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 1xf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 2 L N 1.329 122.514 121.223 -0.063 0.000 2.313 2 L HA 0.823 5.163 4.340 -0.000 0.000 0.283 2 L C -0.091 176.751 176.870 -0.047 0.000 1.013 2 L CA 0.217 55.011 54.840 -0.076 0.000 0.816 2 L CB 0.676 42.639 42.059 -0.160 0.000 1.236 2 L HN 0.754 nan 8.230 nan 0.000 0.419 3 Q N 5.399 125.186 119.800 -0.021 0.000 2.312 3 Q HA 0.787 5.127 4.340 -0.000 0.000 0.263 3 Q C -1.124 174.887 176.000 0.018 0.000 0.995 3 Q CA -0.737 55.069 55.803 0.006 0.000 0.853 3 Q CB 2.065 30.812 28.738 0.015 0.000 1.300 3 Q HN 0.705 nan 8.270 nan 0.000 0.448 4 M N 2.140 121.762 119.600 0.037 0.000 2.181 4 M HA 0.421 4.901 4.480 -0.000 0.000 0.323 4 M C -0.868 175.478 176.300 0.077 0.000 1.004 4 M CA -0.687 54.644 55.300 0.051 0.000 0.941 4 M CB 1.346 33.969 32.600 0.039 0.000 1.579 4 M HN 0.662 nan 8.290 nan 0.000 0.427 5 T N 3.037 117.642 114.554 0.085 0.000 2.853 5 T HA 0.345 4.695 4.350 -0.000 0.000 0.317 5 T C 0.004 174.776 174.700 0.121 0.000 1.059 5 T CA -0.357 61.799 62.100 0.093 0.000 0.954 5 T CB 0.770 69.685 68.868 0.078 0.000 0.994 5 T HN 0.561 nan 8.240 nan 0.000 0.479 6 Q N 2.174 122.054 119.800 0.134 0.000 2.235 6 Q HA 0.610 4.950 4.340 -0.000 0.000 0.250 6 Q C -0.877 175.210 176.000 0.145 0.000 0.909 6 Q CA -0.371 55.536 55.803 0.173 0.000 0.910 6 Q CB 0.816 29.672 28.738 0.197 0.000 1.223 6 Q HN 0.552 nan 8.270 nan 0.000 0.432 7 S N 3.696 119.489 115.700 0.156 0.000 2.546 7 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 7 S C -2.716 171.938 174.600 0.089 0.000 1.140 7 S CA -0.950 57.314 58.200 0.107 0.000 0.920 7 S CB 1.887 65.142 63.200 0.091 0.000 1.083 7 S HN 0.584 nan 8.310 nan 0.000 0.476 8 P HA 0.433 nan 4.420 nan 0.000 0.280 8 P C 0.295 177.631 177.300 0.059 0.000 1.272 8 P CA -0.497 62.636 63.100 0.055 0.000 0.819 8 P CB 0.812 32.536 31.700 0.040 0.000 1.122 9 A N 0.947 123.798 122.820 0.053 0.000 1.898 9 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 9 A C 0.937 178.548 177.584 0.046 0.000 1.181 9 A CA 1.469 53.535 52.037 0.048 0.000 0.620 9 A CB -0.872 18.153 19.000 0.042 0.000 0.819 9 A HN 0.624 nan 8.150 nan 0.000 0.442 10 S N -2.022 113.706 115.700 0.047 0.000 2.599 10 S HA 0.708 5.177 4.470 -0.000 0.000 0.287 10 S C -1.253 173.385 174.600 0.063 0.000 1.105 10 S CA -0.503 57.732 58.200 0.059 0.000 0.899 10 S CB 1.896 65.127 63.200 0.051 0.000 1.100 10 S HN 0.634 nan 8.310 nan 0.000 0.482 11 L N 1.356 122.631 121.223 0.087 0.000 2.641 11 L HA 0.585 4.925 4.340 -0.000 0.000 0.261 11 L C -1.233 175.723 176.870 0.143 0.000 0.926 11 L CA 0.054 54.947 54.840 0.088 0.000 0.917 11 L CB 1.892 43.985 42.059 0.056 0.000 1.361 11 L HN 0.668 nan 8.230 nan 0.000 0.417 12 S N 2.857 118.644 115.700 0.146 0.000 2.489 12 S HA 1.008 5.478 4.470 -0.000 0.000 0.291 12 S C -0.364 174.351 174.600 0.191 0.000 1.151 12 S CA 0.102 58.421 58.200 0.198 0.000 1.082 12 S CB 1.541 64.855 63.200 0.190 0.000 1.019 12 S HN 0.994 nan 8.310 nan 0.000 0.492 13 A N 2.209 125.194 122.820 0.274 0.000 2.588 13 A HA 0.840 5.160 4.320 -0.000 0.000 0.290 13 A C -0.915 176.832 177.584 0.271 0.000 1.136 13 A CA -0.721 51.465 52.037 0.248 0.000 0.681 13 A CB 1.215 20.343 19.000 0.213 0.000 1.282 13 A HN 0.597 nan 8.150 nan 0.000 0.421 14 S N -0.470 115.352 115.700 0.202 0.000 2.537 14 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 14 S C -0.210 174.514 174.600 0.205 0.000 1.092 14 S CA -0.518 57.760 58.200 0.130 0.000 1.048 14 S CB 1.633 64.861 63.200 0.048 0.000 1.053 14 S HN 0.808 nan 8.310 nan 0.000 0.501 15 V N 2.693 122.706 119.914 0.165 0.000 2.617 15 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 15 V C 1.497 177.633 176.094 0.070 0.000 1.040 15 V CA 1.909 64.303 62.300 0.155 0.000 1.149 15 V CB 0.016 31.895 31.823 0.093 0.000 0.914 15 V HN 1.307 nan 8.190 nan 0.000 0.487 16 G N 3.563 112.388 108.800 0.043 0.000 2.279 16 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 16 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 16 G C 0.292 175.187 174.900 -0.008 0.000 1.015 16 G CA 0.248 45.352 45.100 0.007 0.000 0.621 16 G HN 0.760 nan 8.290 nan 0.000 0.506 17 E N 1.083 121.288 120.200 0.008 0.000 2.373 17 E HA 0.545 4.894 4.350 -0.000 0.000 0.263 17 E C -0.350 176.216 176.600 -0.057 0.000 1.073 17 E CA 0.119 56.512 56.400 -0.010 0.000 0.894 17 E CB 0.544 30.257 29.700 0.021 0.000 1.008 17 E HN 0.120 nan 8.360 nan 0.000 0.420 18 T N 2.715 117.228 114.554 -0.068 0.000 2.794 18 T HA 0.450 4.800 4.350 -0.000 0.000 0.280 18 T C -0.661 173.975 174.700 -0.106 0.000 0.987 18 T CA -0.660 61.376 62.100 -0.107 0.000 0.993 18 T CB 1.083 69.895 68.868 -0.094 0.000 0.939 18 T HN 0.411 nan 8.240 nan 0.000 0.449 19 V N 0.740 120.562 119.914 -0.153 0.000 3.141 19 V HA 0.953 5.072 4.120 -0.000 0.000 0.312 19 V C -0.666 175.319 176.094 -0.181 0.000 1.157 19 V CA -0.786 61.426 62.300 -0.147 0.000 1.041 19 V CB 2.312 34.043 31.823 -0.154 0.000 1.071 19 V HN 0.771 nan 8.190 nan 0.000 0.441 20 T N 2.902 117.364 114.554 -0.153 0.000 2.928 20 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 20 T C -0.693 173.920 174.700 -0.144 0.000 1.000 20 T CA -0.095 61.908 62.100 -0.160 0.000 0.989 20 T CB 1.173 69.981 68.868 -0.101 0.000 1.005 20 T HN 0.701 nan 8.240 nan 0.000 0.442 21 I N 3.239 123.683 120.570 -0.209 0.000 2.441 21 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 21 I C 0.654 176.767 176.117 -0.006 0.000 0.994 21 I CA -0.685 60.537 61.300 -0.130 0.000 1.144 21 I CB 2.035 39.887 38.000 -0.247 0.000 1.314 21 I HN 0.669 nan 8.210 nan 0.000 0.445 22 T N 2.108 116.760 114.554 0.163 0.000 2.912 22 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 22 T C -0.896 174.045 174.700 0.401 0.000 1.030 22 T CA -0.729 61.540 62.100 0.281 0.000 1.020 22 T CB 1.817 70.783 68.868 0.164 0.000 1.056 22 T HN 0.673 nan 8.240 nan 0.000 0.480 23 c N 2.474 121.335 118.600 0.434 0.000 2.535 23 c HA 0.778 5.348 4.570 -0.000 0.000 0.319 23 c C -0.540 173.725 174.090 0.293 0.000 1.171 23 c CA -0.665 55.849 56.329 0.309 0.000 1.394 23 c CB 0.818 43.425 42.510 0.160 0.000 1.990 23 c HN 1.158 nan 8.230 nan 0.000 0.466 24 R N 4.079 124.699 120.500 0.200 0.000 2.439 24 R HA 0.695 5.035 4.340 -0.000 0.000 0.310 24 R C -0.304 176.084 176.300 0.146 0.000 0.955 24 R CA -0.150 56.057 56.100 0.179 0.000 0.853 24 R CB 1.434 31.802 30.300 0.113 0.000 1.171 24 R HN 0.916 nan 8.270 nan 0.000 0.449 25 A N 2.257 125.185 122.820 0.181 0.000 2.354 25 A HA 0.205 4.525 4.320 -0.000 0.000 0.269 25 A C 1.072 178.695 177.584 0.066 0.000 1.109 25 A CA -0.215 51.892 52.037 0.115 0.000 0.800 25 A CB 0.899 19.994 19.000 0.159 0.000 1.045 25 A HN 0.963 nan 8.150 nan 0.000 0.489 26 S N 0.873 116.591 115.700 0.030 0.000 2.453 26 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 26 S C 0.554 175.153 174.600 -0.002 0.000 1.005 26 S CA 0.987 59.194 58.200 0.012 0.000 0.949 26 S CB -0.411 62.791 63.200 0.002 0.000 0.774 26 S HN 0.893 nan 8.310 nan 0.000 0.510 27 E N 0.308 120.501 120.200 -0.011 0.000 2.456 27 E HA 0.365 4.715 4.350 -0.000 0.000 0.276 27 E C -1.356 175.218 176.600 -0.043 0.000 0.981 27 E CA -1.227 55.154 56.400 -0.031 0.000 0.814 27 E CB 0.261 29.936 29.700 -0.042 0.000 1.382 27 E HN -0.040 nan 8.360 nan 0.000 0.459 28 N N 1.092 119.730 118.700 -0.103 0.000 2.414 28 N HA -0.019 4.721 4.740 -0.000 0.000 0.268 28 N C 0.410 175.773 175.510 -0.244 0.000 1.286 28 N CA 0.260 53.179 