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 2wiq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRIT 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.030 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.703 29.700 0.005 0.000 0.812 3 G N 1.725 110.549 108.800 0.040 0.000 2.660 3 G HA2 0.706 4.640 3.960 -0.044 0.000 0.290 3 G HA3 0.706 4.640 3.960 -0.044 0.000 0.290 3 G C 0.337 175.280 174.900 0.072 0.000 1.432 3 G CA 0.184 45.320 45.100 0.061 0.000 0.807 3 G HN 1.078 nan 8.290 nan 0.000 0.485 4 G N 0.587 109.451 108.800 0.106 0.000 2.547 4 G HA2 -0.163 3.771 3.960 -0.044 0.000 0.271 4 G HA3 -0.163 3.771 3.960 -0.044 0.000 0.271 4 G C -1.004 174.007 174.900 0.185 0.000 1.209 4 G CA 0.557 45.712 45.100 0.091 0.000 0.959 4 G HN 0.774 nan 8.290 nan 0.000 0.563 5 P HA -0.023 nan 4.420 nan 0.000 0.217 5 P C 2.205 179.632 177.300 0.213 0.000 1.148 5 P CA 3.125 66.319 63.100 0.158 0.000 0.828 5 P CB -0.347 31.411 31.700 0.096 0.000 0.783 6 A N -0.894 122.003 122.820 0.128 0.000 1.986 6 A HA -0.191 4.102 4.320 -0.044 0.000 0.220 6 A C 1.844 179.463 177.584 0.059 0.000 1.171 6 A CA 1.542 53.625 52.037 0.077 0.000 0.640 6 A CB -1.513 17.512 19.000 0.041 0.000 0.811 6 A HN 0.106 nan 8.150 nan 0.000 0.451 7 L N -2.304 118.966 121.223 0.079 0.000 2.478 7 L HA 0.106 4.419 4.340 -0.044 0.000 0.223 7 L C 1.096 177.811 176.870 -0.258 0.000 1.140 7 L CA 1.234 56.015 54.840 -0.099 0.000 0.842 7 L CB -0.895 41.067 42.059 -0.161 0.000 0.953 7 L HN 0.431 nan 8.230 nan 0.000 0.452 8 F N -1.590 118.382 119.950 0.037 0.000 2.639 8 F HA 0.150 4.650 4.527 -0.045 0.000 0.302 8 F C 1.798 177.799 175.800 0.335 0.000 1.097 8 F CA -0.144 57.955 58.000 0.164 0.000 1.294 8 F CB 0.123 39.183 39.000 0.100 0.000 1.027 8 F HN 0.006 nan 8.300 nan 0.000 0.550 9 Q N 0.168 120.073 119.800 0.175 0.000 2.488 9 Q HA 0.023 4.337 4.340 -0.044 0.000 0.211 9 Q C 1.079 176.890 176.000 -0.316 0.000 0.967 9 Q CA 0.415 56.093 55.803 -0.208 0.000 0.926 9 Q CB -0.223 28.363 28.738 -0.254 0.000 0.992 9 Q HN 0.429 nan 8.270 nan 0.000 0.506 10 S N -0.679 115.018 115.700 -0.005 0.000 2.798 10 S HA 0.416 4.859 4.470 -0.044 0.000 0.312 10 S C -0.270 174.422 174.600 0.153 0.000 1.122 10 S CA -0.994 57.212 58.200 0.011 0.000 0.949 10 S CB 1.710 64.900 63.200 -0.017 0.000 1.235 10 S HN -0.106 nan 8.310 nan 0.000 0.552 11 D N 0.763 121.223 120.400 0.099 0.000 2.345 11 D HA 0.480 5.094 4.640 -0.044 0.000 0.247 11 D C -0.337 176.029 176.300 0.109 0.000 1.108 11 D CA 0.409 54.474 54.000 0.109 0.000 0.894 11 D CB 0.824 41.658 40.800 0.058 0.000 1.203 11 D HN 0.495 nan 8.370 nan 0.000 0.430 12 M N 0.252 119.924 119.600 0.120 0.000 2.618 12 M HA 0.291 4.745 4.480 -0.044 0.000 0.281 12 M C -0.199 176.162 176.300 0.102 0.000 1.267 12 M CA -0.692 54.675 55.300 0.112 0.000 0.845 12 M CB 2.680 35.403 32.600 0.206 0.000 1.732 12 M HN 0.324 nan 8.290 nan 0.000 0.461 13 T N -1.135 113.518 114.554 0.166 0.000 2.910 13 T HA 0.932 5.255 4.350 -0.044 0.000 0.287 13 T C -0.922 174.032 174.700 0.423 0.000 1.050 13 T CA -0.694 61.510 62.100 0.172 0.000 1.011 13 T CB 1.693 70.591 68.868 0.050 0.000 1.195 13 T HN 0.573 nan 8.240 nan 0.000 0.540 14 F N -1.762 118.321 119.950 0.222 0.000 2.668 14 F HA 0.926 5.425 4.527 -0.045 0.000 0.309 14 F C -1.129 174.783 175.800 0.188 0.000 1.117 14 F CA -1.352 56.814 58.000 0.277 0.000 0.951 14 F CB 1.659 40.955 39.000 0.493 0.000 1.323 14 F HN 0.808 nan 8.300 nan 0.000 0.451 15 K N 1.666 122.257 120.400 0.318 0.000 2.498 15 K HA 0.801 5.094 4.320 -0.044 0.000 0.254 15 K C -2.135 174.518 176.600 0.089 0.000 0.933 15 K CA -0.472 55.860 56.287 0.075 0.000 0.806 15 K CB 1.993 34.512 32.500 0.032 0.000 1.301 15 K HN 0.806 nan 8.250 nan 0.000 0.432 16 I N 4.076 124.559 120.570 -0.146 0.000 2.533 16 I HA 0.447 4.590 4.170 -0.044 0.000 0.290 16 I C -1.164 174.700 176.117 -0.422 0.000 1.056 16 I CA -0.746 60.516 61.300 -0.064 0.000 1.057 16 I CB 1.521 39.613 38.000 0.153 0.000 1.240 16 I HN 0.456 nan 8.210 nan 0.000 0.423 17 F N 6.474 126.474 119.950 0.084 0.000 2.403 17 F HA 0.554 5.055 4.527 -0.045 0.000 0.355 17 F C -0.083 175.725 175.800 0.013 0.000 1.119 17 F CA -0.487 57.542 58.000 0.049 0.000 1.007 17 F CB 1.188 40.207 39.000 0.031 0.000 1.194 17 F HN 0.148 nan 8.300 nan 0.000 0.443 18 I N 2.778 123.430 120.570 0.137 0.000 2.339 18 I HA 0.226 4.370 4.170 -0.044 0.000 0.290 18 I C -0.721 175.396 176.117 0.000 0.000 0.994 18 I CA -0.468 60.863 61.300 0.053 0.000 1.191 18 I CB 1.408 39.443 38.000 0.059 0.000 1.343 18 I HN 0.434 nan 8.210 nan 0.000 0.458 19 D N 5.742 126.098 120.400 -0.073 0.000 2.454 19 D HA 0.547 5.161 4.640 -0.044 0.000 0.225 19 D C -0.157 175.942 176.300 -0.335 0.000 1.081 19 D CA -0.083 53.821 54.000 -0.159 0.000 0.864 19 D CB 1.082 41.831 40.800 -0.084 0.000 1.040 19 D HN 0.644 nan 8.370 nan 0.000 0.517 20 G N 2.425 110.796 108.800 -0.715 0.000 2.569 20 G HA2 0.651 4.585 3.960 -0.044 0.000 0.300 20 G HA3 0.651 4.585 3.960 -0.044 0.000 0.300 20 G C -1.193 173.062 174.900 -1.075 0.000 1.269 20 G