939 52 I HN 0.469 nan 8.210 nan 0.000 0.641 53 Y N 0.601 120.871 120.300 -0.050 0.000 2.256 53 Y HA -0.099 4.452 4.550 0.001 0.000 0.267 53 Y C 2.762 178.635 175.900 -0.046 0.000 1.069 53 Y CA 1.864 59.938 58.100 -0.043 0.000 1.070 53 Y CB -1.135 37.301 38.460 -0.040 0.000 1.020 53 Y HN -0.122 nan 8.280 nan 0.000 0.476 54 T N -0.872 113.783 114.554 0.168 0.000 2.822 54 T HA -0.094 4.256 4.350 0.001 0.000 0.270 54 T C 1.649 176.351 174.700 0.004 0.000 1.064 54 T CA 1.905 64.039 62.100 0.058 0.000 1.131 54 T CB -1.118 67.774 68.868 0.040 0.000 0.858 54 T HN 0.803 nan 8.240 nan 0.000 0.483 55 G N 0.440 109.219 108.800 -0.034 0.000 2.159 55 G HA2 -0.208 3.752 3.960 0.001 0.000 0.256 55 G HA3 -0.208 3.752 3.960 0.001 0.000 0.256 55 G C -0.131 174.718 174.900 -0.084 0.000 0.977 55 G CA 0.400 45.469 45.100 -0.052 0.000 0.652 55 G HN 0.593 nan 8.290 nan 0.000 0.531 56 E N 0.875 120.994 120.200 -0.135 0.000 2.151 56 E HA 0.594 4.944 4.350 0.001 0.000 0.275 56 E C -2.154 174.297 176.600 -0.249 0.000 0.936 56 E CA -2.124 54.183 56.400 -0.156 0.000 0.777 56 E CB 1.369 30.994 29.700 -0.125 0.000 1.108 56 E HN 0.142 nan 8.360 nan 0.000 0.401 57 P HA 0.112 nan 4.420 nan 0.000 0.269 57 P C -1.014 176.088 177.300 -0.329 0.000 1.215 57 P CA 0.081 63.032 63.100 -0.248 0.000 0.780 57 P CB 0.695 32.133 31.700 -0.436 0.000 0.898 58 T N 1.953 116.423 114.554 -0.140 0.000 3.077 58 T HA 0.274 4.624 4.350 0.001 0.000 0.359 58 T C -0.725 174.089 174.700 0.191 0.000 1.108 58 T CA -0.414 61.701 62.100 0.024 0.000 1.170 58 T CB -0.362 68.672 68.868 0.277 0.000 1.045 58 T HN 0.091 nan 8.240 nan 0.000 0.505 59 Y N 1.313 121.644 120.300 0.051 0.000 2.497 59 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 59 Y C 0.869 176.821 175.900 0.087 0.000 1.199 59 Y CA -1.144 56.931 58.100 -0.041 0.000 1.425 59 Y CB 0.256 38.660 38.460 -0.093 0.000 1.291 59 Y HN 0.279 nan 8.280 nan 0.000 0.562 60 V N 3.713 123.766 119.914 0.233 0.000 2.614 60 V HA -0.027 4.093 4.120 0.001 0.000 0.291 60 V C 0.947 177.216 176.094 0.292 0.000 1.049 60 V CA -0.037 62.452 62.300 0.314 0.000 1.038 60 V CB 0.975 32.987 31.823 0.315 0.000 0.980 60 V HN 0.916 nan 8.190 nan 0.000 0.481 61 D N 3.201 123.754 120.400 0.256 0.000 2.170 61 D HA -0.234 4.406 4.640 0.001 0.000 0.193 61 D C 1.634 178.024 176.300 0.150 0.000 1.004 61 D CA 2.164 56.278 54.000 0.189 0.000 0.860 61 D CB 0.069 40.962 40.800 0.155 0.000 0.931 61 D HN 0.885 nan 8.370 nan 0.000 0.448 62 D N -1.834 118.674 120.400 0.180 0.000 2.389 62 D HA -0.143 4.498 4.640 0.001 0.000 0.221 62 D C 0.510 176.703 176.300 -0.179 0.000 0.974 62 D CA 0.646 54.684 54.000 0.063 0.000 0.923 62 D CB -0.055 40.847 40.800 0.169 0.000 0.892 62 D HN 0.263 nan 8.370 nan 0.000 0.518 63 F N -0.035 119.842 119.950 -0.123 0.000 2.683 63 F HA 0.212 4.740 4.527 0.002 0.000 0.306 63 F C 0.895 176.612 175.800 -0.138 0.000 1.102 63 F CA -0.594 57.243 58.000 -0.271 0.000 1.244 63 F CB 0.102 38.726 39.000 -0.626 0.000 1.029 63 F HN -0.256 nan 8.300 nan 0.000 0.545 64 K N 0.866 121.281 120.400 0.025 0.000 2.485 64 K HA 0.308 4.628 4.320 0.001 0.000 0.277 64 K C 1.122 177.730 176.600 0.014 0.000 0.990 64 K CA 1.399 57.705 56.287 0.031 0.000 0.994 64 K CB 0.501 33.042 32.500 0.069 0.000 0.906 64 K HN 0.474 nan 8.250 nan 0.000 0.488 65 G N 4.772 113.568 108.800 -0.007 0.000 3.922 65 G HA2 -0.318 3.643 3.960 0.001 0.000 0.208 65 G HA3 -0.318 3.643 3.960 0.001 0.000 0.208 65 G C 1.083 175.936 174.900 -0.079 0.000 1.491 65 G CA 0.299 45.384 45.100 -0.025 0.000 1.017 65 G HN 0.652 nan 8.290 nan 0.000 0.603 66 R N 0.002 120.439 120.500 -0.105 0.000 2.140 66 R HA 0.341 4.682 4.340 0.001 0.000 0.213 66 R C 0.374 176.425 176.300 -0.415 0.000 1.059 66 R CA 0.461 56.400 56.100 -0.268 0.000 1.000 66 R CB -0.031 30.048 30.300 -0.369 0.000 0.910 66 R HN 0.314 nan 8.270 nan 0.000 0.455 67 F N 1.410 121.182 119.950 -0.297 0.000 2.404 67 F HA 0.340 4.867 4.527 0.000 0.000 0.359 67 F C 0.480 175.853 175.800 -0.711 0.000 1.134 67 F CA -0.849 56.879 58.000 -0.453 0.000 1.160 67 F CB 0.833 39.568 39.000 -0.441 0.000 1.186 67 F HN -0.009 nan 8.300 nan 0.000 0.526 68 A N 4.015 126.652 122.820 -0.304 0.000 2.306 68 A HA 0.831 5.152 4.320 0.001 0.000 0.330 68 A C -1.286 176.287 177.584 -0.018 0.000 1.146 68 A CA -0.382 51.564 52.037 -0.153 0.000 0.827 68 A CB 0.600 19.570 19.000 -0.051 0.000 1.178 68 A HN 0.475 nan 8.150 nan 0.000 0.490 69 F N 0.847 120.889 119.950 0.152 0.000 2.539 69 F HA 0.628 5.156 4.527 0.002 0.000 0.318 69 F C 0.480 176.358 175.800 0.129 0.000 1.135 69 F CA -0.956 57.100 58.000 0.092 0.000 0.915 69 F CB 2.085 41.186 39.000 0.168 0.000 1.176 69 F HN 0.683 nan 8.300 nan 0.000 0.440 70 S N 3.475 119.382 115.700 0.346 0.000 2.588 70 S HA 0.989 5.459 4.470 0.001 0.000 0.275 70 S C -1.004 173.789 174.600 0.322 0.000 1.130 70 S CA -0.791 57.585 58.200 0.293 0.000 0.855 70 S CB 2.571 65.935 63.200 0.273 0.000 1.116 70 S HN 0.641 nan 8.310 nan 0.000 0.472 71 L N -2.054 119.325 121.223 0.260 0.000 2.309 71 L HA 1.057 5.398 4.340 0.001 0.000 0.240 71 L C -1.161 175.838 176.870 0.215 0.000 1.136 71 L CA -0.943 54.015 54.840 0.197 0.000 0.985 71 L CB 1.106 43.272 42.059 0.178 0.000 1.572 71 L HN 0.714 nan 8.230 nan 0.000 0.426 72 E N -1.156 119.147 120.200 0.172 0.000 2.721 72 E HA 0.230 4.580 4.350 0.001 0.000 0.392 72 E C -0.333 176.343 176.600 0.126 0.000 1.068 72 E CA 0.167 56.660 56.400 0.155 0.000 0.744 72 E CB 0.374 30.193 29.700 0.198 0.000 1.593 72 E HN 0.709 nan 8.360 nan 0.000 0.382 73 T N -0.670 114.000 114.554 0.193 0.000 2.929 73 T HA -0.158 4.192 4.350 0.001 0.000 0.271 73 T C 1.665 176.425 174.700 0.100 0.000 1.085 73 T CA 1.521 63.768 62.100 0.245 0.000 1.125 73 T CB -0.043 68.972 68.868 0.243 0.000 0.874 73 T HN 0.412 nan 8.240 nan 0.000 0.494 74 S N 2.762 118.495 115.700 0.056 0.000 2.343 74 S HA -0.019 4.452 4.470 0.001 0.000 0.219 74 S C 2.526 177.106 174.600 -0.034 0.000 1.033 74 S CA 0.771 58.981 58.200 0.017 0.000 1.014 74 S CB -0.977 62.236 63.200 0.022 0.000 0.915 74 S HN 0.547 nan 8.310 nan 0.000 0.435 75 A N 1.245 124.047 122.820 -0.031 0.000 2.186 75 A HA 0.106 4.427 4.320 0.001 0.000 0.219 75 A C 1.446 178.900 177.584 -0.217 0.000 1.159 75 A CA 1.133 53.123 52.037 -0.079 0.000 0.680 75 A CB -1.182 17.806 19.000 -0.020 0.000 0.787 75 A HN 0.859 nan 8.150 nan 0.000 0.467 76 S N -1.172 114.329 115.700 -0.333 0.000 3.533 76 S HA -0.146 4.325 4.470 0.001 0.000 0.347 76 S C 0.309 174.314 174.600 -0.992 0.000 1.101 76 S CA 1.034 58.704 58.200 -0.884 0.000 1.009 76 S CB -2.076 60.685 63.200 -0.733 0.000 0.916 76 S HN 0.768 nan 8.310 nan 0.000 0.496 77 T N 1.198 115.434 114.554 -0.531 0.000 2.885 77 T HA 0.758 5.108 4.350 0.001 0.000 0.285 77 T C 0.013 174.511 174.700 -0.337 0.000 1.019 77 T CA 0.084 61.913 62.100 -0.453 0.000 1.010 77 T CB 1.903 70.537 68.868 -0.391 0.000 1.022 77 T HN 0.516 nan 8.240 nan 0.000 0.466 78 A N 2.086 124.714 122.820 -0.319 0.000 2.337 78 A HA 0.842 5.163 4.320 0.001 0.000 0.329 78 A C -1.785 175.699 177.584 -0.166 0.000 1.146 78 A CA -0.579 51.404 52.037 -0.090 0.000 0.800 78 A CB 0.731 19.800 19.000 0.115 0.000 1.220 78 A HN 0.754 nan 8.150 nan 0.000 0.472 79 Y N 0.299 120.816 120.300 0.362 0.000 2.492 79 Y HA 0.593 5.143 4.550 0.001 0.000 0.346 79 Y C -0.553 175.312 175.900 -0.059 0.000 0.997 79 Y CA -0.968 57.252 58.100 0.200 0.000 1.025 79 Y CB 2.238 40.755 38.460 0.094 0.000 1.263 79 Y HN 0.685 nan 8.280 nan 0.000 0.454 80 L N 2.821 123.881 121.223 -0.273 0.000 2.362 80 L HA 0.709 5.049 4.340 0.001 0.000 0.275 80 L C -0.835 175.877 176.870 -0.264 0.000 0.998 80 L CA -0.419 54.088 54.840 -0.554 0.000 0.820 80 L CB 1.849 43.060 42.059 -1.414 0.000 1.270 80 L HN 0.763 nan 8.230 nan 0.000 0.415 81 E N 4.414 124.502 120.200 -0.186 0.000 2.299 81 E HA 0.802 5.152 4.350 0.001 0.000 0.265 81 E C -1.899 174.520 176.600 -0.301 0.000 0.911 81 E CA -0.762 55.516 56.400 -0.203 0.000 0.789 81 E CB 1.794 31.405 29.700 -0.149 0.000 1.246 81 E HN 0.765 nan 8.360 nan 0.000 0.427 82 L N 2.548 123.696 121.223 -0.126 0.000 2.591 82 L HA 0.411 4.751 4.340 0.001 0.000 0.257 82 L C -1.337 175.504 176.870 -0.049 0.000 0.935 82 L CA -0.710 54.074 54.840 -0.093 0.000 0.873 82 L CB 2.121 44.141 42.059 -0.065 0.000 1.397 82 L HN 0.584 nan 8.230 nan 0.000 0.414 83 K N 0.645 121.032 120.400 -0.022 0.000 2.469 83 K HA 0.504 4.825 4.320 0.001 0.000 0.254 83 K C -0.440 176.177 176.600 0.027 0.000 0.939 83 K CA -0.849 55.435 56.287 -0.005 0.000 0.812 83 K CB 2.022 34.514 32.500 -0.012 0.000 1.301 83 K HN 0.453 nan 8.250 nan 0.000 0.433 84 N N 0.913 119.627 118.700 0.025 0.000 2.258 84 N HA -0.249 4.492 4.740 0.001 0.000 0.187 84 N C 1.218 176.768 175.510 0.065 0.000 1.012 84 N CA 1.655 54.731 53.050 0.042 0.000 0.870 84 N CB -0.008 38.491 38.487 0.021 0.000 0.977 84 N HN 0.796 nan 8.380 nan 0.000 0.434 85 E N 0.824 121.062 120.200 0.064 0.000 2.418 85 E HA -0.133 4.217 4.350 0.001 0.000 0.197 85 E C 0.437 177.113 176.600 0.127 0.000 1.026 85 E CA 0.803 57.252 56.400 0.081 0.000 0.862 85 E CB 0.128 29.863 29.700 0.060 0.000 0.799 85 E HN 0.311 nan 8.360 nan 0.000 0.518 86 D N 0.210 120.707 120.400 0.162 0.000 2.347 86 D HA -0.067 4.573 4.640 0.001 0.000 0.215 86 D C 0.109 176.578 176.300 0.282 0.000 0.976 86 D CA 0.554 54.718 54.000 0.274 0.000 0.884 86 D CB -0.222 40.765 40.800 0.313 0.000 0.915 86 D HN 0.054 nan 8.370 nan 0.000 0.526 87 T N 1.832 116.501 114.554 0.192 0.000 2.866 87 T HA 0.294 4.644 4.350 0.001 0.000 0.241 87 T C 0.303 175.072 174.700 0.115 0.000 1.018 87 T CA 0.027 62.228 62.100 0.169 0.000 1.368 87 T CB -0.288 68.664 68.868 0.139 0.000 1.025 87 T HN 0.119 nan 8.240 nan 0.000 0.575 88 A N 2.808 125.668 122.820 0.067 0.000 2.530 88 A HA 0.808 5.129 4.320 0.001 0.000 0.288 88 A C 0.034 177.433 177.584 -0.308 0.000 1.172 88 A CA -0.873 51.074 52.037 -0.150 0.000 0.733 88 A CB 1.474 20.298 19.000 -0.294 0.000 1.320 88 A HN 0.409 nan 8.150 nan 