53.050 -0.218 0.000 0.896 28 N CB 0.052 38.326 38.487 -0.355 0.000 1.093 28 N HN 0.604 nan 8.380 nan 0.000 0.480 29 I N 1.160 121.661 120.570 -0.115 0.000 4.050 29 I HA 0.258 4.428 4.170 -0.000 0.000 0.327 29 I C -0.208 175.959 176.117 0.083 0.000 1.473 29 I CA -0.532 60.817 61.300 0.081 0.000 1.124 29 I CB -0.333 37.848 38.000 0.302 0.000 1.129 29 I HN 0.425 nan 8.210 nan 0.000 0.428 30 Y N 1.545 121.874 120.300 0.049 0.000 2.887 30 Y HA -0.430 4.120 4.550 -0.000 0.000 0.467 30 Y C 1.797 177.673 175.900 -0.040 0.000 1.191 30 Y CA 1.719 59.748 58.100 -0.118 0.000 2.537 30 Y CB -1.616 36.604 38.460 -0.400 0.000 1.225 30 Y HN 0.370 nan 8.280 nan 0.000 0.630 31 S N -1.300 114.338 115.700 -0.103 0.000 2.575 31 S HA 0.273 4.743 4.470 -0.000 0.000 0.237 31 S C -0.448 174.090 174.600 -0.103 0.000 0.975 31 S CA -0.213 57.992 58.200 0.008 0.000 0.960 31 S CB -0.230 62.958 63.200 -0.020 0.000 0.822 31 S HN 0.388 nan 8.310 nan 0.000 0.472 32 Y N 2.112 122.294 120.300 -0.196 0.000 2.851 32 Y HA 0.616 5.166 4.550 -0.000 0.000 0.369 32 Y C -0.130 175.257 175.900 -0.855 0.000 1.226 32 Y CA -1.557 56.108 58.100 -0.725 0.000 1.949 32 Y CB -0.675 37.355 38.460 -0.717 0.000 2.059 32 Y HN 0.321 nan 8.280 nan 0.000 0.420 33 L N 1.016 121.986 121.223 -0.422 0.000 2.385 33 L HA 0.910 5.250 4.340 -0.000 0.000 0.273 33 L C -0.673 176.138 176.870 -0.098 0.000 0.990 33 L CA -0.593 53.974 54.840 -0.456 0.000 0.821 33 L CB 1.508 42.932 42.059 -1.057 0.000 1.279 33 L HN 0.224 nan 8.230 nan 0.000 0.412 34 A N 3.493 126.272 122.820 -0.069 0.000 2.356 34 A HA 0.805 5.124 4.320 -0.000 0.000 0.323 34 A C -2.026 175.393 177.584 -0.276 0.000 1.119 34 A CA -0.457 51.547 52.037 -0.056 0.000 0.790 34 A CB 0.821 19.823 19.000 0.003 0.000 1.273 34 A HN 0.724 nan 8.150 nan 0.000 0.452 35 W N 0.150 121.412 121.300 -0.063 0.000 2.632 35 W HA 0.648 5.308 4.660 -0.000 0.000 0.328 35 W C -1.196 175.242 176.519 -0.135 0.000 1.044 35 W CA 0.028 57.402 57.345 0.049 0.000 1.225 35 W CB 1.493 31.005 29.460 0.086 0.000 1.396 35 W HN 0.601 nan 8.180 nan 0.000 0.499 36 Y N 1.302 121.874 120.300 0.455 0.000 2.468 36 Y HA 0.361 4.911 4.550 -0.000 0.000 0.342 36 Y C 0.085 176.139 175.900 0.256 0.000 1.021 36 Y CA -1.301 56.983 58.100 0.305 0.000 1.079 36 Y CB 2.008 40.643 38.460 0.292 0.000 1.226 36 Y HN 0.308 nan 8.280 nan 0.000 0.460 37 Q N 2.671 122.580 119.800 0.180 0.000 2.282 37 Q HA 0.412 4.752 4.340 -0.000 0.000 0.260 37 Q C -1.491 174.495 176.000 -0.023 0.000 0.964 37 Q CA -0.869 54.835 55.803 -0.166 0.000 0.880 37 Q CB 1.802 30.357 28.738 -0.304 0.000 1.286 37 Q HN 0.802 nan 8.270 nan 0.000 0.445 38 Q N 3.326 123.089 119.800 -0.062 0.000 2.292 38 Q HA 0.360 4.700 4.340 -0.000 0.000 0.270 38 Q C -1.505 174.486 176.000 -0.015 0.000 1.024 38 Q CA -0.545 55.271 55.803 0.023 0.000 0.768 38 Q CB 1.570 30.387 28.738 0.131 0.000 1.250 38 Q HN 0.538 nan 8.270 nan 0.000 0.447 39 K N 2.005 122.402 120.400 -0.005 0.000 2.087 39 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 39 K C -0.483 176.135 176.600 0.030 0.000 0.988 39 K CA -0.767 55.529 56.287 0.015 0.000 0.915 39 K CB 1.043 33.555 32.500 0.021 0.000 1.043 39 K HN 0.491 nan 8.250 nan 0.000 0.457 40 Q N 0.235 120.059 119.800 0.040 0.000 2.286 40 Q HA 0.080 4.420 4.340 -0.000 0.000 0.290 40 Q C 0.595 176.612 176.000 0.028 0.000 1.049 40 Q CA 1.806 57.633 55.803 0.041 0.000 0.923 40 Q CB 0.286 29.052 28.738 0.048 0.000 1.183 40 Q HN 0.804 nan 8.270 nan 0.000 0.383 41 G N 2.879 111.693 108.800 0.023 0.000 2.160 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 41 G C -0.398 174.507 174.900 0.007 0.000 1.008 41 G CA 0.485 45.593 45.100 0.014 0.000 0.724 41 G HN 0.507 nan 8.290 nan 0.000 0.514 42 K N -0.296 120.107 120.400 0.006 0.000 2.482 42 K HA 0.588 4.908 4.320 -0.000 0.000 0.257 42 K C -0.038 176.559 176.600 -0.006 0.000 0.969 42 K CA -0.735 55.554 56.287 0.003 0.000 0.842 42 K CB 1.694 34.200 32.500 0.009 0.000 1.359 42 K HN 0.080 nan 8.250 nan 0.000 0.441 43 S N 2.604 118.299 115.700 -0.009 0.000 2.560 43 S HA 0.125 4.595 4.470 -0.000 0.000 0.284 43 S C -2.210 172.391 174.600 0.002 0.000 1.327 43 S CA -0.833 57.357 58.200 -0.017 0.000 1.055 43 S CB -0.046 63.148 63.200 -0.010 0.000 0.868 43 S HN 0.324 nan 8.310 nan 0.000 0.506 44 P HA 0.309 nan 4.420 nan 0.000 0.268 44 P C -0.629 176.750 177.300 0.132 0.000 1.208 44 P CA 0.032 63.167 63.100 0.059 0.000 0.777 44 P CB 0.232 31.930 31.700 -0.004 0.000 0.875 45 Q N 1.410 121.321 119.800 0.184 0.000 2.337 45 Q HA 0.524 4.864 4.340 -0.000 0.000 0.270 45 Q C -0.961 175.150 176.000 0.186 0.000 1.043 45 Q CA -0.976 54.921 55.803 0.157 0.000 0.794 45 Q CB 1.329 30.097 28.738 0.051 0.000 1.281 45 Q HN 0.563 nan 8.270 nan 0.000 0.446 46 L N 2.601 123.888 121.223 0.106 0.000 2.410 46 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 46 L C 0.281 177.060 176.870 -0.152 0.000 1.152 46 L CA 0.409 55.109 54.840 -0.234 0.000 0.855 46 L CB 0.420 42.371 42.059 -0.181 0.000 1.129 46 L HN 0.906 nan 8.230 nan 0.000 0.463 47 L N 4.693 125.805 121.223 -0.185 0.000 2.433 47 L HA 0.319 4.659 4.340 -0.000 0.000 0.200 47 L C -0.293 176.533 176.870 -0.074 0.000 1.059 47 L CA -0.009 54.734 54.840 -0.162 0.000 0.835 47 L CB 0.259 42.164 42.059 -0.256 0.000 1.076 47 L HN 0.397 nan 8.230 nan 0.000 0.481 48 V N -0.249 119.663 119.914 -0.003 0.000 2.760 48 V HA 0.368 4.488 4.120 -0.000 0.000 0.309 48 V C -1.241 174.907 176.094 0.090 0.000 1.077 48 V CA -0.796 61.538 62.300 0.056 0.000 0.910 48 V CB 1.675 33.623 31.823 0.207 0.000 1.008 48 V HN 0.209 nan 8.190 nan 0.000 0.424 49 Y N 1.310 121.595 120.300 -0.024 0.000 2.633 49 Y HA 0.726 5.276 4.550 -0.000 0.000 0.339 49 Y C 0.435 176.405 175.900 0.117 0.000 1.045 49 Y CA -1.458 56.613 58.100 -0.048 0.000 1.098 49 Y CB 1.043 39.344 38.460 -0.265 0.000 1.296 49 Y HN 0.525 nan 8.280 nan 0.000 0.494 50 N N 0.307 119.307 118.700 0.499 0.000 2.725 50 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 50 N C 0.643 176.262 175.510 0.181 0.000 1.103 50 N CA 1.648 54.910 53.050 0.354 0.000 0.707 50 N CB -1.121 37.505 38.487 0.232 0.000 1.043 50 N HN 1.560 nan 8.380 nan 0.000 0.553 51 A N -2.782 120.157 122.820 0.197 0.000 3.925 51 A HA -0.388 3.932 4.320 -0.000 0.000 0.247 51 A C 1.586 179.313 177.584 0.238 0.000 0.630 51 A CA 3.252 55.432 52.037 0.239 0.000 1.174 51 A CB -1.919 17.295 19.000 0.357 0.000 1.222 51 A HN 1.384 nan 8.150 nan 0.000 0.676 52 K N -2.490 117.974 120.400 0.107 0.000 2.558 52 K HA 0.420 4.740 4.320 -0.000 0.000 0.215 52 K C 0.139 176.705 176.600 -0.057 0.000 1.298 52 K CA 1.044 57.363 56.287 0.053 0.000 1.008 52 K CB -0.616 31.916 32.500 0.054 0.000 1.073 52 K HN 0.954 nan 8.250 nan 0.000 0.606 53 T N 3.229 117.661 114.554 -0.203 0.000 2.749 53 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 53 T C 0.126 174.593 174.700 -0.388 0.000 0.936 53 T CA -0.511 61.359 62.100 -0.384 0.000 1.060 53 T CB 0.515 68.926 68.868 -0.762 0.000 0.904 53 T HN 0.260 nan 8.240 nan 0.000 0.500 54 L N 3.058 124.169 121.223 -0.188 0.000 2.455 54 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 54 L C 1.189 178.030 176.870 -0.049 0.000 1.174 54 L CA -0.728 54.058 54.840 -0.090 0.000 0.869 54 L CB 0.162 42.211 42.059 -0.017 0.000 1.130 54 L HN 0.706 nan 8.230 nan 0.000 0.474 55 A N 2.733 125.578 122.820 0.042 0.000 2.448 55 A HA 0.387 4.706 4.320 -0.000 0.000 0.239 55 A C 0.621 178.249 177.584 0.073 0.000 1.080 55 A CA 0.116 52.240 52.037 0.145 0.000 