CA -0.915 43.491 45.100 -1.156 0.000 0.959 20 G HN 0.436 nan 8.290 nan 0.000 0.478 21 E N -1.429 118.411 120.200 -0.600 0.000 2.331 21 E HA 0.560 4.883 4.350 -0.044 0.000 0.275 21 E C -1.653 175.006 176.600 0.098 0.000 0.895 21 E CA -1.089 55.193 56.400 -0.197 0.000 0.753 21 E CB 2.154 31.799 29.700 -0.092 0.000 1.216 21 E HN 0.666 nan 8.360 nan 0.000 0.434 22 V N 3.293 123.337 119.914 0.216 0.000 2.444 22 V HA 0.411 4.504 4.120 -0.044 0.000 0.294 22 V C -0.765 175.388 176.094 0.097 0.000 1.022 22 V CA -0.605 61.768 62.300 0.123 0.000 0.850 22 V CB 0.773 32.570 31.823 -0.044 0.000 0.992 22 V HN 0.778 nan 8.190 nan 0.000 0.426 23 N N 5.040 123.821 118.700 0.137 0.000 2.705 23 N HA -0.198 4.515 4.740 -0.044 0.000 0.255 23 N C 1.144 176.697 175.510 0.072 0.000 1.008 23 N CA 1.700 54.817 53.050 0.113 0.000 0.742 23 N CB -1.255 37.296 38.487 0.106 0.000 0.906 23 N HN 1.712 nan 8.380 nan 0.000 0.541 24 G N -1.176 107.662 108.800 0.064 0.000 2.196 24 G HA2 -0.382 3.551 3.960 -0.044 0.000 0.268 24 G HA3 -0.382 3.551 3.960 -0.044 0.000 0.268 24 G C -0.033 174.887 174.900 0.034 0.000 0.975 24 G CA 0.803 45.926 45.100 0.039 0.000 0.648 24 G HN 0.615 nan 8.290 nan 0.000 0.538 25 Q N 0.627 120.458 119.800 0.051 0.000 2.294 25 Q HA 0.444 4.758 4.340 -0.044 0.000 0.257 25 Q C 0.233 176.283 176.000 0.084 0.000 0.955 25 Q CA -0.094 55.744 55.803 0.058 0.000 0.936 25 Q CB 0.993 29.766 28.738 0.058 0.000 1.188 25 Q HN 0.340 nan 8.270 nan 0.000 0.420 26 K N 2.910 123.334 120.400 0.040 0.000 2.270 26 K HA 0.370 4.663 4.320 -0.044 0.000 0.276 26 K C -0.582 176.059 176.600 0.067 0.000 1.023 26 K CA -0.093 56.183 56.287 -0.019 0.000 0.955 26 K CB 0.494 32.969 32.500 -0.041 0.000 0.975 26 K HN 0.440 nan 8.250 nan 0.000 0.471 27 F N -1.587 118.328 119.950 -0.058 0.000 2.626 27 F HA 0.523 5.030 4.527 -0.033 0.000 0.311 27 F C -0.768 174.999 175.800 -0.054 0.000 1.088 27 F CA -1.057 56.899 58.000 -0.073 0.000 0.949 27 F CB 1.482 40.401 39.000 -0.135 0.000 1.322 27 F HN 0.393 nan 8.300 nan 0.000 0.461 28 T N 0.650 115.312 114.554 0.180 0.000 2.848 28 T HA 0.806 5.129 4.350 -0.044 0.000 0.285 28 T C -0.989 173.821 174.700 0.184 0.000 0.995 28 T CA -0.518 61.652 62.100 0.117 0.000 0.970 28 T CB 1.427 70.344 68.868 0.081 0.000 0.976 28 T HN 0.753 nan 8.240 nan 0.000 0.441 29 I N 2.401 123.077 120.570 0.176 0.000 2.509 29 I HA 0.657 4.800 4.170 -0.044 0.000 0.293 29 I C -0.754 175.433 176.117 0.116 0.000 1.020 29 I CA -1.327 60.073 61.300 0.166 0.000 1.088 29 I CB 2.347 40.455 38.000 0.180 0.000 1.267 29 I HN 0.433 nan 8.210 nan 0.000 0.430 30 V N 4.399 124.358 119.914 0.075 0.000 2.735 30 V HA 0.904 4.998 4.120 -0.044 0.000 0.310 30 V C -0.320 175.750 176.094 -0.039 0.000 1.061 30 V CA -0.464 61.804 62.300 -0.053 0.000 0.913 30 V CB 1.770 33.564 31.823 -0.049 0.000 1.005 30 V HN 0.870 nan 8.190 nan 0.000 0.428 31 A N 3.527 126.286 122.820 -0.103 0.000 2.572 31 A HA 0.955 5.249 4.320 -0.044 0.000 0.295 31 A C -1.483 176.065 177.584 -0.060 0.000 1.072 31 A CA -0.509 51.526 52.037 -0.003 0.000 0.691 31 A CB 2.118 21.191 19.000 0.123 0.000 1.291 31 A HN 1.056 nan 8.150 nan 0.000 0.404 32 D N -0.844 119.515 120.400 -0.067 0.000 2.599 32 D HA 0.767 5.380 4.640 -0.044 0.000 0.252 32 D C -0.117 175.925 176.300 -0.430 0.000 1.232 32 D CA 0.056 53.900 54.000 -0.259 0.000 0.819 32 D CB 1.404 42.094 40.800 -0.182 0.000 1.401 32 D HN 1.247 nan 8.370 nan 0.000 0.429 33 G N -0.972 107.214 108.800 -1.024 0.000 2.490 33 G HA2 0.589 4.523 3.960 -0.044 0.000 0.308 33 G HA3 0.589 4.523 3.960 -0.044 0.000 0.308 33 G C -1.514 172.961 174.900 -0.708 0.000 1.286 33 G CA -0.374 44.272 45.100 -0.757 0.000 0.825 33 G HN 1.233 nan 8.290 nan 0.000 0.479 34 S N -1.696 113.943 115.700 -0.102 0.000 2.595 34 S HA 0.830 5.274 4.470 -0.044 0.000 0.281 34 S C -1.069 173.648 174.600 0.196 0.000 1.117 34 S CA -0.024 58.220 58.200 0.072 0.000 0.873 34 S CB 1.988 65.207 63.200 0.032 0.000 1.108 34 S HN 1.610 nan 8.310 nan 0.000 0.477 35 S N 1.644 117.325 115.700 -0.033 0.000 2.736 35 S HA 0.553 4.996 4.470 -0.044 0.000 0.285 35 S C -1.291 173.317 174.600 0.013 0.000 1.163 35 S CA -0.803 57.305 58.200 -0.154 0.000 1.025 35 S CB 0.606 63.193 63.200 -1.023 0.000 1.030 35 S HN 0.889 nan 8.310 nan 0.000 0.486 36 K N 3.900 124.313 120.400 0.022 0.000 2.205 36 K HA 0.367 4.660 4.320 -0.044 0.000 0.279 36 K C -0.396 176.031 176.600 -0.288 0.000 1.027 36 K CA -0.733 55.532 56.287 -0.037 0.000 0.932 36 K CB 0.038 32.540 32.500 0.003 0.000 1.032 36 K HN 0.468 nan 8.250 nan 0.000 0.466 37 F N 4.731 124.389 119.950 -0.487 0.000 2.563 37 F HA 0.097 4.597 4.527 -0.045 0.000 0.363 37 F C -1.043 174.610 175.800 -0.245 0.000 1.123 37 F CA -1.486 56.160 58.000 -0.590 0.000 1.307 37 F CB 0.562 39.399 39.000 -0.271 0.000 1.115 37 F HN 0.567 nan 8.300 nan 0.000 0.592 38 P HA 0.061 nan 4.420 nan 0.000 0.253 38 P C -0.674 176.328 177.300 -0.498 0.000 1.281 38 P CA 0.582 62.815 63.100 -1.445 0.000 0.792 38 P CB -0.467 30.656 31.700 -0.961 0.000 1.193 39 H N -1.513 117.488 119.070 -0.115 0.000 1.452 39 H HA -0.103 4.428 4.556 -0.043 0.000 0.090 39 H C 1.345 176.733 175.328 0.101 0.000 1.290 39 H CA 0.761 56.834 56.048 0.042 0.000 1.901 39 H CB -1.898 27.962 29.762 0.164 0.000 2.257 39 H HN 0.233 nan 8.280 nan 0.000 0.961 40 G N -0.185 108.834 108.800 0.366 0.000 2.205 40 G HA2 -0.236 3.697 3.960 -0.044 0.000 0.261 40 G HA3 -0.236 3.697 3.960 -0.044 0.000 0.261 40 G C -0.325 174.779 174.900 0.340 0.000 0.980 40 G CA 0.827 46.128 45.100 0.335 0.000 0.632 40 G HN 0.920 nan 8.290 nan 0.000 0.533 41 D N -0.388 120.239 120.400 0.379 0.000 2.354 41 D HA 0.540 5.154 4.640 -0.044 0.000 0.230 41 D C -0.388 176.113 176.300 0.336 0.000 1.361 41 D CA -0.331 53.827 54.000 0.264 0.000 0.992 41 D CB 0.281 41.161 40.800 0.133 0.000 1.409 41 D HN 0.605 nan 8.370 nan 0.000 0.573 42 F N 0.688 120.692 119.950 0.090 0.000 2.686 42 F HA 0.623 5.122 4.527 -0.045 0.000 0.311 42 F C -1.196 174.671 175.800 0.112 0.000 1.128 42 F CA -1.021 57.041 58.000 0.104 0.000 0.946 42 F CB 1.199 40.269 39.000 0.117 0.000 1.336 42 F HN -0.118 nan 8.300 nan 0.000 0.457 43 N N 0.979 119.767 118.700 0.147 0.000 2.370 43 N HA 0.632 5.345 4.740 -0.044 0.000 0.303 43 N C -1.686 173.876 175.510 0.086 0.000 1.103 43 N CA -0.668 52.363 53.050 -0.031 0.000 0.848 43 N CB 2.718 41.152 38.487 -0.089 0.000 1.235 43 N HN 0.670 nan 8.380 nan 0.000 0.496 44 V N 1.798 121.664 119.914 -0.081 0.000 2.735 44 V HA 0.412 4.506 4.120 -0.044 0.000 0.310 44 V C -1.215 174.668 176.094 -0.351 0.000 1.061 44 V CA -0.595 61.703 62.300 -0.003 0.000 0.913 44 V CB 1.547 33.583 31.823 0.355 0.000 1.005 44 V HN 0.668 nan 8.190 nan 0.000 0.428 45 H N 5.201 124.290 119.070 0.032 0.000 2.587 45 H HA 0.744 5.274 4.556 -0.044 0.000 0.325 45 H C -0.109 175.207 175.328 -0.020 0.000 1.012 45 H CA -0.062 55.978 56.048 -0.013 0.000 1.213 45 H CB 1.821 31.570 29.762 -0.022 0.000 1.431 45 H HN 0.857 nan 8.280 nan 0.000 0.492 46 A N 3.045 125.881 122.820 0.027 0.000 2.356 46 A HA 0.693 4.986 4.320 -0.044 0.000 0.323 46 A C -0.634 176.909 177.584 -0.069 0.000 1.119 46 A CA -0.660 51.397 52.037 0.033 0.000 0.790 46 A CB 1.470 20.556 19.000 0.143 0.000 1.273 46 A HN 0.409 nan 8.150 nan 0.000 0.452 47 V N 0.566 120.484 119.914 0.007 0.000 2.686 47 V HA 0.280 4.374 4.120 -0.044 0.000 0.306 47 V C -0.290 175.894 176.094 0.150 0.000 1.065 47 V CA -0.788 61.442 62.300 -0.117 0.000 0.894 47 V CB 1.451 33.087 31.823 -0.310 0.000 1.004 47 V HN 1.062 nan 8.190 nan 0.000 0.424 48 C N 4.758 124.219 119.300 0.269 0.000 2.520 48 C HA 0.219 4.653 4.460 -0.044 0.000 0.369 48 C C 1.816 176.874 174.990 0.114 0.000 1.244 48 C CA -0.321 58.824 59.018 0.211 0.000 1.677 48 C CB -0.884 26.987 27.740 0.219 0.000 2.324 48 C HN 0.949 nan 8.230 nan 0.000 0.557 49 E N 2.094 122.355 120.200 0.103 0.000 2.265 49 E HA -0.110 4.214 4.350 -0.044 0.000 0.196 49 E C 2.004 178.654 176.600 0.082 0.000 0.996 49 E CA 1.591 58.042 56.400 0.084 0.000 0.832 49 E CB -0.149 29.605 29.700 0.091 0.000 0.756 49 E HN 0.964 nan 8.360 nan 0.000 0.491 50 T N -2.731 111.877 114.554 0.090 0.000 3.144 50 T HA 0.440 4.763 4.350 -0.044 0.000 0.249 50 T C 1.073 175.814 174.700 0.069 0.000 1.089 50 T CA 0.345 62.491 62.100 0.077 0.000 0.989 50 T CB 0.555 69.475 68.868 0.087 0.000 0.992 50 T HN 0.237 nan 8.240 nan 0.000 0.540 51 G N 1.415 110.261 108.800 0.078 0.000 2.846 51 G HA2 -0.118 3.816 3.960 -0.044 0.000 0.225 51 G HA3 -0.118 3.816 3.960 -0.044 0.000 0.225 51 G C -0.914 174.038 174.900 0.088 0.000 1.285 51 G CA -0.575 44.571 45.100 0.077 0.000 1.055 51 G HN 0.503 nan 8.290 nan 0.000 0.579 52 K N 1.104 121.540 120.400 0.060 0.000 2.172 52 K HA 0.506 4.799 4.320 -0.044 0.000 0.276 52 K C 0.167 176.753 176.600 -0.024 0.000 1.013 52 K CA -0.636 55.685 56.287 0.057 0.000 0.913 52 K CB 1.093 33.614 32.500 0.036 0.000 1.055 52 K HN 0.437 nan 8.250 nan 0.000 0.461 53 L N 6.714 127.891 121.223 -0.078 0.000 2.462 53 L HA 0.101 4.415 4.340 -0.044 0.000 0.272 53 L C -1.387 175.284 176.870 -0.331 0.000 1.166 53 L CA -0.964 53.640 54.840 -0.394 0.000 0.880 53 L CB 1.012 42.557 42.059 -0.857 0.000 1.142 53 L HN 0.480 nan 8.230 nan 0.000 0.473 54 P HA 0.033 nan 4.420 nan 0.000 0.256 54 P C -0.476 176.656 177.300 -0.282 0.000 1.335 54 P CA 0.394 63.357 63.100 -0.229 0.000 0.808 54 P CB 0.086 31.705 31.700 -0.136 0.000 1.305 55 M N -4.510 114.846 119.600 -0.406 0.000 2.813 55 M HA 0.470 4.924 4.480 -0.044 0.000 0.270 55 M C -0.500 175.567 176.300 -0.387 0.000 1.267 55 M CA -1.147 53.916 55.300 -0.395 0.000 0.822 55 M CB 1.591 33.880 32.600 -0.519 0.000 1.671 55 M HN -0.392 nan 8.290 nan 0.000 0.468 56 S N -0.433 115.079 115.700 -0.313 0.000 2.558 56 S HA 0.070 4.513 4.470 -0.044 0.000 0.288 56 S C -0.067 174.384 174.600 -0.248 0.000 1.318 56 S CA 0.161 58.231 58.200 -0.217 0.000 1.056 56 S CB 0.180 63.245 63.200 -0.224 0.000 0.853 56 S HN 0.707 nan 8.310 nan 0.000 0.505 57 W N 3.381 124.568 121.300 -0.188 0.000 2.678 57 W HA 0.121 4.757 4.660 -0.040 0.000 0.256 57 W C 2.087 178.536 176.519 -0.117 0.000 1.280 57 W CA 0.084 