0.000 0.419 89 T N 0.901 115.259 114.554 -0.327 0.000 2.829 89 T HA 0.579 4.930 4.350 0.001 0.000 0.282 89 T C -1.470 172.911 174.700 -0.531 0.000 0.990 89 T CA 0.414 62.318 62.100 -0.327 0.000 1.028 89 T CB 0.098 68.808 68.868 -0.263 0.000 0.951 89 T HN 0.321 nan 8.240 nan 0.000 0.460 90 Y N 2.423 122.671 120.300 -0.088 0.000 2.331 90 Y HA 0.584 5.135 4.550 0.000 0.000 0.338 90 Y C -0.339 175.532 175.900 -0.048 0.000 0.992 90 Y CA -1.042 57.123 58.100 0.109 0.000 1.121 90 Y CB 0.861 39.498 38.460 0.294 0.000 1.184 90 Y HN 0.520 nan 8.280 nan 0.000 0.469 91 F N 2.111 122.243 119.950 0.302 0.000 2.492 91 F HA 0.645 5.172 4.527 0.000 0.000 0.327 91 F C -0.005 175.710 175.800 -0.141 0.000 1.079 91 F CA -1.274 56.812 58.000 0.143 0.000 0.967 91 F CB 1.285 40.454 39.000 0.282 0.000 1.169 91 F HN 0.521 nan 8.300 nan 0.000 0.472 92 c N 0.201 118.645 118.600 -0.259 0.000 2.456 92 c HA 0.980 5.550 4.570 0.001 0.000 0.325 92 c C -0.443 173.343 174.090 -0.505 0.000 1.217 92 c CA -0.621 55.234 56.329 -0.790 0.000 1.687 92 c CB 0.709 42.483 42.510 -1.228 0.000 2.270 92 c HN 0.960 nan 8.230 nan 0.000 0.499 93 T N 0.143 114.297 114.554 -0.666 0.000 2.952 93 T HA 0.611 4.961 4.350 0.001 0.000 0.305 93 T C -0.607 173.764 174.700 -0.550 0.000 1.064 93 T CA -0.721 60.961 62.100 -0.697 0.000 1.008 93 T CB 1.046 69.186 68.868 -1.213 0.000 1.078 93 T HN 1.128 nan 8.240 nan 0.000 0.459 94 R N 1.197 121.450 120.500 -0.412 0.000 2.389 94 R HA 0.622 4.963 4.340 0.001 0.000 0.295 94 R C 0.240 176.394 176.300 -0.244 0.000 1.075 94 R CA -0.638 55.275 56.100 -0.313 0.000 1.005 94 R CB 0.357 30.346 30.300 -0.519 0.000 0.987 94 R HN 0.796 nan 8.270 nan 0.000 0.452 95 G N 1.634 110.349 108.800 -0.141 0.000 2.348 95 G HA2 0.112 4.073 3.960 0.001 0.000 0.312 95 G HA3 0.112 4.073 3.960 0.001 0.000 0.312 95 G C -1.135 173.737 174.900 -0.048 0.000 1.126 95 G CA -0.700 44.378 45.100 -0.036 0.000 0.865 95 G HN 0.775 nan 8.290 nan 0.000 0.474 96 D N 1.507 121.915 120.400 0.013 0.000 2.374 96 D HA 0.162 4.803 4.640 0.001 0.000 0.240 96 D C 0.799 177.036 176.300 -0.106 0.000 1.229 96 D CA -0.446 53.581 54.000 0.044 0.000 0.895 96 D CB 0.227 41.105 40.800 0.129 0.000 1.046 96 D HN 0.415 nan 8.370 nan 0.000 0.498 97 Y N 2.067 122.318 120.300 -0.082 0.000 2.265 97 Y HA -0.336 4.214 4.550 0.001 0.000 0.280 97 Y C 1.912 177.768 175.900 -0.073 0.000 1.222 97 Y CA 0.908 58.956 58.100 -0.085 0.000 1.226 97 Y CB -0.537 37.886 38.460 -0.061 0.000 0.968 97 Y HN 0.353 nan 8.280 nan 0.000 0.540 98 V N -0.371 119.582 119.914 0.065 0.000 2.365 98 V HA -0.175 3.945 4.120 0.001 0.000 0.232 98 V C 1.541 177.626 176.094 -0.014 0.000 1.065 98 V CA 1.828 64.143 62.300 0.026 0.000 1.054 98 V CB -0.663 31.174 31.823 0.024 0.000 0.685 98 V HN 0.316 nan 8.190 nan 0.000 0.480 99 N N -0.151 118.534 118.700 -0.025 0.000 2.174 99 N HA 0.001 4.741 4.740 0.001 0.000 0.191 99 N C -0.072 175.378 175.510 -0.100 0.000 1.059 99 N CA 0.816 53.834 53.050 -0.054 0.000 0.889 99 N CB -0.287 38.174 38.487 -0.044 0.000 1.069 99 N HN 0.272 nan 8.380 nan 0.000 0.461 100 F N 1.921 121.755 119.950 -0.194 0.000 2.405 100 F HA 0.161 4.688 4.527 0.000 0.000 0.358 100 F C 0.784 176.423 175.800 -0.269 0.000 1.151 100 F CA -1.624 56.154 58.000 -0.371 0.000 1.161 100 F CB 0.020 38.621 39.000 -0.665 0.000 1.245 100 F HN 0.287 nan 8.300 nan 0.000 0.545 101 D N 0.586 120.944 120.400 -0.071 0.000 2.389 101 D HA 0.062 4.702 4.640 0.001 0.000 0.206 101 D C -0.054 176.239 176.300 -0.012 0.000 1.055 101 D CA 0.497 54.491 54.000 -0.010 0.000 0.856 101 D CB 0.469 41.243 40.800 -0.043 0.000 0.957 101 D HN 0.180 nan 8.370 nan 0.000 0.509 102 V N 1.177 120.996 119.914 -0.158 0.000 2.525 102 V HA 0.331 4.452 4.120 0.001 0.000 0.299 102 V C -1.264 174.754 176.094 -0.126 0.000 1.034 102 V CA -0.914 61.338 62.300 -0.080 0.000 0.863 102 V CB 1.727 33.432 31.823 -0.198 0.000 0.999 102 V HN 0.021 nan 8.190 nan 0.000 0.423 103 W N 2.366 123.632 121.300 -0.056 0.000 2.512 103 W HA 0.724 5.384 4.660 0.000 0.000 0.335 103 W C 0.738 177.261 176.519 0.007 0.000 1.088 103 W CA -0.286 57.044 57.345 -0.026 0.000 1.236 103 W CB 1.667 31.117 29.460 -0.016 0.000 1.307 103 W HN 0.718 nan 8.180 nan 0.000 0.567 104 G N 0.583 109.532 108.800 0.248 0.000 2.425 104 G HA2 0.450 4.410 3.960 0.001 0.000 0.302 104 G HA3 0.450 4.410 3.960 0.001 0.000 0.302 104 G C 0.764 175.817 174.900 0.255 0.000 1.159 104 G CA -0.118 45.074 45.100 0.154 0.000 0.865 104 G HN 0.756 nan 8.290 nan 0.000 0.515 105 A N 0.512 123.416 122.820 0.140 0.000 1.915 105 A HA 0.376 4.696 4.320 0.001 0.000 0.220 105 A C 1.612 179.218 177.584 0.037 0.000 1.198 105 A CA 2.257 54.359 52.037 0.109 0.000 0.647 105 A CB -0.855 18.176 19.000 0.051 0.000 0.825 105 A HN 2.598 nan 8.150 nan 0.000 0.456 106 G N -4.316 104.433 108.800 -0.086 0.000 2.453 106 G HA2 0.391 4.352 3.960 0.001 0.000 0.665 106 G HA3 0.391 4.352 3.960 0.001 0.000 0.665 106 G C -0.700 174.094 174.900 -0.177 0.000 1.411 