0.779 55 A CB 0.086 19.143 19.000 0.096 0.000 1.026 55 A HN 0.811 nan 8.150 nan 0.000 0.499 56 E N -0.234 120.013 120.200 0.078 0.000 2.465 56 E HA 0.408 4.757 4.350 -0.000 0.000 0.260 56 E C 1.465 178.084 176.600 0.032 0.000 0.980 56 E CA 0.622 57.052 56.400 0.050 0.000 0.927 56 E CB -0.561 nan 29.700 nan 0.000 0.934 56 E HN 2.574 nan 8.360 nan 0.000 0.459 57 G N 0.839 109.658 108.800 0.031 0.000 2.212 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.266 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.266 57 G C 0.654 175.575 174.900 0.034 0.000 0.978 57 G CA 0.288 45.406 45.100 0.031 0.000 0.632 57 G HN 1.401 nan 8.290 nan 0.000 0.537 58 V N 3.062 122.991 119.914 0.025 0.000 2.470 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.276 58 V C -1.054 175.099 176.094 0.098 0.000 1.040 58 V CA -0.969 61.343 62.300 0.021 0.000 1.008 58 V CB 0.996 32.790 31.823 -0.049 0.000 0.990 58 V HN 0.207 nan 8.190 nan 0.000 0.477 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C 0.770 178.195 177.300 0.209 0.000 1.215 59 P CA -0.161 63.049 63.100 0.183 0.000 0.780 59 P CB 0.513 32.336 31.700 0.204 0.000 0.898 60 S N 1.982 117.744 115.700 0.105 0.000 2.555 60 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 60 S C 1.458 176.077 174.600 0.033 0.000 0.978 60 S CA 0.234 58.476 58.200 0.070 0.000 0.934 60 S CB -0.729 62.490 63.200 0.031 0.000 0.766 60 S HN 0.550 nan 8.310 nan 0.000 0.533 61 R N 0.243 120.733 120.500 -0.018 0.000 2.193 61 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 61 R C -0.350 175.784 176.300 -0.276 0.000 1.110 61 R CA 0.468 56.466 56.100 -0.171 0.000 0.988 61 R CB -0.726 29.416 30.300 -0.262 0.000 0.871 61 R HN 0.401 nan 8.270 nan 0.000 0.458 62 F N 2.561 122.471 119.950 -0.066 0.000 2.445 62 F HA 0.185 4.712 4.527 -0.000 0.000 0.359 62 F C 0.273 176.021 175.800 -0.086 0.000 1.101 62 F CA -0.354 57.590 58.000 -0.094 0.000 1.177 62 F CB 1.297 40.257 39.000 -0.067 0.000 1.110 62 F HN 0.032 nan 8.300 nan 0.000 0.522 63 S N 1.701 117.418 115.700 0.028 0.000 2.647 63 S HA 0.772 5.241 4.470 -0.000 0.000 0.300 63 S C -0.278 174.310 174.600 -0.020 0.000 1.129 63 S CA -0.934 57.270 58.200 0.007 0.000 1.029 63 S CB 1.307 64.495 63.200 -0.019 0.000 1.007 63 S HN 0.837 nan 8.310 nan 0.000 0.484 64 G N 1.483 110.298 108.800 0.026 0.000 2.425 64 G HA2 0.678 4.638 3.960 -0.000 0.000 0.302 64 G HA3 0.678 4.638 3.960 -0.000 0.000 0.302 64 G C -0.337 174.639 174.900 0.125 0.000 1.159 64 G CA -0.510 44.641 45.100 0.085 0.000 0.865 64 G HN 1.391 nan 8.290 nan 0.000 0.515 65 S N -1.041 114.772 115.700 0.189 0.000 2.656 65 S HA 0.931 5.401 4.470 -0.000 0.000 0.273 65 S C -0.166 174.564 174.600 0.215 0.000 1.168 65 S CA -0.034 58.258 58.200 0.154 0.000 0.817 65 S CB 1.609 64.846 63.200 0.062 0.000 1.146 65 S HN 2.580 nan 8.310 nan 0.000 0.475 66 G N -0.198 108.643 108.800 0.068 0.000 2.515 66 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 66 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 66 G C -0.828 173.892 174.900 -0.299 0.000 1.274 66 G CA -0.324 44.659 45.100 -0.195 0.000 0.874 66 G HN 1.541 nan 8.290 nan 0.000 0.631 67 S N -0.650 114.650 115.700 -0.667 0.000 2.543 67 S HA 0.877 5.347 4.470 -0.000 0.000 0.274 67 S C 0.889 175.238 174.600 -0.419 0.000 1.149 67 S CA 1.104 59.095 58.200 -0.349 0.000 0.866 67 S CB 1.254 64.384 63.200 -0.117 0.000 1.111 67 S HN 2.875 nan 8.310 nan 0.000 0.457 68 G N 2.271 110.985 108.800 -0.143 0.000 2.720 68 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.293 68 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.293 68 G C 0.972 175.847 174.900 -0.042 0.000 1.256 68 G CA 1.530 46.555 45.100 -0.125 0.000 0.974 68 G HN 1.629 nan 8.290 nan 0.000 0.551 69 T N -1.980 112.501 114.554 -0.122 0.000 3.001 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.251 69 T C 0.765 175.450 174.700 -0.025 0.000 1.040 69 T CA 1.246 63.354 62.100 0.014 0.000 0.985 69 T CB 0.549 69.415 68.868 -0.003 0.000 1.011 69 T HN 0.571 nan 8.240 nan 0.000 0.509 70 Q N 0.745 120.332 119.800 -0.354 0.000 2.331 70 Q HA 0.616 4.956 4.340 -0.000 0.000 0.267 70 Q C -1.725 173.940 176.000 -0.558 0.000 1.006 70 Q CA -0.395 55.259 55.803 -0.247 0.000 0.818 70 Q CB 1.922 30.568 28.738 -0.154 0.000 1.276 70 Q HN 0.403 nan 8.270 nan 0.000 0.450 71 F N 0.117 120.143 119.950 0.126 0.000 2.613 71 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 71 F C -0.008 175.970 175.800 0.296 0.000 1.075 71 F CA -0.765 57.360 58.000 0.209 0.000 0.945 71 F CB 2.247 41.390 39.000 0.239 0.000 1.310 71 F HN 0.413 nan 8.300 nan 0.000 0.467 72 S N 1.489 117.487 115.700 0.497 0.000 2.543 72 S HA 0.720 5.189 4.470 -0.000 0.000 0.271 72 S C -2.007 172.600 174.600 0.011 0.000 1.148 72 S CA -0.702 57.642 58.200 0.239 0.000 0.914 72 S CB 1.792 65.045 63.200 0.089 0.000 1.096 72 S HN 0.693 nan 8.310 nan 0.000 0.471 73 L N 2.456 123.397 121.223 -0.471 0.000 2.294 73 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 73 L C -0.265 176.344 176.870 -0.436 0.000 1.015 73 L CA -0.274 54.128 54.840 -0.730 0.000 0.831 73 L CB 1.072 42.188 42.059 -1.571 0.000 1.217 73 L HN 0.900 nan 8.230 nan 0.000 0.420 74 K N 5.338 125.575 120.400 -0.271 0.000 2.172 74 K HA 0.592 4.912 4.320 -0.000 0.000 0.276 74 K C -1.117 175.319 176.600 -0.273 0.000 1.013 74 K CA -0.393 55.756 56.287 -0.230 0.000 0.913 74 K CB 0.760 33.169 32.500 -0.150 0.000 1.055 74 K HN 0.679 nan 8.250 nan 0.000 0.461 75 I N 4.226 124.592 120.570 -0.341 0.000 2.382 75 I HA 0.203 4.372 4.170 -0.000 0.000 0.285 75 I C -0.381 175.521 176.117 -0.360 0.000 1.007 75 I CA -0.887 60.122 61.300 -0.486 0.000 1.142 75 I CB 1.383 39.005 38.000 -0.631 0.000 1.289 75 I HN 0.509 nan 8.210 nan 0.000 0.453 76 N N 4.370 122.882 118.700 -0.314 0.000 2.458 76 N HA 0.016 4.756 4.740 -0.000 0.000 0.270 76 N C 0.341 175.728 175.510 -0.205 0.000 1.102 76 N CA 0.167 53.091 53.050 -0.210 0.000 0.967 76 N CB 1.489 39.883 38.487 -0.155 0.000 1.078 76 N HN 0.710 nan 8.380 nan 0.000 0.471 77 S N 2.346 117.958 115.700 -0.148 0.000 3.386 77 S HA -0.197 4.273 4.470 -0.000 0.000 0.403 77 S C 0.273 174.796 174.600 -0.128 0.000 0.893 77 S CA -0.332 57.804 58.200 -0.108 0.000 1.336 77 S CB -1.417 61.736 63.200 -0.079 0.000 0.925 77 S HN 0.478 nan 8.310 nan 0.000 0.589 78 L N 3.109 124.248 121.223 -0.141 0.000 2.693 78 L HA -0.075 4.265 4.340 -0.000 0.000 0.292 78 L C 1.083 177.947 176.870 -0.010 0.000 1.243 78 L CA 0.690 55.446 54.840 -0.140 0.000 0.903 78 L CB 0.197 42.185 42.059 -0.119 0.000 1.160 78 L HN 0.588 nan 8.230 nan 0.000 0.496 79 Q N 4.788 124.586 119.800 -0.004 0.000 2.297 79 Q HA 0.327 4.667 4.340 -0.000 0.000 0.269 79 Q C -1.630 174.504 176.000 0.223 0.000 1.051 79 Q CA -2.075 53.780 55.803 0.088 0.000 0.869 79 Q CB 1.099 29.865 28.738 0.046 0.000 1.346 79 Q HN 0.230 nan 8.270 nan 0.000 0.457 80 P HA -0.183 nan 4.420 nan 0.000 0.216 80 P C 0.871 178.359 177.300 0.313 0.000 1.150 80 P CA 1.378 64.646 63.100 0.280 0.000 0.837 80 P CB 0.281 32.052 31.700 0.119 0.000 0.786 81 E N -0.412 119.910 120.200 0.204 0.000 2.472 81 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 81 E C 0.466 177.187 176.600 0.203 0.000 1.046 81 E CA 1.042 57.548 56.400 0.177 0.000 0.871 81 E CB -0.862 28.918 29.700 0.133 0.000 0.806 81 E HN 0.275 nan 8.360 nan 0.000 0.533 82 D N 0.249 120.769 120.400 0.199 0.000 2.348 82 D HA 0.063 4.702 4.640 -0.000 0.000 0.211 82 D C -0.163 176.170 176.300 0.056 0.000 0.998 82 D CA 0.129 