57.336 57.345 -0.155 0.000 1.345 57 W CB -0.076 29.327 29.460 -0.095 0.000 1.118 57 W HN 0.659 nan 8.180 nan 0.000 0.629 58 K N 0.243 120.686 120.400 0.071 0.000 2.009 58 K HA -0.170 4.124 4.320 -0.044 0.000 0.210 58 K C -0.711 175.886 176.600 -0.006 0.000 1.049 58 K CA 1.647 57.965 56.287 0.051 0.000 0.929 58 K CB -1.853 30.597 32.500 -0.083 0.000 0.714 58 K HN -0.017 nan 8.250 nan 0.000 0.440 59 P HA -0.063 nan 4.420 nan 0.000 0.234 59 P C 0.381 177.766 177.300 0.141 0.000 1.167 59 P CA 0.771 63.854 63.100 -0.029 0.000 0.763 59 P CB 0.102 31.692 31.700 -0.183 0.000 0.835 60 I N -0.636 119.945 120.570 0.019 0.000 3.059 60 I HA -0.110 4.034 4.170 -0.044 0.000 0.270 60 I C 2.300 178.447 176.117 0.050 0.000 1.238 60 I CA 0.400 61.683 61.300 -0.029 0.000 1.478 60 I CB -1.847 36.128 38.000 -0.042 0.000 1.097 60 I HN 0.167 nan 8.210 nan 0.000 0.455 61 C N 1.872 121.292 119.300 0.200 0.000 2.385 61 C HA -0.237 4.197 4.460 -0.044 0.000 0.275 61 C C 2.843 177.965 174.990 0.220 0.000 1.207 61 C CA 1.447 60.609 59.018 0.240 0.000 1.760 61 C CB -2.009 25.925 27.740 0.324 0.000 2.051 61 C HN 0.645 nan 8.230 nan 0.000 0.467 62 H N 1.257 120.508 119.070 0.302 0.000 2.529 62 H HA 0.136 4.664 4.556 -0.046 0.000 0.277 62 H C 1.865 177.403 175.328 0.349 0.000 0.999 62 H CA 1.281 57.524 56.048 0.324 0.000 1.256 62 H CB -0.620 29.408 29.762 0.444 0.000 1.402 62 H HN 0.523 nan 8.280 nan 0.000 0.566 63 L N 1.142 122.295 121.223 -0.117 0.000 2.162 63 L HA 0.104 4.418 4.340 -0.044 0.000 0.205 63 L C 1.641 178.603 176.870 0.153 0.000 1.086 63 L CA 0.471 55.328 54.840 0.029 0.000 0.778 63 L CB -0.098 41.906 42.059 -0.092 0.000 0.928 63 L HN 0.213 nan 8.230 nan 0.000 0.446 69 P HA -0.128 nan 4.420 nan 0.000 0.220 69 P C 1.353 178.356 177.300 -0.496 0.000 1.148 69 P CA 0.931 63.703 63.100 -0.547 0.000 0.803 69 P CB -0.277 31.235 31.700 -0.313 0.000 0.782 70 F N -3.011 116.683 119.950 -0.426 0.000 2.546 70 F HA 0.082 4.581 4.527 -0.047 0.000 0.298 70 F C 1.444 176.828 175.800 -0.694 0.000 1.120 70 F CA 0.309 57.839 58.000 -0.784 0.000 1.456 70 F CB -1.728 36.652 39.000 -1.034 0.000 1.088 70 F HN -0.261 nan 8.300 nan 0.000 0.572 71 F N 1.302 121.003 119.950 -0.415 0.000 2.727 71 F HA 0.493 4.995 4.527 -0.042 0.000 0.302 71 F C 1.515 177.288 175.800 -0.045 0.000 1.097 71 F CA -1.261 56.508 58.000 -0.386 0.000 1.330 71 F CB -1.178 37.252 39.000 -0.950 0.000 1.084 71 F HN -0.019 nan 8.300 nan 0.000 0.578 72 A N 1.166 124.122 122.820 0.226 0.000 2.498 72 A HA 0.205 4.499 4.320 -0.044 0.000 0.239 72 A C 0.797 178.615 177.584 0.389 0.000 1.068 72 A CA -0.364 51.855 52.037 0.305 0.000 0.766 72 A CB 0.078 19.235 19.000 0.262 0.000 1.003 72 A HN 0.313 nan 8.150 nan 0.000 0.497 73 R N 1.760 122.449 120.500 0.316 0.000 2.216 73 R HA 0.317 4.630 4.340 -0.044 0.000 0.332 73 R C -1.641 174.782 176.300 0.205 0.000 1.056 73 R CA -0.062 56.202 56.100 0.274 0.000 0.901 73 R CB 0.155 30.566 30.300 0.186 0.000 1.039 73 R HN 0.693 nan 8.270 nan 0.000 0.456 74 Y N 5.652 125.953 120.300 0.002 0.000 2.342 74 Y HA 0.365 4.889 4.550 -0.044 0.000 0.334 74 Y C -1.561 174.344 175.900 0.008 0.000 1.067 74 Y CA -2.251 55.801 58.100 -0.080 0.000 1.128 74 Y CB 1.360 39.683 38.460 -0.228 0.000 1.200 74 Y HN 0.583 nan 8.280 nan 0.000 0.464 75 P HA 0.114 nan 4.420 nan 0.000 0.279 75 P C 0.013 177.359 177.300 0.076 0.000 1.276 75 P CA -0.235 62.895 63.100 0.050 0.000 0.801 75 P CB 1.141 32.844 31.700 0.004 0.000 1.127 76 D N 1.058 121.498 120.400 0.066 0.000 1.733 76 D HA -0.284 4.329 4.640 -0.044 0.000 0.626 76 D C 1.247 177.578 176.300 0.052 0.000 0.604 76 D CA 2.530 56.564 54.000 0.056 0.000 1.702 76 D CB -1.783 39.038 40.800 0.035 0.000 0.225 76 D HN 0.566 nan 8.370 nan 0.000 0.193 77 G N 0.025 108.843 108.800 0.030 0.000 3.327 77 G HA2 0.434 4.368 3.960 -0.044 0.000 0.240 77 G HA3 0.434 4.368 3.960 -0.044 0.000 0.240 77 G C 0.525 175.426 174.900 0.001 0.000 1.222 77 G CA -0.202 44.910 45.100 0.019 0.000 0.871 77 G HN 0.495 nan 8.290 nan 0.000 0.525 78 I N 0.794 121.369 120.570 0.008 0.000 2.410 78 I HA 0.209 4.353 4.170 -0.044 0.000 0.286 78 I C -0.194 175.967 176.117 0.073 0.000 1.009 78 I CA -0.687 60.595 61.300 -0.031 0.000 1.111 78 I CB 2.030 39.919 38.000 -0.185 0.000 1.262 78 I HN -0.171 nan 8.210 nan 0.000 0.443 79 S N 3.747 119.458 115.700 0.018 0.000 2.537 79 S HA -0.005 4.438 4.470 -0.044 0.000 0.286 79 S C 0.037 174.617 174.600 -0.033 0.000 1.299 79 S CA -0.003 58.211 58.200 0.024 0.000 1.067 79 S CB -0.153 63.062 63.200 0.024 0.000 0.864 79 S HN 0.538 nan 8.310 nan 0.000 0.494 80 H N 3.199 122.108 119.070 -0.268 0.000 2.821 80 H HA 0.207 4.736 4.556 -0.044 0.000 0.262 80 H C 0.799 175.895 175.328 -0.386 0.000 1.402 80 H CA -0.675 54.948 56.048 -0.707 0.000 1.293 80 H CB -0.168 29.183 29.762 -0.685 0.000 1.533 80 H HN 0.756 nan 8.280 nan 0.000 0.528 81 F N 3.708 123.559 119.950 -0.165 0.000 2.043 81 F HA -0.364 4.134 4.527 -0.047 0.000 0.297 81 F C 2.232 177.942 175.800 -0.150 0.000 1.118 81 F CA 2.124 60.051 58.000 -0.122 0.000 1.202 