106 G CA -0.266 44.596 45.100 -0.396 0.000 0.889 106 G HN 0.738 nan 8.290 nan 0.000 0.651 107 T N 1.788 116.278 114.554 -0.107 0.000 2.937 107 T HA 0.648 4.999 4.350 0.001 0.000 0.297 107 T C 0.218 174.992 174.700 0.122 0.000 0.991 107 T CA -0.105 62.031 62.100 0.060 0.000 0.990 107 T CB 1.422 70.392 68.868 0.170 0.000 0.991 107 T HN 0.890 nan 8.240 nan 0.000 0.440 108 T N 2.330 116.930 114.554 0.076 0.000 2.869 108 T HA 0.520 4.871 4.350 0.001 0.000 0.295 108 T C 0.069 174.869 174.700 0.167 0.000 0.987 108 T CA -0.650 61.503 62.100 0.089 0.000 1.109 108 T CB 0.879 69.773 68.868 0.044 0.000 0.932 108 T HN 0.326 nan 8.240 nan 0.000 0.518 109 V N 3.695 123.748 119.914 0.232 0.000 2.444 109 V HA 0.409 4.529 4.120 0.001 0.000 0.294 109 V C 0.150 176.350 176.094 0.176 0.000 1.022 109 V CA -0.873 61.555 62.300 0.214 0.000 0.850 109 V CB 1.722 33.710 31.823 0.275 0.000 0.992 109 V HN 1.061 nan 8.190 nan 0.000 0.426 110 T N 4.220 118.860 114.554 0.142 0.000 2.767 110 T HA 0.609 4.959 4.350 0.001 0.000 0.284 110 T C -0.304 174.487 174.700 0.152 0.000 0.973 110 T CA -0.490 61.703 62.100 0.154 0.000 0.996 110 T CB 1.614 70.576 68.868 0.158 0.000 0.927 110 T HN 0.321 nan 8.240 nan 0.000 0.456 111 V N 2.896 122.896 119.914 0.143 0.000 2.378 111 V HA 0.737 4.858 4.120 0.001 0.000 0.288 111 V C -0.045 176.107 176.094 0.096 0.000 1.016 111 V CA -0.485 61.880 62.300 0.108 0.000 0.840 111 V CB 1.478 33.350 31.823 0.080 0.000 0.994 111 V HN 0.953 nan 8.190 nan 0.000 0.431 112 S N 2.359 118.108 115.700 0.082 0.000 2.541 112 S HA 0.410 4.880 4.470 0.001 0.000 0.271 112 S C 0.709 175.249 174.600 -0.101 0.000 1.133 112 S CA -0.230 57.961 58.200 -0.014 0.000 0.876 112 S CB 2.226 65.453 63.200 0.046 0.000 1.105 112 S HN 0.707 nan 8.310 nan 0.000 0.470 113 S N 1.908 117.506 115.700 -0.170 0.000 2.562 113 S HA 0.285 4.755 4.470 0.001 0.000 0.221 113 S C 0.977 175.421 174.600 -0.260 0.000 0.975 113 S CA 0.202 58.306 58.200 -0.161 0.000 0.918 113 S CB -0.232 62.890 63.200 -0.129 0.000 0.772 113 S HN 0.955 nan 8.310 nan 0.000 0.531 114 A N 1.843 124.351 122.820 -0.520 0.000 2.492 114 A HA 0.457 4.777 4.320 0.001 0.000 0.236 114 A C 0.314 177.567 177.584 -0.552 0.000 1.078 114 A CA 0.136 51.690 52.037 -0.804 0.000 0.773 114 A CB 0.128 18.051 19.000 -1.794 0.000 1.023 114 A HN 0.186 nan 8.150 nan 0.000 0.504 115 K N -0.131 120.063 120.400 -0.342 0.000 2.259 115 K HA 0.481 4.802 4.320 0.001 0.000 0.249 115 K C -0.500 176.213 176.600 0.189 0.000 0.942 115 K CA -0.269 56.008 56.287 -0.016 0.000 0.816 115 K CB 1.335 33.819 32.500 -0.026 0.000 1.155 115 K HN 0.562 nan 8.250 nan 0.000 0.428 116 T N 3.082 117.818 114.554 0.304 0.000 2.734 116 T HA 0.083 4.433 4.350 0.001 0.000 0.269 116 T C -0.382 174.483 174.700 0.276 0.000 0.964 116 T CA 0.460 62.772 62.100 0.354 0.000 1.226 116 T CB -0.469 68.530 68.868 0.218 0.000 0.910 116 T HN 0.429 nan 8.240 nan 0.000 0.534 117 T N 6.832 121.580 114.554 0.323 0.000 2.824 117 T HA 0.364 4.715 4.350 0.001 0.000 0.280 117 T C -2.294 172.553 174.700 0.245 0.000 0.995 117 T CA -1.534 60.699 62.100 0.222 0.000 1.009 117 T CB 1.391 70.355 68.868 0.160 0.000 0.955 117 T HN 0.172 nan 8.240 nan 0.000 0.452 118 P HA 0.141 nan 4.420 nan 0.000 0.265 118 P C -2.412 174.907 177.300 0.032 0.000 1.187 118 P CA -0.872 62.303 63.100 0.125 0.000 0.766 118 P CB -0.212 31.542 31.700 0.091 0.000 0.820 119 P HA 0.132 nan 4.420 nan 0.000 0.272 119 P C -0.566 176.663 177.300 -0.120 0.000 1.230 119 P CA 0.065 63.117 63.100 -0.080 0.000 0.788 119 P CB 0.615 32.185 31.700 -0.216 0.000 0.949 120 S N 0.631 116.223 115.700 -0.180 0.000 2.433 120 S HA 0.396 4.867 4.470 0.001 0.000 0.310 120 S C -0.476 173.771 174.600 -0.588 0.000 1.097 120 S CA -0.538 57.408 58.200 -0.422 0.000 1.103 120 S CB 0.350 63.246 63.200 -0.507 0.000 0.992 120 S HN 0.111 nan 8.310 nan 0.000 0.469 121 V N 5.567 125.155 119.914 -0.544 0.000 2.357 121 V HA 0.423 4.543 4.120 0.001 0.000 0.284 121 V C -1.272 174.621 176.094 -0.335 0.000 1.018 121 V CA -0.601 61.488 62.300 -0.352 0.000 0.841 121 V CB 0.457 32.154 31.823 -0.209 0.000 0.991 121 V HN 0.751 nan 8.190 nan 0.000 0.437 122 Y N 5.913 126.225 120.300 0.019 0.000 2.377 122 Y HA 0.581 5.132 4.550 0.001 0.000 0.339 122 Y C -2.275 173.652 175.900 0.045 0.000 1.011 122 Y CA -3.347 54.772 58.100 0.031 0.000 1.093 122 Y CB 1.641 40.123 38.460 0.038 0.000 1.201 122 Y HN 0.443 nan 8.280 nan 0.000 0.455 123 P HA 0.316 nan 4.420 nan 0.000 0.286 123 P C -1.055 176.338 177.300 0.155 0.000 1.269 123 P CA -0.226 62.971 63.100 0.162 0.000 0.787 123 P CB 0.855 32.632 31.700 0.128 0.000 0.920 124 L N 2.628 123.949 121.223 0.163 0.000 2.319 124 L HA 0.769 5.109 4.340 0.001 0.000 0.281 124 L C 0.188 177.122 176.870 0.107 0.000 1.005 124 L CA -0.605 54.308 54.840 0.123 0.000 0.828 124 L CB 1.562 43.700 42.059 0.132 0.000 1.227 124 L HN 0.373 nan 8.230 nan 0.000 0.415 125 A N 4.574 127.439 122.820 0.075 0.000 2.413 125 A HA 0.910 5.230 4.320 