54.224 54.000 0.158 0.000 0.873 82 D CB -0.228 40.552 40.800 -0.033 0.000 0.925 82 D HN 0.129 nan 8.370 nan 0.000 0.524 83 F N 0.755 120.812 119.950 0.178 0.000 2.456 83 F HA 0.467 4.994 4.527 -0.000 0.000 0.358 83 F C 1.532 177.400 175.800 0.112 0.000 1.095 83 F CA 0.424 58.519 58.000 0.158 0.000 1.216 83 F CB 1.210 40.267 39.000 0.096 0.000 1.125 83 F HN -0.060 nan 8.300 nan 0.000 0.549 84 G N 1.118 110.056 108.800 0.230 0.000 2.368 84 G HA2 0.277 4.237 3.960 -0.000 0.000 0.269 84 G HA3 0.277 4.237 3.960 -0.000 0.000 0.269 84 G C -1.565 173.363 174.900 0.045 0.000 1.291 84 G CA -0.921 44.231 45.100 0.087 0.000 0.903 84 G HN 0.533 nan 8.290 nan 0.000 0.483 85 S N -0.819 114.834 115.700 -0.078 0.000 2.593 85 S HA 0.818 5.288 4.470 -0.000 0.000 0.297 85 S C -1.518 172.895 174.600 -0.311 0.000 1.112 85 S CA -0.232 57.910 58.200 -0.097 0.000 1.043 85 S CB 1.206 64.376 63.200 -0.049 0.000 1.054 85 S HN 0.442 nan 8.310 nan 0.000 0.516 86 Y N 0.662 120.876 120.300 -0.144 0.000 2.477 86 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 86 Y C -1.067 174.757 175.900 -0.126 0.000 0.981 86 Y CA -0.758 57.359 58.100 0.029 0.000 1.033 86 Y CB 1.391 39.914 38.460 0.105 0.000 1.245 86 Y HN 0.579 nan 8.280 nan 0.000 0.455 87 Y N 1.360 121.973 120.300 0.523 0.000 2.406 87 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 87 Y C 0.056 176.222 175.900 0.443 0.000 0.975 87 Y CA -1.443 56.928 58.100 0.453 0.000 1.056 87 Y CB 1.336 40.005 38.460 0.348 0.000 1.210 87 Y HN 0.779 nan 8.280 nan 0.000 0.448 88 c N 1.509 120.231 118.600 0.203 0.000 2.422 88 c HA 0.782 5.352 4.570 -0.000 0.000 0.364 88 c C -0.390 173.678 174.090 -0.036 0.000 1.251 88 c CA -0.498 55.569 56.329 -0.436 0.000 2.441 88 c CB 1.136 43.022 42.510 -1.040 0.000 2.393 88 c HN 0.899 nan 8.230 nan 0.000 0.606 89 Q N 0.283 119.968 119.800 -0.191 0.000 2.378 89 Q HA 0.173 4.513 4.340 -0.000 0.000 0.262 89 Q C -1.248 174.645 176.000 -0.177 0.000 0.978 89 Q CA -0.274 55.392 55.803 -0.229 0.000 0.918 89 Q CB 1.238 29.708 28.738 -0.446 0.000 1.415 89 Q HN 1.054 nan 8.270 nan 0.000 0.409 90 H N 3.857 122.779 119.070 -0.247 0.000 3.004 90 H HA 0.046 4.602 4.556 -0.000 0.000 0.316 90 H C -0.700 174.564 175.328 -0.107 0.000 1.014 90 H CA 1.407 57.340 56.048 -0.191 0.000 1.454 90 H CB 0.379 30.053 29.762 -0.147 0.000 1.472 90 H HN 0.755 nan 8.280 nan 0.000 0.571 91 H N 2.395 121.184 119.070 -0.468 0.000 3.117 91 H HA 0.200 4.756 4.556 -0.000 0.000 0.288 91 H C 0.543 175.618 175.328 -0.421 0.000 1.604 91 H CA -0.274 55.591 56.048 -0.305 0.000 1.488 91 H CB 0.629 30.309 29.762 -0.135 0.000 1.813 91 H HN 0.675 nan 8.280 nan 0.000 0.817 92 Y N -0.903 119.218 120.300 -0.298 0.000 2.740 92 Y HA -0.335 4.215 4.550 -0.000 0.000 0.482 92 Y C 0.647 176.392 175.900 -0.258 0.000 1.156 92 Y CA 2.516 60.326 58.100 -0.484 0.000 2.839 92 Y CB -1.422 36.209 38.460 -1.381 0.000 0.979 92 Y HN 1.157 nan 8.280 nan 0.000 0.561 93 G N -0.306 108.507 108.800 0.021 0.000 2.569 93 G HA2 0.543 4.503 3.960 -0.000 0.000 0.300 93 G HA3 0.543 4.503 3.960 -0.000 0.000 0.300 93 G C -0.717 174.291 174.900 0.180 0.000 1.269 93 G CA -0.156 45.025 45.100 0.136 0.000 0.959 93 G HN 0.769 nan 8.290 nan 0.000 0.478 94 T N 0.011 114.593 114.554 0.046 0.000 2.882 94 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 94 T C -2.033 172.631 174.700 -0.059 0.000 0.992 94 T CA -1.198 60.900 62.100 -0.004 0.000 1.076 94 T CB 1.577 70.431 68.868 -0.024 0.000 0.961 94 T HN 0.425 nan 8.240 nan 0.000 0.490 95 P HA 0.290 nan 4.420 nan 0.000 0.278 95 P C -0.311 176.957 177.300 -0.053 0.000 1.238 95 P CA -0.797 62.260 63.100 -0.072 0.000 0.794 95 P CB 0.673 32.329 31.700 -0.073 0.000 0.955 96 L N 2.533 123.747 121.223 -0.016 0.000 2.583 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.239 96 L C 0.452 177.214 176.870 -0.179 0.000 1.347 96 L CA 0.430 55.255 54.840 -0.025 0.000 1.246 96 L CB -1.478 40.524 42.059 -0.094 0.000 1.496 96 L HN 0.370 nan 8.230 nan 0.000 0.413 97 T N 0.520 115.005 114.554 -0.114 0.000 2.901 97 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 97 T C 0.130 174.735 174.700 -0.158 0.000 1.012 97 T CA 0.028 62.072 62.100 -0.093 0.000 1.135 97 T CB 0.507 69.351 68.868 -0.040 0.000 0.936 97 T HN -0.009 nan 8.240 nan 0.000 0.539 98 F N 1.345 121.297 119.950 0.003 0.000 2.384 98 F HA 0.509 5.036 4.527 -0.000 0.000 0.338 98 F C 1.377 177.215 175.800 0.064 0.000 1.103 98 F CA -0.488 57.527 58.000 0.024 0.000 1.157 98 F CB 0.641 39.632 39.000 -0.016 0.000 1.167 98 F HN 0.666 nan 8.300 nan 0.000 0.529 99 G N 0.629 109.613 108.800 0.308 0.000 2.634 99 G HA2 0.368 4.328 3.960 -0.000 0.000 0.255 99 G HA3 0.368 4.328 3.960 -0.000 0.000 0.255 99 G C 0.651 175.750 174.900 0.331 0.000 1.205 99 G CA -0.115 45.133 45.100 0.246 0.000 0.884 99 G HN 0.902 nan 8.290 nan 0.000 0.549 100 A N -0.495 122.466 122.820 0.235 0.000 2.168 100 A HA 0.519 4.839 4.320 -0.000 0.000 0.215 100 A C 1.523 179.248 177.584 0.234 0.000 1.152 100 A CA 1.552 53.722 52.037 0.223 0.000 0.716 100 A CB -0.844 18.240 19.000 0.140 0.000 0.794 100 A HN 2.569 nan 8.150 nan 0.000 0.465 101 G N -2.840 106.041 108.800 0.134 0.000 2.619 101 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 101 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 101 G C -0.559 174.277 174.900 -0.107 0.000 1.256 101 G CA -0.394 44.551 45.100 -0.259 0.000 0.826 101 G HN 0.724 nan 8.290 nan 0.000 0.619 102 T N 1.046 115.513 114.554 -0.145 0.000 2.949 102 T HA 0.485 4.835 4.350 -0.000 0.000 0.300 102 T C -0.100 174.623 174.700 0.038 0.000 0.988 102 T CA -0.644 61.462 62.100 0.011 0.000 0.993 102 T CB 1.622 70.541 68.868 0.086 0.000 0.984 102 T HN 0.668 nan 8.240 nan 0.000 0.442 103 K N 3.478 123.911 120.400 0.056 0.000 2.284 103 K HA 0.447 4.767 4.320 -0.000 0.000 0.287 103 K C -0.880 175.812 176.600 0.154 0.000 1.081 103 K CA -0.725 55.623 56.287 0.101 0.000 0.910 103 K CB 0.458 33.013 32.500 0.091 0.000 1.088 103 K HN 0.357 nan 8.250 nan 0.000 0.478 104 L N 4.517 125.869 121.223 0.215 0.000 2.287 104 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 104 L C -0.984 176.141 176.870 0.426 0.000 1.022 104 L CA 0.210 55.198 54.840 0.247 0.000 0.814 104 L CB 1.205 43.355 42.059 0.150 0.000 1.217 104 L HN 0.635 nan 8.230 nan 0.000 0.420 105 E N 3.956 124.425 120.200 0.449 0.000 2.299 105 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 105 E C -1.202 175.569 176.600 0.285 0.000 0.911 105 E CA -1.017 55.626 56.400 0.406 0.000 0.789 105 E CB 2.293 32.177 29.700 0.307 0.000 1.246 105 E HN 0.527 nan 8.360 nan 0.000 0.427 106 L N 1.769 122.906 121.223 -0.144 0.000 2.395 106 L HA 0.282 4.622 4.340 -0.000 0.000 0.269 106 L C 0.165 176.977 176.870 -0.096 0.000 1.133 106 L CA -0.075 54.501 54.840 -0.440 0.000 0.812 106 L CB 0.617 42.254 42.059 -0.703 0.000 1.125 106 L HN 0.278 nan 8.230 nan 0.000 0.452 107 K N 2.722 123.061 120.400 -0.102 0.000 2.118 107 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 107 K C -0.580 175.835 176.600 -0.307 0.000 0.991 107 K CA -0.491 55.749 56.287 -0.080 0.000 0.916 107 K CB 1.430 33.933 32.500 0.005 0.000 1.041 107 K HN 0.566 nan 8.250 nan 0.000 0.455 108 R N -0.177 119.972 120.500 -0.586 0.000 2.829 108 R HA 0.618 4.958 4.340 -0.000 0.000 0.267 108 R C -1.561 174.480 176.300 -0.432 0.000 1.051 108 R CA -1.077 54.714 56.100 -0.516 0.000 0.927 108 R CB 0.630 30.590 30.300 -0.567 0.000 1.292 108 R HN 0.498 nan 8.270 nan 0.000 0.445 109 A N 0.882 