81 F CB -0.231 38.737 39.000 -0.052 0.000 0.965 81 F HN 0.604 nan 8.300 nan 0.000 0.482 82 A N -0.203 122.568 122.820 -0.082 0.000 1.908 82 A HA -0.276 4.018 4.320 -0.044 0.000 0.218 82 A C 2.089 179.491 177.584 -0.303 0.000 1.181 82 A CA 1.977 53.901 52.037 -0.188 0.000 0.627 82 A CB -0.969 18.017 19.000 -0.023 0.000 0.818 82 A HN 0.669 nan 8.150 nan 0.000 0.445 83 Q N -0.614 118.788 119.800 -0.663 0.000 2.084 83 Q HA -0.215 4.099 4.340 -0.044 0.000 0.202 83 Q C 1.901 177.755 176.000 -0.244 0.000 0.978 83 Q CA 1.655 57.043 55.803 -0.692 0.000 0.844 83 Q CB -0.249 27.856 28.738 -1.054 0.000 0.898 83 Q HN 0.773 nan 8.270 nan 0.000 0.426 84 E N -0.161 119.830 120.200 -0.349 0.000 2.265 84 E HA -0.165 4.159 4.350 -0.044 0.000 0.196 84 E C 1.819 178.144 176.600 -0.458 0.000 0.996 84 E CA 0.663 56.861 56.400 -0.336 0.000 0.832 84 E CB -0.090 29.386 29.700 -0.375 0.000 0.756 84 E HN 0.352 nan 8.360 nan 0.000 0.491 85 C N 0.461 119.416 119.300 -0.576 0.000 2.449 85 C HA -0.006 4.428 4.460 -0.044 0.000 0.283 85 C C 0.735 175.505 174.990 -0.366 0.000 1.453 85 C CA -0.110 58.578 59.018 -0.550 0.000 1.779 85 C CB -1.159 26.179 27.740 -0.670 0.000 1.779 85 C HN 0.123 nan 8.230 nan 0.000 0.546 86 F N 1.514 121.461 119.950 -0.006 0.000 2.399 86 F HA 0.342 4.842 4.527 -0.044 0.000 0.328 86 F C -0.894 174.941 175.800 0.058 0.000 1.084 86 F CA -2.240 55.793 58.000 0.054 0.000 1.053 86 F CB 0.261 39.307 39.000 0.078 0.000 1.209 86 F HN -0.107 nan 8.300 nan 0.000 0.502 87 P HA -0.041 nan 4.420 nan 0.000 0.236 87 P C 0.571 177.973 177.300 0.169 0.000 1.177 87 P CA 0.981 64.228 63.100 0.245 0.000 0.773 87 P CB 0.275 32.052 31.700 0.128 0.000 0.878 88 E N 0.338 120.586 120.200 0.080 0.000 2.110 88 E HA 0.164 4.488 4.350 -0.044 0.000 0.193 88 E C 1.295 177.827 176.600 -0.112 0.000 0.988 88 E CA 1.358 57.737 56.400 -0.036 0.000 0.804 88 E CB -0.586 29.024 29.700 -0.149 0.000 0.745 88 E HN 0.333 nan 8.360 nan 0.000 0.458 89 G N -0.535 108.098 108.800 -0.277 0.000 2.462 89 G HA2 0.067 4.001 3.960 -0.044 0.000 0.685 89 G HA3 0.067 4.001 3.960 -0.044 0.000 0.685 89 G C -1.714 172.975 174.900 -0.351 0.000 1.295 89 G CA -0.533 44.320 45.100 -0.412 0.000 0.941 89 G HN 0.258 nan 8.290 nan 0.000 0.554 90 L N 0.063 121.181 121.223 -0.175 0.000 2.445 90 L HA 0.908 5.222 4.340 -0.044 0.000 0.262 90 L C 0.203 177.217 176.870 0.241 0.000 0.974 90 L CA 0.321 55.161 54.840 -0.000 0.000 0.822 90 L CB 2.298 44.309 42.059 -0.080 0.000 1.339 90 L HN 1.871 nan 8.230 nan 0.000 0.409 91 S N 4.276 120.108 115.700 0.220 0.000 2.607 91 S HA 0.850 5.294 4.470 -0.044 0.000 0.303 91 S C -0.638 174.110 174.600 0.246 0.000 1.086 91 S CA -0.692 57.657 58.200 0.249 0.000 0.995 91 S CB 1.437 64.728 63.200 0.153 0.000 1.084 91 S HN 0.625 nan 8.310 nan 0.000 0.507 92 I N 1.666 122.365 120.570 0.215 0.000 2.499 92 I HA 0.394 4.537 4.170 -0.044 0.000 0.288 92 I C -1.299 174.821 176.117 0.006 0.000 1.048 92 I CA -0.624 60.691 61.300 0.025 0.000 1.062 92 I CB 2.095 39.968 38.000 -0.212 0.000 1.238 92 I HN 0.647 nan 8.210 nan 0.000 0.426 93 D N 6.701 127.092 120.400 -0.014 0.000 2.408 93 D HA 0.416 5.030 4.640 -0.044 0.000 0.243 93 D C -0.663 175.533 176.300 -0.173 0.000 1.075 93 D CA -0.399 53.594 54.000 -0.013 0.000 0.832 93 D CB 2.635 43.503 40.800 0.113 0.000 1.162 93 D HN 0.404 nan 8.370 nan 0.000 0.515 94 R N 0.842 121.195 120.500 -0.244 0.000 2.621 94 R HA 0.500 4.814 4.340 -0.044 0.000 0.284 94 R C -1.108 175.038 176.300 -0.256 0.000 0.998 94 R CA -0.531 55.385 56.100 -0.307 0.000 0.895 94 R CB 1.697 31.808 30.300 -0.316 0.000 1.195 94 R HN 0.470 nan 8.270 nan 0.000 0.450 95 T N -0.165 114.215 114.554 -0.291 0.000 2.863 95 T HA 0.583 4.907 4.350 -0.044 0.000 0.285 95 T C -0.742 173.814 174.700 -0.241 0.000 1.009 95 T CA -0.695 61.291 62.100 -0.190 0.000 0.989 95 T CB 1.828 70.622 68.868 -0.124 0.000 1.004 95 T HN 0.190 nan 8.240 nan 0.000 0.455 96 V N 3.189 123.023 119.914 -0.133 0.000 2.409 96 V HA 0.527 4.621 4.120 -0.044 0.000 0.290 96 V C 0.122 176.100 176.094 -0.193 0.000 1.017 96 V CA -0.941 61.244 62.300 -0.191 0.000 0.841 96 V CB 1.289 32.994 31.823 -0.196 0.000 1.003 96 V HN 0.998 nan 8.190 nan 0.000 0.426 97 R N 4.424 124.816 120.500 -0.179 0.000 2.229 97 R HA 0.537 4.851 4.340 -0.044 0.000 0.328 97 R C -1.360 174.855 176.300 -0.141 0.000 1.009 97 R CA -0.414 55.616 56.100 -0.116 0.000 0.864 97 R CB 0.650 30.904 30.300 -0.078 0.000 1.085 97 R HN 0.494 nan 8.270 nan 0.000 0.453 98 F N 2.762 122.763 119.950 0.085 0.000 2.404 98 F HA 0.199 4.699 4.527 -0.046 0.000 0.345 98 F C 0.675 176.521 175.800 0.077 0.000 1.110 98 F CA -0.367 57.714 58.000 0.136 0.000 1.130 98 F CB 1.296 40.376 39.000 0.134 0.000 1.129 98 F HN 0.412 nan 8.300 nan 0.000 0.500 99 E N 3.533 123.922 120.200 0.316 0.000 2.415 99 E HA -0.044 4.279 4.350 -0.044 0.000 0.263 99 E C 0.034 176.726 176.600 0.153 0.000 0.995 99 E CA 0.116 56.632 56.400 0.193 0.000 0.915 99 E CB 0.114 29.943 29.700 0.215 0.000 0.951 99 E HN 0.568 nan 8.360 nan 0.000 0.449 100 N N 2.241 120.989 