0.001 0.000 0.307 125 A C -2.533 175.073 177.584 0.038 0.000 1.087 125 A CA -1.405 50.667 52.037 0.059 0.000 0.750 125 A CB 1.052 20.087 19.000 0.057 0.000 1.296 125 A HN 0.506 nan 8.150 nan 0.000 0.423 126 P HA 0.102 nan 4.420 nan 0.000 0.262 126 P C 0.413 177.722 177.300 0.016 0.000 1.199 126 P CA 0.434 63.545 63.100 0.018 0.000 0.763 126 P CB 0.341 32.048 31.700 0.013 0.000 0.790 127 G N 2.552 111.360 108.800 0.013 0.000 2.916 127 G HA2 0.222 4.183 3.960 0.001 0.000 0.280 127 G HA3 0.222 4.183 3.960 0.001 0.000 0.280 127 G C 0.631 175.535 174.900 0.007 0.000 0.758 127 G CA -0.211 44.895 45.100 0.010 0.000 1.993 127 G HN 0.530 nan 8.290 nan 0.000 0.564 128 S N -1.512 114.193 115.700 0.008 0.000 3.382 128 S HA -0.219 4.251 4.470 0.001 0.000 0.293 128 S C 0.964 175.567 174.600 0.005 0.000 1.262 128 S CA 0.357 58.561 58.200 0.007 0.000 0.969 128 S CB -1.871 61.332 63.200 0.005 0.000 1.136 128 S HN 1.820 nan 8.310 nan 0.000 0.635 129 A N 0.595 123.418 122.820 0.006 0.000 2.302 129 A HA 0.789 5.110 4.320 0.001 0.000 0.295 129 A C 0.607 178.193 177.584 0.003 0.000 1.235 129 A CA 0.310 52.349 52.037 0.004 0.000 0.876 129 A CB 0.411 19.414 19.000 0.004 0.000 1.133 129 A HN 1.264 nan 8.150 nan 0.000 0.533 134 T N -2.842 111.711 114.554 -0.000 0.000 2.861 134 T HA 0.365 4.716 4.350 0.001 0.000 0.265 134 T C 0.755 175.455 174.700 -0.001 0.000 1.104 134 T CA 0.165 62.264 62.100 -0.001 0.000 0.987 134 T CB 0.660 69.527 68.868 -0.002 0.000 2.051 134 T HN 0.347 nan 8.240 nan 0.000 0.570 135 N N -0.157 118.542 118.700 -0.002 0.000 2.606 135 N HA 0.010 4.750 4.740 0.001 0.000 0.208 135 N C 0.481 175.989 175.510 -0.004 0.000 1.046 135 N CA 0.928 53.976 53.050 -0.003 0.000 0.891 135 N CB 0.811 39.297 38.487 -0.002 0.000 1.344 135 N HN 0.734 nan 8.380 nan 0.000 0.437 136 S N -0.537 115.160 115.700 -0.006 0.000 2.946 136 S HA 0.305 4.775 4.470 0.001 0.000 0.194 136 S C -0.748 173.846 174.600 -0.011 0.000 0.773 136 S CA -0.640 57.555 58.200 -0.007 0.000 1.082 136 S CB -0.349 62.848 63.200 -0.006 0.000 1.393 136 S HN 0.030 nan 8.310 nan 0.000 0.551 137 M N 2.400 121.993 119.600 -0.012 0.000 2.321 137 M HA 0.676 5.156 4.480 0.001 0.000 0.315 137 M C -0.758 175.531 176.300 -0.019 0.000 1.052 137 M CA -0.675 54.614 55.300 -0.018 0.000 0.936 137 M CB 1.702 34.293 32.600 -0.015 0.000 1.639 137 M HN 0.195 nan 8.290 nan 0.000 0.433 138 V N 1.268 121.165 119.914 -0.028 0.000 2.864 138 V HA 0.811 4.932 4.120 0.001 0.000 0.314 138 V C 0.025 176.091 176.094 -0.047 0.000 1.073 138 V CA -0.884 61.400 62.300 -0.027 0.000 0.956 138 V CB 1.987 33.797 31.823 -0.021 0.000 1.023 138 V HN 0.895 nan 8.190 nan 0.000 0.435 139 T N 1.637 116.169 114.554 -0.038 0.000 2.912 139 T HA 0.692 5.043 4.350 0.001 0.000 0.326 139 T C -0.699 173.978 174.700 -0.038 0.000 1.080 139 T CA -0.586 61.485 62.100 -0.049 0.000 1.000 139 T CB 0.610 69.470 68.868 -0.013 0.000 1.008 139 T HN 0.237 nan 8.240 nan 0.000 0.473 140 L N 2.166 123.338 121.223 -0.085 0.000 2.416 140 L HA 0.997 5.337 4.340 0.001 0.000 0.263 140 L C 0.939 177.807 176.870 -0.003 0.000 1.065 140 L CA -0.307 54.520 54.840 -0.023 0.000 0.798 140 L CB 0.787 42.834 42.059 -0.020 0.000 1.267 140 L HN 0.998 nan 8.230 nan 0.000 0.467 141 G N -1.191 107.720 108.800 0.185 0.000 2.623 141 G HA2 0.527 4.487 3.960 0.001 0.000 0.290 141 G HA3 0.527 4.487 3.960 0.001 0.000 0.290 141 G C -2.156 173.038 174.900 0.491 0.000 1.437 141 G CA -0.301 45.011 45.100 0.353 0.000 0.798 141 G HN 0.599 nan 8.290 nan 0.000 0.488 142 c N -0.043 118.846 118.600 0.480 0.000 2.498 142 c HA 0.724 5.294 4.570 0.001 0.000 0.316 142 c C -0.584 173.624 174.090 0.197 0.000 1.209 142 c CA -0.566 55.907 56.329 0.239 0.000 1.518 142 c CB 0.841 43.354 42.510 0.006 0.000 2.147 142 c HN 0.778 nan 8.230 nan 0.000 0.483 143 L N 5.393 126.720 121.223 0.173 0.000 2.295 143 L HA 0.636 4.976 4.340 0.001 0.000 0.281 143 L C -0.655 176.292 176.870 0.128 0.000 1.018 143 L CA 0.124 55.074 54.840 0.184 0.000 0.841 143 L CB 1.095 43.294 42.059 0.233 0.000 1.218 143 L HN 0.483 nan 8.230 nan 0.000 0.424 144 V N 4.855 124.822 119.914 0.090 0.000 2.353 144 V HA 0.410 4.531 4.120 0.001 0.000 0.264 144 V C 0.119 176.303 176.094 0.150 0.000 1.049 144 V CA -0.449 61.861 62.300 0.017 0.000 0.896 144 V CB 0.636 32.411 31.823 -0.080 0.000 1.025 144 V HN 0.719 nan 8.190 nan 0.000 0.475 145 K N 3.659 124.127 120.400 0.112 0.000 2.292 145 K HA 0.671 4.992 4.320 0.001 0.000 0.257 145 K C 0.551 177.252 176.600 0.169 0.000 0.940 145 K CA 0.357 56.753 56.287 0.181 0.000 0.811 145 K CB 1.509 34.145 32.500 0.226 0.000 1.120 145 K HN 0.835 nan 8.250 nan 0.000 0.428 146 G N 3.337 112.243 108.800 0.176 0.000 2.246 146 G HA2 -0.286 3.675 3.960 0.001 0.000 0.273 146 G HA3 -0.286 3.675 3.960 0.001 0.000 0.273 146 G C -0.350 174.628 174.900 0.131 0.000 1.055 146 G CA 0.904 46.067 45.100 0.105 0.000 0.851 146 G HN 0.633 nan 8.290 nan 0.000 0.500 147 Y N -2.012 118.312 120.300 0.040 0.000 2.418 