123.573 122.820 -0.215 0.000 2.340 109 A HA 0.331 4.651 4.320 -0.000 0.000 0.268 109 A C -0.715 176.920 177.584 0.085 0.000 1.100 109 A CA -0.452 51.566 52.037 -0.031 0.000 0.803 109 A CB 0.071 19.067 19.000 -0.006 0.000 1.043 109 A HN 0.648 nan 8.150 nan 0.000 0.488 110 D N 0.581 121.122 120.400 0.234 0.000 2.525 110 D HA 0.401 5.041 4.640 -0.000 0.000 0.235 110 D C 0.126 176.594 176.300 0.280 0.000 1.137 110 D CA 1.564 55.775 54.000 0.352 0.000 0.868 110 D CB 0.733 41.670 40.800 0.227 0.000 1.180 110 D HN 0.753 nan 8.370 nan 0.000 0.465 111 A N 1.144 124.191 122.820 0.377 0.000 2.427 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 111 A C -0.424 177.352 177.584 0.320 0.000 1.036 111 A CA -0.681 51.523 52.037 0.278 0.000 0.701 111 A CB 1.504 20.629 19.000 0.210 0.000 1.250 111 A HN 0.554 nan 8.150 nan 0.000 0.412 112 A N 3.448 126.401 122.820 0.221 0.000 2.371 112 A HA 0.721 5.041 4.320 -0.000 0.000 0.257 112 A C -2.242 175.410 177.584 0.113 0.000 1.089 112 A CA -1.229 50.907 52.037 0.164 0.000 0.794 112 A CB -0.344 18.727 19.000 0.120 0.000 1.029 112 A HN 0.600 nan 8.150 nan 0.000 0.488 113 P HA 0.221 nan 4.420 nan 0.000 0.274 113 P C -0.535 176.804 177.300 0.064 0.000 1.231 113 P CA -0.015 63.137 63.100 0.086 0.000 0.790 113 P CB 0.644 32.288 31.700 -0.094 0.000 0.951 114 T N 1.731 116.342 114.554 0.096 0.000 2.728 114 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 114 T C 0.120 174.869 174.700 0.083 0.000 0.940 114 T CA -0.271 61.873 62.100 0.073 0.000 1.013 114 T CB 0.173 69.085 68.868 0.073 0.000 0.912 114 T HN 0.084 nan 8.240 nan 0.000 0.484 115 V N 3.752 123.695 119.914 0.049 0.000 2.435 115 V HA 0.608 4.728 4.120 -0.000 0.000 0.290 115 V C -0.005 176.119 176.094 0.049 0.000 1.030 115 V CA -0.691 61.634 62.300 0.041 0.000 0.881 115 V CB 1.756 33.561 31.823 -0.030 0.000 0.983 115 V HN 0.952 nan 8.190 nan 0.000 0.445 116 S N 5.081 120.844 115.700 0.105 0.000 2.547 116 S HA 0.700 5.169 4.470 -0.000 0.000 0.281 116 S C -0.663 173.914 174.600 -0.039 0.000 1.118 116 S CA -0.446 57.771 58.200 0.027 0.000 0.947 116 S CB 2.083 65.393 63.200 0.184 0.000 1.053 116 S HN 0.674 nan 8.310 nan 0.000 0.482 117 I N 2.418 122.837 120.570 -0.252 0.000 2.603 117 I HA 0.678 4.847 4.170 -0.000 0.000 0.300 117 I C -1.885 173.938 176.117 -0.489 0.000 1.017 117 I CA -1.134 60.092 61.300 -0.122 0.000 1.098 117 I CB 1.036 39.099 38.000 0.105 0.000 1.279 117 I HN 0.586 nan 8.210 nan 0.000 0.437 118 F N 6.733 126.689 119.950 0.011 0.000 2.536 118 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 118 F C -2.287 173.362 175.800 -0.252 0.000 1.144 118 F CA -2.187 55.730 58.000 -0.137 0.000 0.924 118 F CB 1.319 40.251 39.000 -0.113 0.000 1.181 118 F HN 0.247 nan 8.300 nan 0.000 0.438 119 P HA 0.169 nan 4.420 nan 0.000 0.271 119 P C -2.581 174.549 177.300 -0.284 0.000 1.233 119 P CA -1.207 61.532 63.100 -0.602 0.000 0.789 119 P CB -0.104 31.087 31.700 -0.847 0.000 0.951 120 P HA -0.011 nan 4.420 nan 0.000 0.264 120 P C 0.066 177.235 177.300 -0.218 0.000 1.183 120 P CA 0.266 63.160 63.100 -0.343 0.000 0.763 120 P CB -0.047 31.303 31.700 -0.583 0.000 0.807 121 S N 1.487 117.099 115.700 -0.147 0.000 2.563 121 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 121 S C 1.559 176.106 174.600 -0.089 0.000 1.331 121 S CA 0.292 58.435 58.200 -0.095 0.000 1.047 121 S CB 0.202 63.358 63.200 -0.074 0.000 0.859 121 S HN 0.514 nan 8.310 nan 0.000 0.514 122 S N 1.769 117.437 115.700 -0.055 0.000 2.419 122 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 122 S C 1.392 175.973 174.600 -0.033 0.000 1.016 122 S CA 1.235 59.414 58.200 -0.034 0.000 0.974 122 S CB -0.721 62.470 63.200 -0.015 0.000 0.786 122 S HN 0.839 nan 8.310 nan 0.000 0.492 123 E N 1.200 121.377 120.200 -0.037 0.000 2.077 123 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 123 E C 2.305 178.881 176.600 -0.040 0.000 0.989 123 E CA 1.464 57.844 56.400 -0.033 0.000 0.800 123 E CB -0.272 29.407 29.700 -0.033 0.000 0.746 123 E HN 0.751 nan 8.360 nan 0.000 0.452 124 Q N 0.198 119.963 119.800 -0.059 0.000 2.119 124 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 124 Q C 2.113 178.075 176.000 -0.063 0.000 0.972 124 Q CA 0.824 56.587 55.803 -0.067 0.000 0.847 124 Q CB 0.003 28.685 28.738 -0.094 0.000 0.903 124 Q HN 0.304 nan 8.270 nan 0.000 0.433 125 L N 0.563 121.746 121.223 -0.066 0.000 2.079 125 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 125 L C 2.706 179.566 176.870 -0.015 0.000 1.081 125 L CA 1.764 56.581 54.840 -0.040 0.000 0.752 125 L CB -0.906 41.142 42.059 -0.018 0.000 0.896 125 L HN 0.421 nan 8.230 nan 0.000 0.433 126 T N -3.812 110.733 114.554 -0.015 0.000 2.962 126 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 126 T C 1.887 176.581 174.700 -0.010 0.000 1.088 126 T CA 1.098 63.193 62.100 -0.008 0.000 1.127 126 T CB -0.361 68.502 68.868 -0.008 0.000 0.883 126 T HN 0.431 nan 8.240 nan 0.000 0.493 127 S N 0.276 115.965 115.700 -0.017 0.000 2.562 127 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 127 S C 1.936 176.527 174.600 -0.014 0.000 0.975 127 S CA 0.566 58.756 58.200 -0.016 0.000 0.918 127 S CB -0.639 62.547 63.200 -0.023 0.000 0.772 127 S HN 1.260 nan 8.310 nan 0.000 0.531 128 G N -0.297 108.496 108.800 -0.012 0.000 2.195 128 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.224 128 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.224 128 G C 0.360 175.254 174.900 -0.010 0.000 0.990 128 G CA -0.193 44.905 45.100 -0.004 0.000 0.639 128 G HN 1.114 nan 8.290 nan 0.000 0.514 129 G N -0.733 108.049 108.800 -0.031 0.000 2.509 129 G HA2 0.854 4.814 3.960 -0.000 0.000 0.328 129 G HA3 0.854 4.814 3.960 -0.000 0.000 0.328 129 G C -0.333 174.511 174.900 -0.092 0.000 1.194 129 G CA -0.079 44.991 45.100 -0.049 0.000 0.967 129 G HN 1.671 nan 8.290 nan 0.000 0.488 130 A N 0.343 123.086 122.820 -0.128 0.000 2.611 130 A HA 0.648 4.968 4.320 -0.000 0.000 0.282 130 A C -0.356 177.074 177.584 -0.257 0.000 1.114 130 A CA -0.450 51.434 52.037 -0.255 0.000 0.800 130 A CB 0.865 19.679 19.000 -0.310 0.000 1.325 130 A HN 0.727 nan 8.150 nan 0.000 0.411 131 S N 1.059 116.612 115.700 -0.245 0.000 2.442 131 S HA 0.564 5.034 4.470 -0.000 0.000 0.297 131 S C 0.004 174.466 174.600 -0.230 0.000 1.131 131 S CA -0.547 57.522 58.200 -0.218 0.000 1.092 131 S CB 1.477 64.582 63.200 -0.157 0.000 0.998 131 S HN 0.630 nan 8.310 nan 0.000 0.478 132 V N 3.945 123.714 119.914 -0.241 0.000 2.394 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 132 V C -0.043 176.050 176.094 -0.002 0.000 1.031 132 V CA -0.632 61.610 62.300 -0.096 0.000 0.881 132 V CB 1.233 33.027 31.823 -0.047 0.000 0.982 132 V HN 0.666 nan 8.190 nan 0.000 0.451 133 V N 3.844 123.831 119.914 0.123 0.000 2.581 133 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 133 V C -0.219 175.976 176.094 0.169 0.000 1.041 133 V CA -0.463 61.865 62.300 0.046 0.000 0.907 133 V CB 1.877 33.559 31.823 -0.236 0.000 0.994 133 V HN 1.012 nan 8.190 nan 0.000 0.442 134 c N 5.774 124.410 118.600 0.060 0.000 2.397 134 c HA 0.723 5.293 4.570 -0.000 0.000 0.325 134 c C -0.933 173.073 174.090 -0.140 0.000 1.201 134 c CA -0.694 55.627 56.329 -0.013 0.000 1.377 134 c CB -0.012 42.451 42.510 -0.078 0.000 2.038 134 c HN 0.670 nan 8.230 nan 0.000 0.457 135 F N 5.748 125.802 119.950 0.173 0.000 2.420 135 F HA 0.662 5.189 4.527 -0.000 0.000 0.342 135 F C -0.020 175.813 175.800 0.055 0.000 1.113 135 F CA -0.930 57.135 58.000 0.108 0.000 