118.700 0.081 0.000 2.708 100 N HA -0.204 4.509 4.740 -0.044 0.000 0.251 100 N C -0.622 174.912 175.510 0.040 0.000 1.123 100 N CA 1.361 54.442 53.050 0.051 0.000 0.739 100 N CB -0.665 37.857 38.487 0.057 0.000 1.113 100 N HN 0.581 nan 8.380 nan 0.000 0.561 101 D N -1.774 118.643 120.400 0.029 0.000 3.455 101 D HA 0.510 5.123 4.640 -0.044 0.000 0.320 101 D C 0.430 176.577 176.300 -0.254 0.000 1.401 101 D CA 0.249 54.215 54.000 -0.056 0.000 0.982 101 D CB 0.420 41.234 40.800 0.024 0.000 1.397 101 D HN 0.014 nan 8.370 nan 0.000 0.607 102 G N -0.822 107.495 108.800 -0.806 0.000 2.557 102 G HA2 0.511 4.445 3.960 -0.044 0.000 0.292 102 G HA3 0.511 4.445 3.960 -0.044 0.000 0.292 102 G C -0.753 173.635 174.900 -0.853 0.000 1.237 102 G CA 0.063 44.287 45.100 -1.461 0.000 0.978 102 G HN 0.251 nan 8.290 nan 0.000 0.498 103 T N 0.986 115.253 114.554 -0.478 0.000 2.824 103 T HA 0.473 4.797 4.350 -0.044 0.000 0.282 103 T C 0.018 174.884 174.700 0.276 0.000 0.993 103 T CA -0.187 61.906 62.100 -0.012 0.000 0.967 103 T CB 1.264 70.119 68.868 -0.023 0.000 0.960 103 T HN 0.314 nan 8.240 nan 0.000 0.441 104 M N 2.903 122.744 119.600 0.401 0.000 2.129 104 M HA 0.345 4.799 4.480 -0.044 0.000 0.348 104 M C -0.230 176.184 176.300 0.190 0.000 1.116 104 M CA -0.462 55.076 55.300 0.396 0.000 1.022 104 M CB 1.105 34.001 32.600 0.494 0.000 1.599 104 M HN 0.422 nan 8.290 nan 0.000 0.449 105 T N 2.212 116.841 114.554 0.126 0.000 2.770 105 T HA 0.535 4.859 4.350 -0.044 0.000 0.283 105 T C -0.286 174.385 174.700 -0.049 0.000 0.988 105 T CA -0.715 61.385 62.100 0.000 0.000 0.957 105 T CB 0.902 69.771 68.868 0.002 0.000 0.930 105 T HN 0.741 nan 8.240 nan 0.000 0.443 106 S N 2.758 118.380 115.700 -0.130 0.000 2.542 106 S HA 0.686 5.130 4.470 -0.044 0.000 0.293 106 S C -1.272 173.196 174.600 -0.220 0.000 1.089 106 S CA -1.031 57.134 58.200 -0.058 0.000 0.961 106 S CB 1.148 64.453 63.200 0.174 0.000 1.062 106 S HN 0.744 nan 8.310 nan 0.000 0.483 107 H N 1.117 120.323 119.070 0.226 0.000 2.727 107 H HA 0.550 5.102 4.556 -0.005 0.000 0.330 107 H C -1.085 174.410 175.328 0.278 0.000 0.986 107 H CA -0.531 55.661 56.048 0.240 0.000 1.251 107 H CB 0.855 30.679 29.762 0.104 0.000 1.493 107 H HN 0.650 nan 8.280 nan 0.000 0.515 108 H N 0.755 119.904 119.070 0.131 0.000 2.492 108 H HA 0.503 5.030 4.556 -0.049 0.000 0.345 108 H C -0.006 175.308 175.328 -0.024 0.000 1.136 108 H CA -1.136 54.915 56.048 0.006 0.000 1.202 108 H CB 1.451 31.236 29.762 0.037 0.000 1.524 108 H HN 0.686 nan 8.280 nan 0.000 0.506 109 T N -0.445 114.080 114.554 -0.048 0.000 2.893 109 T HA 0.677 5.000 4.350 -0.044 0.000 0.291 109 T C -1.100 173.467 174.700 -0.222 0.000 1.028 109 T CA -0.850 61.240 62.100 -0.018 0.000 0.995 109 T CB 1.213 70.103 68.868 0.036 0.000 1.051 109 T HN 0.413 nan 8.240 nan 0.000 0.470 110 Y N -0.000 120.431 120.300 0.219 0.000 2.442 110 Y HA 0.672 5.198 4.550 -0.040 0.000 0.344 110 Y C 0.126 176.178 175.900 0.254 0.000 0.976 110 Y CA -0.883 57.380 58.100 0.271 0.000 1.040 110 Y CB 2.345 41.037 38.460 0.386 0.000 1.228 110 Y HN 0.913 nan 8.280 nan 0.000 0.451 111 E N 3.147 123.570 120.200 0.372 0.000 2.314 111 E HA 0.450 4.774 4.350 -0.044 0.000 0.272 111 E C -1.973 174.742 176.600 0.191 0.000 0.884 111 E CA -0.791 55.782 56.400 0.289 0.000 0.753 111 E CB 1.844 31.640 29.700 0.161 0.000 1.213 111 E HN 0.627 nan 8.360 nan 0.000 0.432 112 L N 4.037 125.351 121.223 0.152 0.000 2.272 112 L HA 0.408 4.722 4.340 -0.044 0.000 0.289 112 L C -1.353 175.502 176.870 -0.025 0.000 1.032 112 L CA -0.403 54.384 54.840 -0.088 0.000 0.810 112 L CB 1.035 42.971 42.059 -0.205 0.000 1.205 112 L HN 0.648 nan 8.230 nan 0.000 0.422 113 D N 5.406 125.786 120.400 -0.033 0.000 2.464 113 D HA 0.265 4.878 4.640 -0.044 0.000 0.243 113 D C 0.289 176.568 176.300 -0.034 0.000 1.104 113 D CA -0.216 53.778 54.000 -0.010 0.000 0.883 113 D CB 1.234 42.049 40.800 0.024 0.000 1.050 113 D HN 0.509 nan 8.370 nan 0.000 0.524 114 D N 0.685 121.055 120.400 -0.050 0.000 4.438 114 D HA -0.216 4.397 4.640 -0.044 0.000 0.158 114 D C 0.941 177.178 176.300 -0.105 0.000 0.686 114 D CA 2.188 56.152 54.000 -0.061 0.000 1.183 114 D CB -0.813 39.968 40.800 -0.031 0.000 0.623 114 D HN 0.497 nan 8.370 nan 0.000 0.521 115 T N -1.745 112.761 114.554 -0.079 0.000 3.182 115 T HA 0.421 4.745 4.350 -0.044 0.000 0.277 115 T C 0.360 175.034 174.700 -0.044 0.000 1.013 115 T CA -0.187 61.855 62.100 -0.097 0.000 0.900 115 T CB -0.173 68.663 68.868 -0.054 0.000 1.098 115 T HN 0.536 nan 8.240 nan 0.000 0.543 116 C N 2.159 121.441 119.300 -0.030 0.000 2.345 116 C HA 0.752 5.186 4.460 -0.044 0.000 0.323 116 C C -0.139 174.861 174.990 0.016 0.000 1.276 116 C CA -0.491 58.557 59.018 0.051 0.000 1.543 116 C CB 0.095 27.878 27.740 0.071 0.000 2.211 116 C HN 0.444 nan 8.230 nan 0.000 0.493 117 V N 7.555 127.518 119.914 0.081 0.000 2.364 117 V HA 0.338 4.432 4.120 -0.044 0.000 0.272 117 V C 0.145 176.373 176.094 0.224 0.000 1.036 117 V CA -0.263 62.031 62.300 -0.009 0.000 0.880 117 V CB 1.177 32.792 31.823 -0.346 