147 Y HA 0.879 5.429 4.550 0.001 0.000 0.327 147 Y C -0.058 175.955 175.900 0.189 0.000 1.309 147 Y CA -2.934 55.156 58.100 -0.016 0.000 1.423 147 Y CB 0.861 39.151 38.460 -0.284 0.000 1.423 147 Y HN 0.513 nan 8.280 nan 0.000 0.532 148 F N 1.452 121.475 119.950 0.122 0.000 2.669 148 F HA 0.515 5.043 4.527 0.001 0.000 0.315 148 F C -2.965 173.043 175.800 0.347 0.000 1.109 148 F CA -2.202 55.880 58.000 0.138 0.000 1.028 148 F CB 1.764 40.752 39.000 -0.020 0.000 1.287 148 F HN 0.433 nan 8.300 nan 0.000 0.452 149 P HA 0.224 nan 4.420 nan 0.000 0.323 149 P C -1.024 176.300 177.300 0.040 0.000 1.309 149 P CA -0.054 62.575 63.100 -0.786 0.000 0.739 149 P CB 0.893 32.096 31.700 -0.828 0.000 1.454 150 E N -0.255 119.964 120.200 0.031 0.000 2.250 150 E HA 0.374 4.724 4.350 0.001 0.000 0.269 150 E C -1.756 174.885 176.600 0.068 0.000 1.018 150 E CA -1.680 54.770 56.400 0.083 0.000 0.873 150 E CB 0.334 29.938 29.700 -0.160 0.000 1.134 150 E HN 0.401 nan 8.360 nan 0.000 0.403 151 P HA 0.260 nan 4.420 nan 0.000 0.286 151 P C -1.068 176.307 177.300 0.126 0.000 1.292 151 P CA -0.558 62.603 63.100 0.102 0.000 0.842 151 P CB 1.127 32.840 31.700 0.022 0.000 1.207 152 V N -3.411 116.477 119.914 -0.044 0.000 3.096 152 V HA 0.783 4.904 4.120 0.001 0.000 0.319 152 V C -0.344 175.677 176.094 -0.120 0.000 1.103 152 V CA -0.548 61.641 62.300 -0.185 0.000 1.016 152 V CB 1.368 32.858 31.823 -0.554 0.000 1.090 152 V HN 0.583 nan 8.190 nan 0.000 0.449 153 T N 1.750 116.231 114.554 -0.121 0.000 2.963 153 T HA 0.589 4.939 4.350 0.001 0.000 0.328 153 T C -0.234 174.388 174.700 -0.130 0.000 1.048 153 T CA -0.220 61.822 62.100 -0.097 0.000 1.033 153 T CB 1.023 69.849 68.868 -0.070 0.000 1.010 153 T HN 0.674 nan 8.240 nan 0.000 0.469 163 S N 0.077 115.784 115.700 0.011 0.000 3.549 163 S HA -0.130 4.341 4.470 0.001 0.000 0.366 163 S C 1.262 175.867 174.600 0.008 0.000 1.012 163 S CA 1.628 59.825 58.200 -0.005 0.000 1.141 163 S CB -1.376 61.820 63.200 -0.007 0.000 0.910 163 S HN 1.115 nan 8.310 nan 0.000 0.471 164 G N -1.111 107.705 108.800 0.026 0.000 2.159 164 G HA2 -0.251 3.709 3.960 0.001 0.000 0.227 164 G HA3 -0.251 3.709 3.960 0.001 0.000 0.227 164 G C 0.453 175.377 174.900 0.041 0.000 0.986 164 G CA 0.336 45.455 45.100 0.031 0.000 0.651 164 G HN 0.877 nan 8.290 nan 0.000 0.523 165 S N -0.853 114.878 115.700 0.052 0.000 2.539 165 S HA 0.393 4.864 4.470 0.001 0.000 0.221 165 S C 0.249 174.877 174.600 0.046 0.000 0.987 165 S CA -0.019 58.204 58.200 0.040 0.000 0.929 165 S CB 0.512 63.730 63.200 0.030 0.000 0.832 165 S HN 0.334 nan 8.310 nan 0.000 0.492 166 L N 1.655 122.926 121.223 0.081 0.000 2.371 166 L HA 0.491 4.831 4.340 0.001 0.000 0.262 166 L C 0.788 177.686 176.870 0.047 0.000 1.054 166 L CA 0.036 54.905 54.840 0.047 0.000 0.924 166 L CB 0.776 42.885 42.059 0.082 0.000 1.295 166 L HN 0.014 nan 8.230 nan 0.000 0.441 167 S N 0.506 116.210 115.700 0.008 0.000 2.432 167 S HA 0.200 4.671 4.470 0.001 0.000 0.203 167 S C 0.763 175.328 174.600 -0.058 0.000 0.987 167 S CA 0.372 58.570 58.200 -0.002 0.000 0.908 167 S CB 0.190 63.388 63.200 -0.003 0.000 0.883 167 S HN 0.641 nan 8.310 nan 0.000 0.577 168 S N 0.964 116.620 115.700 -0.073 0.000 2.572 168 S HA 0.506 4.977 4.470 0.001 0.000 0.267 168 S C 0.690 175.196 174.600 -0.155 0.000 1.361 168 S CA -0.013 58.119 58.200 -0.113 0.000 1.009 168 S CB -0.196 62.953 63.200 -0.085 0.000 0.888 168 S HN 1.242 nan 8.310 nan 0.000 0.553 172 H N 1.511 120.504 119.070 -0.128 0.000 2.852 172 H HA 0.381 4.938 4.556 0.001 0.000 0.274 172 H C -0.577 174.439 175.328 -0.519 0.000 1.321 172 H CA -0.326 55.539 56.048 -0.304 0.000 1.582 172 H CB 1.799 31.394 29.762 -0.278 0.000 1.699 172 H HN 0.662 nan 8.280 nan 0.000 0.546 173 T N 3.762 118.162 114.554 -0.257 0.000 2.780 173 T HA 0.293 4.643 4.350 0.001 0.000 0.294 173 T C 0.472 174.903 174.700 -0.449 0.000 0.949 173 T CA -0.274 61.694 62.100 -0.220 0.000 1.074 173 T CB 0.327 69.180 68.868 -0.025 0.000 0.910 173 T HN 0.117 nan 8.240 nan 0.000 0.501 174 F N 3.042 123.053 119.950 0.102 0.000 2.394 174 F HA 0.387 4.914 4.527 0.001 0.000 0.340 174 F C -1.808 174.030 175.800 0.063 0.000 1.105 174 F CA -2.750 55.293 58.000 0.072 0.000 1.124 174 F CB 0.024 39.063 39.000 0.065 0.000 1.145 174 F HN 0.327 nan 8.300 nan 0.000 0.505 175 P HA 0.023 nan 4.420 nan 0.000 0.261 175 P C -0.758 176.615 177.300 0.121 0.000 1.183 175 P CA 0.066 63.235 63.100 0.116 0.000 0.761 175 P CB 0.393 32.147 31.700 0.090 0.000 0.785 176 A N 3.792 126.655 122.820 0.071 0.000 2.524 176 A HA 0.356 4.677 4.320 0.001 0.000 0.250 176 A C 0.284 177.899 177.584 0.051 0.000 1.078 176 A CA -0.033 52.039 52.037 0.058 0.000 0.761 176 A CB -0.390 18.550 19.000 -0.100 0.000 1.012 176 A HN 0.439 nan 8.150 nan 0.000 0.500 177 V N 1.496 121.482 119.914 0.121 0.000 2.628 177 V HA 0.705 4.826 4.120 0.001 0.000 0.306 177 V C -0.283 175.935 176.094 0.207 0.000 1.045 177 V CA -1.032 61.352 62.300 0.140 0.000 0.905 177 V CB 