1.059 135 F CB 1.316 40.407 39.000 0.153 0.000 1.128 135 F HN 0.270 nan 8.300 nan 0.000 0.475 136 L N 4.204 125.563 121.223 0.228 0.000 2.337 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 136 L C -0.504 176.553 176.870 0.312 0.000 1.018 136 L CA -0.100 54.825 54.840 0.142 0.000 0.876 136 L CB 0.627 42.649 42.059 -0.061 0.000 1.236 136 L HN 0.526 nan 8.230 nan 0.000 0.436 137 N N 2.377 121.228 118.700 0.251 0.000 2.399 137 N HA 0.388 5.128 4.740 -0.000 0.000 0.295 137 N C -0.584 175.027 175.510 0.168 0.000 1.048 137 N CA -0.844 52.313 53.050 0.179 0.000 0.886 137 N CB 0.837 39.372 38.487 0.079 0.000 1.185 137 N HN 0.478 nan 8.380 nan 0.000 0.487 138 N N 0.822 119.540 118.700 0.029 0.000 2.726 138 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 138 N C -1.556 173.999 175.510 0.075 0.000 1.059 138 N CA 0.659 53.696 53.050 -0.021 0.000 0.701 138 N CB -1.344 37.144 38.487 0.002 0.000 0.899 138 N HN 0.418 nan 8.380 nan 0.000 0.548 139 F N -1.983 118.016 119.950 0.082 0.000 2.594 139 F HA 0.863 5.390 4.527 -0.000 0.000 0.335 139 F C -0.308 175.671 175.800 0.299 0.000 1.058 139 F CA -1.404 56.642 58.000 0.077 0.000 0.981 139 F CB 1.336 40.218 39.000 -0.196 0.000 1.289 139 F HN 0.014 nan 8.300 nan 0.000 0.490 140 Y N 1.709 122.274 120.300 0.442 0.000 2.519 140 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 140 Y C -2.909 173.319 175.900 0.547 0.000 1.089 140 Y CA -2.244 56.127 58.100 0.451 0.000 1.025 140 Y CB 2.531 41.148 38.460 0.261 0.000 1.318 140 Y HN 0.510 nan 8.280 nan 0.000 0.452 141 P HA 0.113 nan 4.420 nan 0.000 0.286 141 P C -0.121 177.176 177.300 -0.005 0.000 1.293 141 P CA -0.077 62.611 63.100 -0.685 0.000 0.770 141 P CB 1.226 32.572 31.700 -0.590 0.000 1.206 142 K N -0.547 119.648 120.400 -0.343 0.000 2.147 142 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 142 K C -0.242 176.476 176.600 0.196 0.000 1.049 142 K CA 1.089 57.207 56.287 -0.281 0.000 0.936 142 K CB -0.623 31.356 32.500 -0.869 0.000 0.722 142 K HN 0.438 nan 8.250 nan 0.000 0.446 143 D N 0.871 121.306 120.400 0.058 0.000 2.434 143 D HA 0.129 4.769 4.640 -0.000 0.000 0.252 143 D C -0.390 176.057 176.300 0.246 0.000 1.185 143 D CA 0.630 54.678 54.000 0.080 0.000 0.886 143 D CB 0.816 41.603 40.800 -0.021 0.000 1.148 143 D HN 0.143 nan 8.370 nan 0.000 0.483 144 I N 1.661 122.404 120.570 0.288 0.000 2.918 144 I HA 0.278 4.448 4.170 -0.000 0.000 0.301 144 I C -1.521 174.722 176.117 0.210 0.000 1.312 144 I CA -0.792 60.621 61.300 0.188 0.000 1.007 144 I CB 1.732 39.651 38.000 -0.136 0.000 1.281 144 I HN 0.279 nan 8.210 nan 0.000 0.440 145 N N 4.692 123.443 118.700 0.084 0.000 2.272 145 N HA 0.572 5.312 4.740 -0.000 0.000 0.305 145 N C -1.709 173.793 175.510 -0.014 0.000 1.103 145 N CA -0.465 52.631 53.050 0.077 0.000 0.791 145 N CB 3.188 41.707 38.487 0.055 0.000 1.356 145 N HN 0.223 nan 8.380 nan 0.000 0.486 146 V N 1.514 121.422 119.914 -0.009 0.000 2.638 146 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 146 V C -0.966 175.090 176.094 -0.063 0.000 1.052 146 V CA -0.620 61.618 62.300 -0.103 0.000 0.885 146 V CB 1.929 33.656 31.823 -0.160 0.000 0.999 146 V HN 0.682 nan 8.190 nan 0.000 0.424 147 K N 5.460 125.779 120.400 -0.136 0.000 2.316 147 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 147 K C -1.823 174.685 176.600 -0.153 0.000 0.934 147 K CA -0.622 55.634 56.287 -0.052 0.000 0.802 147 K CB 1.607 34.089 32.500 -0.030 0.000 1.171 147 K HN 0.624 nan 8.250 nan 0.000 0.426 148 W N 2.675 123.966 121.300 -0.015 0.000 2.551 148 W HA 0.451 5.111 4.660 -0.000 0.000 0.330 148 W C -0.429 176.063 176.519 -0.045 0.000 1.063 148 W CA -0.541 56.794 57.345 -0.018 0.000 1.222 148 W CB 1.820 31.282 29.460 0.004 0.000 1.349 148 W HN 0.386 nan 8.180 nan 0.000 0.536 149 K N 2.984 123.495 120.400 0.186 0.000 2.397 149 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 149 K C -1.154 175.413 176.600 -0.054 0.000 0.932 149 K CA -0.560 55.746 56.287 0.032 0.000 0.795 149 K CB 1.562 34.043 32.500 -0.031 0.000 1.159 149 K HN 0.366 nan 8.250 nan 0.000 0.424 150 I N 3.134 123.599 120.570 -0.175 0.000 2.389 150 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 150 I C -0.523 175.382 176.117 -0.354 0.000 0.999 150 I CA -0.471 60.575 61.300 -0.424 0.000 1.129 150 I CB 1.759 39.452 38.000 -0.512 0.000 1.288 150 I HN 0.696 nan 8.210 nan 0.000 0.444 151 D N 5.441 125.641 120.400 -0.334 0.000 2.737 151 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 151 D C 1.103 177.336 176.300 -0.112 0.000 1.155 151 D CA 1.804 55.705 54.000 -0.166 0.000 0.667 151 D CB -0.853 39.926 40.800 -0.036 0.000 1.060 151 D HN 1.140 nan 8.370 nan 0.000 0.427 152 G N -1.947 106.784 108.800 -0.115 0.000 2.175 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 152 G C 0.331 175.194 174.900 -0.062 0.000 0.982 152 G CA 0.355 45.411 45.100 -0.074 0.000 0.641 152 G HN 0.569 nan 8.290 nan 0.000 0.527 153 S N 0.268 115.922 115.700 -0.078 0.000 2.473 153 S HA 0.529 4.999 4.470 -0.000 0.000 0.307 153 S C -0.079 174.491 174.600 -0.049 0.000 1.094 153 S CA -0.559 57.606 58.200 -0.059 0.000 1.070 153 S CB 2.216 65.377 63.200 -0.065 0.000 1.019 153 S HN 0.473 nan 8.310 nan 0.000 0.480 154 E N 1.512 121.700 120.200 -0.020 0.000 2.442 154 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 154 E C -0.130 176.477 176.600 0.011 0.000 1.004 154 E CA 0.064 56.471 56.400 0.011 0.000 0.928 154 E CB 0.482 30.193 29.700 0.018 0.000 0.937 154 E HN 0.384 nan 8.360 nan 0.000 0.446 155 R N 2.952 123.482 120.500 0.050 0.000 2.502 155 R HA 0.139 4.479 4.340 -0.000 0.000 0.300 155 R C -0.137 176.206 176.300 0.071 0.000 0.984 155 R CA -0.113 56.007 56.100 0.033 0.000 0.882 155 R CB 1.041 31.341 30.300 0.001 0.000 1.180 155 R HN 0.606 nan 8.270 nan 0.000 0.444 156 Q N 1.710 121.536 119.800 0.044 0.000 2.402 156 Q HA 0.208 4.548 4.340 -0.000 0.000 0.231 156 Q C 0.133 176.149 176.000 0.027 0.000 0.888 156 Q CA 0.630 56.468 55.803 0.058 0.000 0.938 156 Q CB 0.629 29.398 28.738 0.053 0.000 1.086 156 Q HN 0.781 nan 8.270 nan 0.000 0.543 157 N N 0.141 118.843 118.700 0.003 0.000 2.497 157 N HA 0.379 5.119 4.740 -0.000 0.000 0.271 157 N C 0.811 176.297 175.510 -0.040 0.000 1.142 157 N CA 0.406 53.451 53.050 -0.009 0.000 0.965 157 N CB 0.163 38.645 38.487 -0.007 0.000 1.077 157 N HN 0.348 nan 8.380 nan 0.000 0.462 158 G N -0.423 108.354 108.800 -0.038 0.000 2.141 158 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.242 158 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.242 158 G C 0.035 174.872 174.900 -0.106 0.000 0.982 158 G CA 0.375 45.434 45.100 -0.068 0.000 0.662 158 G HN 1.353 nan 8.290 nan 0.000 0.527 159 V N 1.242 121.115 119.914 -0.068 0.000 2.407 159 V HA 0.710 4.830 4.120 -0.000 0.000 0.278 159 V C 0.570 176.683 176.094 0.031 0.000 1.037 159 V CA -0.391 61.883 62.300 -0.044 0.000 0.900 159 V CB 1.626 33.480 31.823 0.052 0.000 0.983 159 V HN 0.308 nan 8.190 nan 0.000 0.459 160 L N 5.255 126.501 121.223 0.038 0.000 2.410 160 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 160 L C -0.487 176.438 176.870 0.092 0.000 0.983 160 L CA -0.373 54.508 54.840 0.068 0.000 0.822 160 L CB 2.150 44.233 42.059 0.040 0.000 1.285 160 L HN 0.661 nan 8.230 nan 0.000 0.409 161 N N 0.977 119.754 118.700 0.128 0.000 2.292 161 N HA 0.684 5.424 4.740 -0.000 0.000 0.303 161 N C -1.301 174.302 175.510 0.156 0.000 1.140 161 N CA -0.627 52.475 53.050 0.088 0.000 0.788 161 N CB 2.308 40.854 38.487 0.099 0.000 