0.000 0.991 117 V HN 0.724 nan 8.190 nan 0.000 0.460 118 V N 4.207 124.245 119.914 0.207 0.000 2.439 118 V HA 0.496 4.589 4.120 -0.044 0.000 0.282 118 V C 0.362 176.620 176.094 0.273 0.000 1.039 118 V CA -0.076 62.388 62.300 0.274 0.000 0.913 118 V CB 1.620 33.594 31.823 0.252 0.000 0.983 118 V HN 0.861 nan 8.190 nan 0.000 0.460 119 S N 5.530 121.392 115.700 0.270 0.000 2.502 119 S HA 0.671 5.115 4.470 -0.044 0.000 0.304 119 S C -0.585 174.084 174.600 0.115 0.000 1.097 119 S CA -0.849 57.389 58.200 0.063 0.000 1.045 119 S CB 0.827 64.115 63.200 0.145 0.000 1.019 119 S HN 0.750 nan 8.310 nan 0.000 0.481 120 R N 3.898 124.396 120.500 -0.004 0.000 2.439 120 R HA 0.611 4.925 4.340 -0.044 0.000 0.310 120 R C -1.135 175.147 176.300 -0.031 0.000 0.955 120 R CA -0.460 55.675 56.100 0.058 0.000 0.853 120 R CB 1.538 31.869 30.300 0.052 0.000 1.171 120 R HN 0.580 nan 8.270 nan 0.000 0.449 121 I N 1.727 122.278 120.570 -0.033 0.000 2.533 121 I HA 0.268 4.411 4.170 -0.044 0.000 0.290 121 I C 0.113 176.199 176.117 -0.052 0.000 1.056 121 I CA -0.810 60.425 61.300 -0.107 0.000 1.057 121 I CB 2.576 40.408 38.000 -0.280 0.000 1.240 121 I HN 0.566 nan 8.210 nan 0.000 0.423 122 T N 3.307 117.856 114.554 -0.008 0.000 2.794 122 T HA 0.697 5.021 4.350 -0.044 0.000 0.280 122 T C -0.811 173.887 174.700 -0.003 0.000 0.987 122 T CA -0.721 61.375 62.100 -0.007 0.000 0.993 122 T CB 1.840 70.730 68.868 0.037 0.000 0.939 122 T HN 0.342 nan 8.240 nan 0.000 0.449 123 V N 3.607 123.484 119.914 -0.062 0.000 2.709 123 V HA 0.540 4.634 4.120 -0.044 0.000 0.308 123 V C -1.259 174.816 176.094 -0.032 0.000 1.062 123 V CA -0.948 61.340 62.300 -0.020 0.000 0.901 123 V CB 1.959 33.790 31.823 0.015 0.000 1.003 123 V HN 1.033 nan 8.190 nan 0.000 0.425 124 N N 5.153 123.881 118.700 0.048 0.000 2.518 124 N HA 0.362 5.076 4.740 -0.044 0.000 0.254 124 N C -1.183 174.430 175.510 0.171 0.000 0.979 124 N CA -0.329 52.766 53.050 0.075 0.000 0.930 124 N CB 1.509 40.043 38.487 0.079 0.000 1.152 124 N HN 0.596 nan 8.380 nan 0.000 0.505 125 C N 1.995 121.424 119.300 0.215 0.000 2.223 125 C HA 0.403 4.837 4.460 -0.044 0.000 0.324 125 C C -0.098 175.190 174.990 0.497 0.000 1.196 125 C CA -0.931 58.342 59.018 0.425 0.000 1.628 125 C CB -0.733 27.087 27.740 0.133 0.000 2.229 125 C HN 0.541 nan 8.230 nan 0.000 0.486 126 D N 0.946 121.626 120.400 0.467 0.000 2.481 126 D HA 0.559 5.173 4.640 -0.044 0.000 0.244 126 D C 0.717 177.075 176.300 0.096 0.000 1.057 126 D CA 0.335 54.490 54.000 0.258 0.000 0.848 126 D CB 1.931 42.810 40.800 0.132 0.000 1.388 126 D HN 0.833 nan 8.370 nan 0.000 0.475 127 G N 0.997 109.850 108.800 0.088 0.000 2.149 127 G HA2 -0.257 3.677 3.960 -0.044 0.000 0.235 127 G HA3 -0.257 3.677 3.960 -0.044 0.000 0.235 127 G C -0.155 174.685 174.900 -0.101 0.000 1.018 127 G CA -0.360 44.722 45.100 -0.029 0.000 0.728 127 G HN 0.328 nan 8.290 nan 0.000 0.508 128 F N 0.737 120.706 119.950 0.032 0.000 2.399 128 F HA 0.446 4.944 4.527 -0.049 0.000 0.342 128 F C 1.081 176.880 175.800 -0.002 0.000 1.106 128 F CA -0.426 57.581 58.000 0.010 0.000 1.196 128 F CB 0.923 39.913 39.000 -0.017 0.000 1.163 128 F HN 0.009 nan 8.300 nan 0.000 0.547 129 Q N 4.797 124.680 119.800 0.138 0.000 2.307 129 Q HA 0.126 4.440 4.340 -0.044 0.000 0.261 129 Q C -1.733 174.310 176.000 0.072 0.000 1.051 129 Q CA -1.753 54.096 55.803 0.077 0.000 0.911 129 Q CB 0.654 29.420 28.738 0.046 0.000 1.227 129 Q HN 0.345 nan 8.270 nan 0.000 0.418 130 P HA -0.132 nan 4.420 nan 0.000 0.219 130 P C 0.199 177.510 177.300 0.019 0.000 1.146 130 P CA 1.237 64.358 63.100 0.034 0.000 0.808 130 P CB 0.459 32.176 31.700 0.028 0.000 0.779 131 D N -1.280 119.133 120.400 0.021 0.000 2.388 131 D HA 0.155 4.769 4.640 -0.044 0.000 0.221 131 D C 1.122 177.431 176.300 0.014 0.000 1.133 131 D CA 0.173 54.181 54.000 0.014 0.000 0.831 131 D CB 0.252 41.060 40.800 0.013 0.000 0.962 131 D HN 0.078 nan 8.370 nan 0.000 0.502 132 G N 1.423 110.234 108.800 0.020 0.000 2.547 132 G HA2 0.255 4.188 3.960 -0.044 0.000 0.291 132 G HA3 0.255 4.188 3.960 -0.044 0.000 0.291 132 G C -1.558 173.341 174.900 -0.002 0.000 1.211 132 G CA -0.882 44.229 45.100 0.018 0.000 0.950 132 G HN -0.146 nan 8.290 nan 0.000 0.504 133 P HA -0.022 nan 4.420 nan 0.000 0.226 133 P C 1.727 178.980 177.300 -0.078 0.000 1.153 133 P CA 0.667 63.750 63.100 -0.027 0.000 0.777 133 P CB 0.303 31.999 31.700 -0.007 0.000 0.794 134 I N -0.893 119.612 120.570 -0.108 0.000 2.193 134 I HA -0.163 3.980 4.170 -0.044 0.000 0.240 134 I C 2.477 178.485 176.117 -0.181 0.000 1.084 134 I CA 1.313 62.491 61.300 -0.204 0.000 1.365 134 I CB -0.655 37.194 38.000 -0.252 0.000 1.064 134 I HN -0.133 nan 8.210 nan 0.000 0.410 135 M N 0.270 119.804 119.600 -0.109 0.000 2.254 135 M HA -0.067 4.387 4.480 -0.044 0.000 0.265 135 M C 2.005 178.259 176.300 -0.077 0.000 1.066 135 M CA 1.429 56.669 55.300 -0.100 0.000 1.123 135 M CB -1.061 31.517 32.600 -0.038 0.000 1.388 135 M HN 0.182 nan 8.290 nan 0.000 0.425 136 R N 0.562 121.030 120.500 -0.053 0.000 2.313 136 R HA -0.011 