1.114 32.999 31.823 0.104 0.000 0.997 177 V HN 0.989 nan 8.190 nan 0.000 0.436 178 L N 2.190 123.551 121.223 0.231 0.000 2.255 178 L HA 0.669 5.009 4.340 0.001 0.000 0.289 178 L C 0.127 177.029 176.870 0.054 0.000 1.046 178 L CA -0.291 54.650 54.840 0.167 0.000 0.816 178 L CB 1.027 43.130 42.059 0.075 0.000 1.197 178 L HN 0.926 nan 8.230 nan 0.000 0.427 179 Q N 2.682 122.501 119.800 0.031 0.000 2.303 179 Q HA 0.662 5.003 4.340 0.001 0.000 0.257 179 Q C -0.371 175.614 176.000 -0.026 0.000 0.941 179 Q CA -0.383 55.428 55.803 0.013 0.000 0.931 179 Q CB 1.227 29.982 28.738 0.027 0.000 1.215 179 Q HN 0.929 nan 8.270 nan 0.000 0.437 184 L N 0.772 121.845 121.223 -0.250 0.000 2.279 184 L HA 0.578 4.919 4.340 0.001 0.000 0.262 184 L C -0.785 175.913 176.870 -0.286 0.000 1.019 184 L CA -1.103 53.567 54.840 -0.284 0.000 0.823 184 L CB 1.031 43.014 42.059 -0.127 0.000 1.358 184 L HN -0.118 nan 8.230 nan 0.000 0.432 185 Y N -0.295 119.844 120.300 -0.269 0.000 2.320 185 Y HA 0.491 5.041 4.550 0.001 0.000 0.324 185 Y C 0.201 175.924 175.900 -0.295 0.000 1.190 185 Y CA -0.813 57.008 58.100 -0.467 0.000 1.215 185 Y CB 1.656 39.475 38.460 -1.069 0.000 1.221 185 Y HN 0.356 nan 8.280 nan 0.000 0.486 186 T N 4.714 119.357 114.554 0.147 0.000 2.916 186 T HA 0.662 5.012 4.350 0.001 0.000 0.298 186 T C -1.167 173.701 174.700 0.279 0.000 1.031 186 T CA -0.676 61.570 62.100 0.244 0.000 0.993 186 T CB 1.393 70.358 68.868 0.161 0.000 1.045 186 T HN 0.603 nan 8.240 nan 0.000 0.454 187 L N 1.180 122.589 121.223 0.311 0.000 2.397 187 L HA 0.941 5.281 4.340 0.001 0.000 0.251 187 L C -1.320 175.689 176.870 0.231 0.000 1.064 187 L CA -0.418 54.580 54.840 0.263 0.000 0.859 187 L CB 2.284 44.508 42.059 0.275 0.000 1.468 187 L HN 0.685 nan 8.230 nan 0.000 0.411 188 S N 0.103 115.977 115.700 0.290 0.000 2.570 188 S HA 0.690 5.161 4.470 0.001 0.000 0.270 188 S C -1.719 173.149 174.600 0.446 0.000 1.149 188 S CA -0.478 57.915 58.200 0.321 0.000 0.837 188 S CB 1.943 65.303 63.200 0.268 0.000 1.124 188 S HN 0.705 nan 8.310 nan 0.000 0.465 189 S N 1.246 117.209 115.700 0.438 0.000 2.540 189 S HA 0.816 5.286 4.470 0.001 0.000 0.275 189 S C -1.195 173.743 174.600 0.562 0.000 1.123 189 S CA -0.436 58.054 58.200 0.483 0.000 0.907 189 S CB 1.138 64.625 63.200 0.478 0.000 1.081 189 S HN 0.899 nan 8.310 nan 0.000 0.476 190 S N 2.141 118.046 115.700 0.342 0.000 2.570 190 S HA 0.850 5.320 4.470 0.001 0.000 0.286 190 S C -1.100 173.327 174.600 -0.287 0.000 1.099 190 S CA -0.792 57.450 58.200 0.069 0.000 0.913 190 S CB 1.541 64.853 63.200 0.187 0.000 1.085 190 S HN 1.076 nan 8.310 nan 0.000 0.480 191 V N 1.206 120.784 119.914 -0.561 0.000 2.638 191 V HA 0.664 4.785 4.120 0.001 0.000 0.306 191 V C -0.901 175.000 176.094 -0.322 0.000 1.052 191 V CA -0.182 61.757 62.300 -0.600 0.000 0.885 191 V CB 2.147 33.300 31.823 -1.117 0.000 0.999 191 V HN 1.085 nan 8.190 nan 0.000 0.424 192 T N 6.390 120.813 114.554 -0.219 0.000 2.832 192 T HA 0.425 4.775 4.350 0.001 0.000 0.313 192 T C -0.161 174.463 174.700 -0.126 0.000 1.035 192 T CA 0.007 62.029 62.100 -0.129 0.000 0.950 192 T CB 0.798 69.623 68.868 -0.072 0.000 0.984 192 T HN 0.521 nan 8.240 nan 0.000 0.486 193 V N 6.782 126.627 119.914 -0.114 0.000 2.953 193 V HA 0.320 4.440 4.120 0.001 0.000 0.304 193 V C -1.828 174.234 176.094 -0.053 0.000 1.073 193 V CA -2.112 60.138 62.300 -0.083 0.000 1.064 193 V CB 1.305 33.081 31.823 -0.078 0.000 1.047 193 V HN 0.638 nan 8.190 nan 0.000 0.478 194 P HA 0.105 nan 4.420 nan 0.000 0.269 194 P C 0.476 177.763 177.300 -0.021 0.000 1.252 194 P CA 0.083 63.167 63.100 -0.026 0.000 0.780 194 P CB 0.717 32.404 31.700 -0.021 0.000 0.829 195 S N 1.057 116.747 115.700 -0.017 0.000 2.488 195 S HA -0.107 4.364 4.470 0.001 0.000 0.246 195 S C 1.106 175.701 174.600 -0.007 0.000 0.992 195 S CA 0.510 58.703 58.200 -0.012 0.000 0.963 195 S CB -0.773 62.422 63.200 -0.009 0.000 0.754 195 S HN 0.518 nan 8.310 nan 0.000 0.519 203 S N -0.187 115.520 115.700 0.012 0.000 2.402 203 S HA -0.067 4.403 4.470 0.001 0.000 0.229 203 S C 0.909 175.517 174.600 0.013 0.000 1.021 203 S CA 0.871 59.078 58.200 0.011 0.000 0.974 203 S CB 0.346 63.551 63.200 0.008 0.000 0.800 203 S HN 0.407 nan 8.310 nan 0.000 0.484 204 E N 1.889 122.098 120.200 0.015 0.000 2.191 204 E HA 0.262 4.612 4.350 0.001 0.000 0.274 204 E C -0.864 175.752 176.600 0.027 0.000 0.948 204 E CA -0.237 56.173 56.400 0.018 0.000 0.802 204 E CB 1.276 30.984 29.700 0.013 0.000 1.137 204 E HN -0.004 nan 8.360 nan 0.000 0.397 205 T N 1.833 116.407 114.554 0.033 0.000 2.926 205 T HA 0.255 4.606 4.350 0.001 0.000 0.307 205 T C -0.327 174.412 174.700 0.065 0.000 1.059 205 T CA -0.124 62.003 62.100 0.046 0.000 1.122 205 T CB 0.525 69.418 68.868 0.042 0.000 0.972 205 T HN 0.249 nan 8.240 nan 0.000 0.545 206 V N 2.766 122.736 119.914 0.092 0.000 2.488 206 V HA 0.534 4.654 4.120 0.001 0.000 0.293 206 V C 0.000 176.219 176.094 0.207 0.000 1.027 206 V CA -0.790 61.603 62.300 