1.361 161 N HN 0.388 nan 8.380 nan 0.000 0.489 162 S N 0.615 116.349 115.700 0.058 0.000 2.566 162 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 162 S C -1.974 172.706 174.600 0.134 0.000 1.157 162 S CA -0.664 57.655 58.200 0.199 0.000 0.938 162 S CB 0.723 64.010 63.200 0.145 0.000 1.087 162 S HN 0.498 nan 8.310 nan 0.000 0.474 163 W N 3.882 125.262 121.300 0.133 0.000 2.573 163 W HA 0.340 5.000 4.660 -0.000 0.000 0.326 163 W C 0.610 177.208 176.519 0.132 0.000 1.049 163 W CA -0.649 56.789 57.345 0.155 0.000 1.220 163 W CB 1.959 31.505 29.460 0.143 0.000 1.373 163 W HN 0.816 nan 8.180 nan 0.000 0.507 164 T N -0.562 114.174 114.554 0.303 0.000 2.828 164 T HA 0.117 4.467 4.350 -0.000 0.000 0.290 164 T C 0.222 175.083 174.700 0.268 0.000 1.019 164 T CA -0.640 61.584 62.100 0.208 0.000 1.031 164 T CB 1.308 70.233 68.868 0.095 0.000 1.001 164 T HN 0.225 nan 8.240 nan 0.000 0.531 165 D N 0.631 121.137 120.400 0.176 0.000 2.371 165 D HA 0.070 4.710 4.640 -0.000 0.000 0.242 165 D C 0.442 176.760 176.300 0.030 0.000 1.218 165 D CA -0.225 53.876 54.000 0.168 0.000 0.945 165 D CB 0.383 41.247 40.800 0.107 0.000 1.137 165 D HN 0.700 nan 8.370 nan 0.000 0.464 166 Q N 0.870 120.616 119.800 -0.091 0.000 2.263 166 Q HA -0.073 4.267 4.340 -0.000 0.000 0.289 166 Q C -0.228 175.603 176.000 -0.282 0.000 1.061 166 Q CA 0.067 55.566 55.803 -0.506 0.000 0.927 166 Q CB 0.516 28.987 28.738 -0.444 0.000 1.154 166 Q HN 0.278 nan 8.270 nan 0.000 0.378 167 D N 2.149 122.356 120.400 -0.322 0.000 2.401 167 D HA -0.042 4.598 4.640 -0.000 0.000 0.254 167 D C 0.463 176.658 176.300 -0.174 0.000 1.192 167 D CA 0.255 54.137 54.000 -0.197 0.000 0.885 167 D CB 0.949 41.633 40.800 -0.192 0.000 1.147 167 D HN 0.698 nan 8.370 nan 0.000 0.478 168 S N 3.705 119.337 115.700 -0.113 0.000 2.453 168 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 168 S C 1.534 176.078 174.600 -0.094 0.000 1.005 168 S CA 0.460 58.604 58.200 -0.093 0.000 0.949 168 S CB 0.151 63.327 63.200 -0.040 0.000 0.774 168 S HN 0.484 nan 8.310 nan 0.000 0.510 169 K N 1.644 121.992 120.400 -0.088 0.000 2.062 169 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 169 K C 1.083 177.627 176.600 -0.094 0.000 1.051 169 K CA 1.524 57.765 56.287 -0.077 0.000 0.941 169 K CB -0.131 32.332 32.500 -0.062 0.000 0.719 169 K HN 0.614 nan 8.250 nan 0.000 0.440 170 D N -1.974 118.356 120.400 -0.116 0.000 2.539 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 170 D C -0.281 175.920 176.300 -0.165 0.000 1.256 170 D CA -0.174 53.753 54.000 -0.121 0.000 0.810 170 D CB 0.542 41.288 40.800 -0.091 0.000 1.090 170 D HN -0.111 nan 8.370 nan 0.000 0.519 171 S N -0.699 114.877 115.700 -0.206 0.000 3.380 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.300 171 S C 0.666 175.110 174.600 -0.260 0.000 1.255 171 S CA 1.209 59.252 58.200 -0.263 0.000 0.963 171 S CB -2.526 60.500 63.200 -0.290 0.000 1.106 171 S HN 0.865 nan 8.310 nan 0.000 0.629 172 T N -1.344 113.063 114.554 -0.246 0.000 2.884 172 T HA 0.735 5.085 4.350 -0.000 0.000 0.277 172 T C -0.224 174.165 174.700 -0.518 0.000 0.976 172 T CA -0.576 61.402 62.100 -0.203 0.000 0.956 172 T CB 0.889 69.685 68.868 -0.120 0.000 1.113 172 T HN 0.181 nan 8.240 nan 0.000 0.554 173 Y N -0.864 119.228 120.300 -0.347 0.000 2.549 173 Y HA 0.665 5.215 4.550 -0.000 0.000 0.339 173 Y C 0.508 175.903 175.900 -0.843 0.000 1.053 173 Y CA -0.828 56.980 58.100 -0.488 0.000 1.105 173 Y CB 2.605 40.803 38.460 -0.436 0.000 1.258 173 Y HN 0.797 nan 8.280 nan 0.000 0.478 174 S N 2.278 117.819 115.700 -0.264 0.000 2.661 174 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 174 S C -1.420 173.242 174.600 0.103 0.000 1.138 174 S CA -0.912 57.244 58.200 -0.074 0.000 0.855 174 S CB 2.206 65.396 63.200 -0.017 0.000 1.136 174 S HN 0.608 nan 8.310 nan 0.000 0.484 175 M N 1.807 121.500 119.600 0.155 0.000 2.470 175 M HA 0.493 4.973 4.480 -0.000 0.000 0.285 175 M C -1.730 174.571 176.300 0.003 0.000 1.213 175 M CA -0.334 54.884 55.300 -0.137 0.000 0.901 175 M CB 2.209 34.477 32.600 -0.552 0.000 1.718 175 M HN 0.687 nan 8.290 nan 0.000 0.469 176 S N 1.625 117.316 115.700 -0.014 0.000 2.482 176 S HA 0.676 5.146 4.470 -0.000 0.000 0.303 176 S C -1.203 173.388 174.600 -0.016 0.000 1.091 176 S CA -0.330 57.929 58.200 0.098 0.000 1.057 176 S CB 1.486 64.816 63.200 0.217 0.000 1.031 176 S HN 0.672 nan 8.310 nan 0.000 0.485 177 S N 3.016 118.733 115.700 0.029 0.000 2.605 177 S HA 0.649 5.118 4.470 -0.000 0.000 0.308 177 S C -1.053 173.706 174.600 0.266 0.000 1.113 177 S CA -0.412 57.879 58.200 0.151 0.000 1.049 177 S CB 1.125 64.445 63.200 0.199 0.000 1.001 177 S HN 0.715 nan 8.310 nan 0.000 0.480 178 T N 5.067 119.703 114.554 0.138 0.000 2.786 178 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 178 T C -0.951 173.618 174.700 -0.219 0.000 0.992 178 T CA -0.385 61.707 62.100 -0.014 0.000 0.954 178 T CB 1.035 69.874 68.868 -0.048 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.263 125.144 121.223 -0.570 0.000 2.262 179 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 179 L C -0.176 176.452 176.870 -0.402 0.000 1.035 179 L CA 0.178 54.582 54.840 -0.727 0.000 0.820 179 L CB 0.831 42.033 42.059 -1.429 0.000 1.204 179 L HN 0.545 nan 8.230 nan 0.000 0.424 180 T N 6.754 121.157 114.554 -0.251 0.000 2.758 180 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 180 T C -0.205 174.428 174.700 -0.113 0.000 0.981 180 T CA -0.231 61.771 62.100 -0.163 0.000 0.965 180 T CB 0.507 69.306 68.868 -0.114 0.000 0.927 180 T HN 0.444 nan 8.240 nan 0.000 0.448 181 L N 1.933 123.104 121.223 -0.086 0.000 2.283 181 L HA 0.654 4.994 4.340 -0.000 0.000 0.259 181 L C 0.936 177.804 176.870 -0.004 0.000 1.027 181 L CA -1.439 53.391 54.840 -0.018 0.000 0.828 181 L CB 1.606 43.697 42.059 0.052 0.000 1.380 181 L HN 0.568 nan 8.230 nan 0.000 0.425 182 T N -3.083 111.490 114.554 0.032 0.000 2.860 182 T HA 0.096 4.446 4.350 -0.000 0.000 0.299 182 T C 0.852 175.599 174.700 0.078 0.000 1.045 182 T CA -0.412 61.711 62.100 0.038 0.000 1.071 182 T CB 1.233 70.126 68.868 0.043 0.000 0.985 182 T HN 0.760 nan 8.240 nan 0.000 0.537 183 K N 0.729 121.168 120.400 0.064 0.000 2.032 183 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 183 K C 1.469 178.161 176.600 0.154 0.000 1.048 183 K CA 2.048 58.401 56.287 0.110 0.000 0.927 183 K CB -0.348 32.192 32.500 0.068 0.000 0.712 183 K HN 0.640 nan 8.250 nan 0.000 0.441 184 D N 0.449 120.909 120.400 0.100 0.000 2.097 184 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 184 D C 1.865 178.230 176.300 0.108 0.000 0.989 184 D CA 1.550 55.600 54.000 0.084 0.000 0.827 184 D CB -0.186 40.646 40.800 0.054 0.000 0.966 184 D HN 0.517 nan 8.370 nan 0.000 0.456 185 E N -0.362 119.920 120.200 0.137 0.000 2.077 185 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 185 E C 2.183 178.962 176.600 0.298 0.000 0.989 185 E CA 0.766 57.283 56.400 0.194 0.000 0.800 185 E CB -0.409 29.393 29.700 0.170 0.000 0.746 185 E HN 0.316 nan 8.360 nan 0.000 0.452 186 Y N 1.472 121.869 120.300 0.162 0.000 2.165 186 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 186 Y C 1.889 177.920 175.900 0.218 0.000 1.155 186 Y CA 2.109 60.325 58.100 0.192 0.000 1.164 186 Y CB -0.008 38.468 38.460 0.027 0.000 0.978 186 Y HN 0.081 nan 8.280 nan 0.000 0.513 187 E N 0.215 120.440 120.200 0.042 0.000 2.274 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 187 E C 2.058 178.612 176.600 -0.078 0.000 0.996 187 E CA 0.770 57.132 56.400 -0.062 0.000 0.840 187 E CB -0.216 29.501 29.700 0.028 0.000 0.772 187 E HN 0.577 nan 8.360 nan 0.000 0.491 188 R N -0.051 120.409 120.500 -0.067 0.000 2.299 188 R HA 0.045 4.385 4.340 -0.000 0.000 0.197 188 R C 0.535 176.553 176.300 -0.471 0.000 0.971 188 R CA 0.447 56.407 56.100 -0.234 0.000 1.030 188 R CB 0.245 30.382 30.300 -0.272 0.000 0.932 188 R HN 0.194 nan 8.270 nan 0.000 0.477 189 H N -1.698 117.347 119.070 -0.041 0.000 2.771 189 H HA 0.154 4.710 4.556 -0.000 0.000 0.367 189 H C 0.084 175.368 175.328 -0.074 0.000 1.172 189 H CA -0.669 55.321 56.048 -0.097 0.000 1.186 189 H CB 2.105 31.755 29.762 -0.186 0.000 1.790 189 H HN -0.145 nan 8.280 nan 0.000 0.556 190 N N -0.151 118.543 118.700 -0.011 0.000 2.571 190 N HA -0.070 4.670 4.740 -0.000 0.000 0.195 190 N C 0.000 175.486 175.510 -0.040 0.000 1.040 190 N CA 0.312 53.366 53.050 0.008 0.000 0.890 190 N CB 0.675 39.153 38.487 -0.014 0.000 1.233 190 N HN 0.338 nan 8.380 nan 0.000 0.435 191 S N -0.133 115.416 115.700 -0.253 0.000 2.429 191 S HA 0.416 4.886 4.470 -0.000 0.000 0.302 191 S C -1.608 172.627 174.600 -0.608 0.000 1.115 191 S CA -0.441 57.582 58.200 -0.295 0.000 1.095 191 S CB -0.114 62.970 63.200 -0.193 0.000 0.987 191 S HN 0.204 nan 8.310 nan 0.000 0.474 192 Y N 2.718 122.747 120.300 -0.452 0.000 2.326 192 Y HA 0.412 4.962 4.550 -0.000 0.000 0.331 192 Y C 0.451 176.198 175.900 -0.254 0.000 0.962 192 Y CA -0.609 57.254 58.100 -0.395 0.000 1.167 192 Y CB 2.226 40.228 38.460 -0.764 0.000 1.148 192 Y HN 0.481 nan 8.280 nan 0.000 0.463 193 T N 2.679 117.263 114.554 0.050 0.000 2.861 193 T HA 0.377 4.726 4.350 -0.000 0.000 0.287 193 T C -1.302 173.305 174.700 -0.154 0.000 1.003 193 T CA -0.586 61.491 62.100 -0.039 0.000 0.977 193 T CB 1.213 70.034 68.868 -0.078 0.000 0.996 193 T HN 0.713 nan 8.240 nan 0.000 0.448 194 c N 3.834 122.211 118.600 -0.371 0.000 2.345 194 c HA 0.631 5.200 4.570 -0.000 0.000 0.323 194 c C -0.575 173.260 174.090 -0.427 0.000 1.276 194 c CA -0.436 55.437 56.329 -0.760 0.000 1.543 194 c CB -0.287 41.678 42.510 -0.909 0.000 2.211 194 c HN 0.932 nan 8.230 nan 0.000 0.493 195 E N 4.046 124.006 120.200 -0.401 0.000 2.185 195 E HA 0.543 4.892 4.350 -0.000 0.000 0.261 195 E C -0.662 175.806 176.600 -0.219 0.000 0.879 195 E CA -0.244 56.015 56.400 -0.235 0.000 0.756 195 E CB 1.923 31.525 29.700 -0.163 0.000 1.152 195 E HN 0.846 nan 8.360 nan 0.000 0.416 196 A N 2.935 125.647 122.820 -0.180 0.000 2.260 196 A HA 0.433 4.753 4.320 -0.000 0.000 0.308 196 A C -0.101 177.424 177.584 -0.098 0.000 1.254 196 A CA -0.415 51.523 52.037 -0.165 0.000 0.874 196 A CB 0.629 19.511 19.000 -0.196 0.000 1.153 196 A HN 0.454 nan 8.150 nan 0.000 0.527 197 T N 3.516 118.028 114.554 -0.068 0.000 2.749 197 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 197 T C -0.492 174.231 174.700 0.040 0.000 0.970 197 T CA 0.038 62.128 62.100 -0.017 0.000 0.980 197 T CB 0.132 68.990 68.868 -0.016 0.000 0.924 197 T HN 0.732 nan 8.240 nan 0.000 0.456 198 H N 1.958 120.979 119.070 -0.082 0.000 3.012 198 H HA 0.233 4.789 4.556 -0.000 0.000 0.367 198 H C 0.669 175.978 175.328 -0.031 0.000 1.211 198 H CA -0.791 55.211 56.048 -0.076 0.000 1.139 198 H CB 1.768 31.458 29.762 -0.119 0.000 1.838 198 H HN 0.638 nan 8.280 nan 0.000 0.550 199 K N 0.670 120.762 120.400 -0.514 0.000 2.442 199 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 199 K C 0.981 177.471 176.600 -0.184 0.000 1.044 199 K CA 1.829 57.936 56.287 -0.301 0.000 0.948 199 K CB -0.109 32.225 32.500 -0.277 0.000 0.762 199 K HN 0.486 nan 8.250 nan 0.000 0.472 200 T N -1.620 112.850 114.554 -0.140 0.000 3.035 200 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 200 T C 0.824 175.555 174.700 0.051 0.000 1.109 200 T CA 0.349 62.481 62.100 0.054 0.000 1.119 200 T CB -0.268 68.743 68.868 0.239 0.000 0.900 200 T HN 0.343 nan 8.240 nan 0.000 0.503 201 S N -0.317 115.402 115.700 0.033 0.000 2.607 201 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 201 S C 0.647 175.246 174.600 -0.001 0.000 1.148 201 S CA -0.545 57.665 58.200 0.017 0.000 0.833 201 S CB 1.684 64.898 63.200 0.024 0.000 1.130 201 S HN 0.130 nan 8.310 nan 0.000 0.470 202 T N 0.134 114.686 114.554 -0.004 0.000 2.985 202 T HA 0.103 4.452 4.350 -0.000 0.000 0.266 202 T C 0.751 175.446 174.700 -0.008 0.000 1.076 202 T CA 0.552 62.647 62.100 -0.009 0.000 1.135 202 T CB -0.252 68.610 68.868 -0.009 0.000 0.890 202 T HN 0.531 nan 8.240 nan 0.000 0.480 203 S N 3.179 118.876 115.700 -0.005 0.000 2.499 203 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 203 S C -2.406 172.187 174.600 -0.013 0.000 1.257 203 S CA -1.128 57.066 58.200 -0.010 0.000 1.050 203 S CB 0.698 63.894 63.200 -0.008 0.000 0.937 203 S HN 0.196 nan 8.310 nan 0.000 0.490 204 P HA 0.095 nan 4.420 nan 0.000 0.265 204 P C -0.452 176.822 177.300 -0.042 0.000 1.193 204 P CA -0.212 62.866 63.100 -0.037 0.000 0.765 204 P CB 0.257 31.927 31.700 -0.051 0.000 0.823 205 I N 3.904 124.444 120.570 -0.050 0.000 2.436 205 I HA 0.056 4.225 4.170 -0.000 0.000 0.289 205 I C 0.182 176.251 176.117 -0.081 0.000 1.083 205 I CA 0.060 61.328 61.300 -0.054 0.000 1.372 205 I CB 0.232 38.199 38.000 -0.054 0.000 1.408 205 I HN 0.041 nan 8.210 nan 0.000 0.516 206 V N 7.752 127.625 119.914 -0.069 0.000 2.398 206 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 206 V C 0.025 176.077 176.094 -0.071 0.000 1.026 206 V CA -0.762 61.488 62.300 -0.084 0.000 0.868 206 V CB 1.965 33.748 31.823 -0.067 0.000 0.982 206 V HN 0.567 nan 8.190 nan 0.000 0.443 207 K N 2.571 122.918 120.400 -0.089 0.000 2.426 207 K HA 0.764 5.083 4.320 -0.000 0.000 0.254 207 K C -0.789 175.792 176.600 -0.031 0.000 0.936 207 K CA -0.118 56.137 56.287 -0.053 0.000 0.801 207 K CB 2.031 34.495 32.500 -0.059 0.000 1.139 207 K HN 0.819 nan 8.250 nan 0.000 0.424 208 S N 2.240 117.950 115.700 0.016 0.000 2.632 208 S HA 0.780 5.250 4.470 -0.000 0.000 0.289 208 S C -1.237 173.459 174.600 0.159 0.000 1.115 208 S CA -0.961 57.257 58.200 0.028 0.000 0.889 208 S CB 0.874 64.056 63.200 -0.030 0.000 1.116 208 S HN 0.482 nan 8.310 nan 0.000 0.486 209 F N -0.958 119.052 119.950 0.101 0.000 2.626 209 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 209 F C -1.208 174.685 175.800 0.156 0.000 1.088 209 F CA -1.044 57.017 58.000 0.100 0.000 0.949 209 F CB 1.100 40.153 39.000 0.089 0.000 1.322 209 F HN 0.326 nan 8.300 nan 0.000 0.461 210 N N 2.167 121.040 118.700 0.289 0.000 2.421 210 N HA 0.290 5.030 4.740 -0.000 0.000 0.285 210 N C 0.646 176.390 175.510 0.389 0.000 1.027 210 N CA -0.651 52.526 53.050 0.212 0.000 0.918 210 N CB 2.324 40.878 38.487 0.112 0.000 1.152 210 N HN 0.867 nan 8.380 nan 0.000 0.485 211 R N 2.361 123.072 120.500 0.352 0.000 2.083 211 R HA -0.106 4.233 4.340 -0.000 0.000 0.237 211 R C 0.076 176.483 176.300 0.178 0.000 1.137 211 R CA 1.279 57.569 56.100 0.317 0.000 0.951 211 R CB -0.012 30.339 30.300 0.084 0.000 0.851 211 R HN 0.729 nan 8.270 nan 0.000 0.434 212 N N 0.256 119.025 118.700 0.114 0.000 2.949 212 N HA 0.099 4.839 4.740 -0.000 0.000 0.243 212 N C -1.003 174.552 175.510 0.075 0.000 1.113 212 N CA -0.476 52.620 53.050 0.077 0.000 0.980 212 N CB 1.158 39.670 38.487 0.042 0.000 1.256 212 N HN 0.194 nan 8.380 nan 0.000 0.508 213 E N 0.000 120.252 120.200 0.087 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.444 56.400 0.073 0.000 0.976 213 E CB 0.000 29.756 29.700 0.093 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440