0.155 0.000 0.862 206 V CB 1.865 33.776 31.823 0.146 0.000 1.008 206 V HN 0.998 nan 8.190 nan 0.000 0.428 207 T N 4.406 119.080 114.554 0.201 0.000 2.848 207 T HA 0.516 4.866 4.350 0.001 0.000 0.285 207 T C -0.174 174.513 174.700 -0.021 0.000 0.995 207 T CA -0.408 61.756 62.100 0.107 0.000 0.970 207 T CB 0.904 69.795 68.868 0.038 0.000 0.976 207 T HN 1.037 nan 8.240 nan 0.000 0.441 208 c N 4.092 122.502 118.600 -0.316 0.000 2.370 208 c HA 0.803 5.373 4.570 0.001 0.000 0.354 208 c C -0.176 173.634 174.090 -0.467 0.000 1.218 208 c CA -0.876 54.940 56.329 -0.855 0.000 2.154 208 c CB -0.676 40.943 42.510 -1.486 0.000 2.391 208 c HN 0.962 nan 8.230 nan 0.000 0.540 209 N N 1.403 119.839 118.700 -0.440 0.000 2.531 209 N HA 0.510 5.250 4.740 0.001 0.000 0.268 209 N C -1.373 173.989 175.510 -0.247 0.000 1.023 209 N CA -0.548 52.346 53.050 -0.258 0.000 0.896 209 N CB 1.865 40.244 38.487 -0.179 0.000 1.233 209 N HN 0.603 nan 8.380 nan 0.000 0.512 210 V N 1.458 121.245 119.914 -0.211 0.000 2.318 210 V HA 0.621 4.741 4.120 0.001 0.000 0.271 210 V C 0.269 176.282 176.094 -0.134 0.000 1.030 210 V CA -0.790 61.395 62.300 -0.193 0.000 0.844 210 V CB 0.633 32.330 31.823 -0.210 0.000 1.015 210 V HN 0.762 nan 8.190 nan 0.000 0.460 211 A N 3.792 126.545 122.820 -0.111 0.000 2.301 211 A HA 0.519 4.839 4.320 0.001 0.000 0.298 211 A C -0.080 177.489 177.584 -0.026 0.000 1.185 211 A CA -0.378 51.620 52.037 -0.065 0.000 0.830 211 A CB 0.140 19.103 19.000 -0.062 0.000 1.112 211 A HN 0.980 nan 8.150 nan 0.000 0.508 212 H N 4.594 123.598 119.070 -0.110 0.000 2.736 212 H HA 0.282 4.838 4.556 0.001 0.000 0.271 212 H C -2.201 173.097 175.328 -0.049 0.000 1.184 212 H CA -1.992 53.999 56.048 -0.096 0.000 1.378 212 H CB 1.305 31.014 29.762 -0.089 0.000 1.428 212 H HN 0.402 nan 8.280 nan 0.000 0.500 213 P HA -0.205 nan 4.420 nan 0.000 0.216 213 P C 1.333 178.467 177.300 -0.277 0.000 1.157 213 P CA 2.017 65.013 63.100 -0.173 0.000 0.880 213 P CB 0.134 31.768 31.700 -0.109 0.000 0.791 214 A N -0.765 121.775 122.820 -0.466 0.000 2.225 214 A HA -0.093 4.227 4.320 0.001 0.000 0.215 214 A C 1.799 179.168 177.584 -0.359 0.000 1.164 214 A CA 1.876 53.673 52.037 -0.399 0.000 0.710 214 A CB -1.041 17.747 19.000 -0.354 0.000 0.780 214 A HN 0.372 nan 8.150 nan 0.000 0.473 215 S N -3.335 112.118 115.700 -0.413 0.000 2.787 215 S HA 0.308 4.778 4.470 0.001 0.000 0.255 215 S C 0.387 174.953 174.600 -0.057 0.000 1.051 215 S CA 0.601 58.737 58.200 -0.107 0.000 1.124 215 S CB -0.205 63.046 63.200 0.085 0.000 1.104 215 S HN 0.622 nan 8.310 nan 0.000 0.623 216 S N 1.174 116.820 115.700 -0.090 0.000 3.608 216 S HA -0.114 4.356 4.470 0.001 0.000 0.382 216 S C -0.304 174.285 174.600 -0.017 0.000 0.945 216 S CA 0.892 59.063 58.200 -0.048 0.000 1.256 216 S CB -1.763 61.414 63.200 -0.039 0.000 0.913 216 S HN 0.753 nan 8.310 nan 0.000 0.518 217 T N 2.467 117.018 114.554 -0.005 0.000 2.881 217 T HA 0.415 4.765 4.350 0.001 0.000 0.291 217 T C -0.338 174.359 174.700 -0.006 0.000 0.990 217 T CA -0.658 61.449 62.100 0.012 0.000 0.976 217 T CB 1.225 70.129 68.868 0.060 0.000 0.970 217 T HN 0.228 nan 8.240 nan 0.000 0.438 218 K N 2.127 122.511 120.400 -0.025 0.000 2.259 218 K HA 0.825 5.146 4.320 0.001 0.000 0.249 218 K C -1.197 175.371 176.600 -0.053 0.000 0.942 218 K CA -0.943 55.318 56.287 -0.045 0.000 0.816 218 K CB 2.567 35.040 32.500 -0.045 0.000 1.155 218 K HN 0.252 nan 8.250 nan 0.000 0.428 219 V N 2.273 122.142 119.914 -0.076 0.000 2.686 219 V HA 0.249 4.370 4.120 0.001 0.000 0.306 219 V C -1.308 174.728 176.094 -0.097 0.000 1.065 219 V CA -0.936 61.315 62.300 -0.082 0.000 0.894 219 V CB 2.128 33.891 31.823 -0.100 0.000 1.004 219 V HN 0.719 nan 8.190 nan 0.000 0.424 220 D N 3.875 124.227 120.400 -0.079 0.000 2.391 220 D HA 0.490 5.130 4.640 0.001 0.000 0.245 220 D C -0.493 175.767 176.300 -0.066 0.000 1.069 220 D CA -0.460 53.489 54.000 -0.084 0.000 0.831 220 D CB 2.057 42.823 40.800 -0.057 0.000 1.204 220 D HN 0.265 nan 8.370 nan 0.000 0.503 221 K N 1.698 122.054 120.400 -0.073 0.000 2.413 221 K HA 0.251 4.571 4.320 0.001 0.000 0.257 221 K C -0.129 176.473 176.600 0.003 0.000 0.946 221 K CA -0.691 55.580 56.287 -0.028 0.000 0.823 221 K CB 2.776 35.265 32.500 -0.019 0.000 1.109 221 K HN 0.244 nan 8.250 nan 0.000 0.427 222 K N 4.755 125.170 120.400 0.026 0.000 2.379 222 K HA 0.135 4.455 4.320 0.001 0.000 0.284 222 K C 0.284 176.930 176.600 0.077 0.000 1.044 222 K CA -0.383 55.934 56.287 0.051 0.000 0.974 222 K CB 0.455 32.979 32.500 0.040 0.000 0.962 222 K HN 0.380 nan 8.250 nan 0.000 0.474 227 P HA -0.116 nan 4.420 nan 0.000 0.217 227 P C 0.508 177.825 177.300 0.028 0.000 1.148 227 P CA 1.451 64.568 63.100 0.029 0.000 0.834 227 P CB 0.375 32.088 31.700 0.022 0.000 0.783 228 R N 0.000 120.517 120.500 0.028 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.116 56.100 0.026 0.000 0.921 228 R CB 0.000 30.312 30.300 0.020 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535