4.303 4.340 -0.044 0.000 0.199 136 R C -0.106 176.170 176.300 -0.040 0.000 0.958 136 R CA 0.194 56.272 56.100 -0.037 0.000 1.047 136 R CB -0.665 29.623 30.300 -0.019 0.000 0.955 136 R HN 0.311 nan 8.270 nan 0.000 0.481 137 D N 1.423 121.785 120.400 -0.063 0.000 2.723 137 D HA -0.175 4.438 4.640 -0.044 0.000 0.236 137 D C -0.082 176.204 176.300 -0.024 0.000 1.138 137 D CA 0.806 54.775 54.000 -0.050 0.000 0.676 137 D CB -0.932 39.850 40.800 -0.030 0.000 1.069 137 D HN 0.378 nan 8.370 nan 0.000 0.430 138 Q N -0.494 119.290 119.800 -0.026 0.000 2.198 138 Q HA 0.265 4.579 4.340 -0.044 0.000 0.209 138 Q C 0.434 176.441 176.000 0.011 0.000 0.848 138 Q CA -0.178 55.624 55.803 -0.003 0.000 0.974 138 Q CB 0.682 29.421 28.738 0.001 0.000 1.115 138 Q HN 0.441 nan 8.270 nan 0.000 0.494 139 L N 1.289 122.511 121.223 -0.001 0.000 2.331 139 L HA 0.128 4.441 4.340 -0.044 0.000 0.278 139 L C 1.231 178.142 176.870 0.069 0.000 1.106 139 L CA -0.391 54.473 54.840 0.040 0.000 0.824 139 L CB 0.832 42.880 42.059 -0.018 0.000 1.142 139 L HN 0.050 nan 8.230 nan 0.000 0.443 140 V N -1.573 118.400 119.914 0.098 0.000 2.806 140 V HA 0.311 4.404 4.120 -0.044 0.000 0.239 140 V C 0.380 176.537 176.094 0.104 0.000 1.113 140 V CA 0.388 62.738 62.300 0.084 0.000 1.137 140 V CB 0.445 32.303 31.823 0.059 0.000 0.865 140 V HN 0.653 nan 8.190 nan 0.000 0.482 141 D N 0.196 120.675 120.400 0.132 0.000 2.527 141 D HA 0.609 5.223 4.640 -0.044 0.000 0.233 141 D C -0.963 175.438 176.300 0.169 0.000 1.063 141 D CA -0.280 53.789 54.000 0.115 0.000 0.880 141 D CB 2.862 43.700 40.800 0.064 0.000 1.457 141 D HN 0.267 nan 8.370 nan 0.000 0.475 142 I N 1.669 122.307 120.570 0.113 0.000 2.339 142 I HA 0.231 4.375 4.170 -0.044 0.000 0.290 142 I C 0.256 176.317 176.117 -0.093 0.000 0.994 142 I CA -0.656 60.641 61.300 -0.006 0.000 1.191 142 I CB 1.162 39.206 38.000 0.074 0.000 1.343 142 I HN 0.074 nan 8.210 nan 0.000 0.458 143 L N 7.936 129.050 121.223 -0.181 0.000 2.439 143 L HA 0.305 4.619 4.340 -0.044 0.000 0.269 143 L C -1.812 174.983 176.870 -0.124 0.000 1.179 143 L CA -1.624 53.143 54.840 -0.122 0.000 0.828 143 L CB 0.217 42.202 42.059 -0.122 0.000 1.106 143 L HN 0.344 nan 8.230 nan 0.000 0.467 144 P HA 0.103 nan 4.420 nan 0.000 0.272 144 P C -1.594 175.648 177.300 -0.096 0.000 1.223 144 P CA -0.349 62.700 63.100 -0.085 0.000 0.784 144 P CB 0.681 32.346 31.700 -0.058 0.000 0.923 145 N N -0.730 117.902 118.700 -0.113 0.000 2.509 145 N HA 0.327 5.041 4.740 -0.044 0.000 0.280 145 N C -0.894 174.558 175.510 -0.095 0.000 1.306 145 N CA -0.897 52.094 53.050 -0.098 0.000 0.782 145 N CB 1.276 39.697 38.487 -0.110 0.000 1.493 145 N HN 0.123 nan 8.380 nan 0.000 0.498 146 E N 0.871 121.047 120.200 -0.039 0.000 2.167 146 E HA 0.149 4.473 4.350 -0.044 0.000 0.247 146 E C -0.355 176.281 176.600 0.061 0.000 0.961 146 E CA -0.379 56.005 56.400 -0.027 0.000 0.797 146 E CB 0.552 30.223 29.700 -0.048 0.000 1.182 146 E HN 0.738 nan 8.360 nan 0.000 0.437 147 T N 0.232 114.757 114.554 -0.048 0.000 2.918 147 T HA 0.213 4.537 4.350 -0.044 0.000 0.302 147 T C 0.045 174.733 174.700 -0.019 0.000 1.045 147 T CA -0.307 61.764 62.100 -0.050 0.000 1.114 147 T CB 0.702 69.441 68.868 -0.216 0.000 0.965 147 T HN 0.247 nan 8.240 nan 0.000 0.540 148 H N 2.000 120.922 119.070 -0.246 0.000 2.504 148 H HA 0.473 5.003 4.556 -0.044 0.000 0.322 148 H C 0.038 174.900 175.328 -0.777 0.000 1.055 148 H CA -0.803 54.938 56.048 -0.511 0.000 1.231 148 H CB 1.023 30.594 29.762 -0.318 0.000 1.417 148 H HN 0.481 nan 8.280 nan 0.000 0.472 149 M N 3.867 122.834 119.600 -1.055 0.000 2.268 149 M HA 0.367 4.821 4.480 -0.044 0.000 0.344 149 M C -1.136 174.539 176.300 -1.042 0.000 1.106 149 M CA -0.429 54.328 55.300 -0.906 0.000 1.010 149 M CB 1.049 33.013 32.600 -1.062 0.000 1.649 149 M HN 0.407 nan 8.290 nan 0.000 0.443 150 F N 3.172 122.981 119.950 -0.236 0.000 2.563 150 F HA 0.594 5.094 4.527 -0.045 0.000 0.316 150 F C -2.008 173.731 175.800 -0.102 0.000 1.076 150 F CA -2.162 55.750 58.000 -0.146 0.000 0.921 150 F CB 1.450 40.398 39.000 -0.087 0.000 1.209 150 F HN 0.343 nan 8.300 nan 0.000 0.462 151 P HA 0.040 nan 4.420 nan 0.000 0.269 151 P C -0.916 176.441 177.300 0.095 0.000 1.209 151 P CA 0.304 63.433 63.100 0.049 0.000 0.776 151 P CB 0.744 32.466 31.700 0.037 0.000 0.876 152 H N 0.885 119.911 119.070 -0.073 0.000 2.514 152 H HA 0.456 4.985 4.556 -0.045 0.000 0.226 152 H C 0.446 175.746 175.328 -0.047 0.000 1.421 152 H CA 0.647 56.660 56.048 -0.059 0.000 1.394 152 H CB -0.396 29.323 29.762 -0.072 0.000 1.701 152 H HN 0.839 nan 8.280 nan 0.000 0.515 153 G N 2.372 111.094 108.800 -0.131 0.000 2.782 153 G HA2 -0.239 3.694 3.960 -0.044 0.000 0.228 153 G HA3 -0.239 3.694 3.960 -0.044 0.000 0.228 153 G C -1.685 173.212 174.900 -0.007 0.000 1.372 153 G CA -0.382 44.670 45.100 -0.080 0.000 0.862 153 G HN 0.388 nan 8.290 nan 0.000 0.547 154 P HA 0.075 nan 4.420 nan 0.000 0.237 154 P C 0.643 178.016 177.300 0.122 0.000 1.178 154 P CA 1.025 64.159 63.100 0.058 0.000 0.766 154 P CB 0.117 31.848 31.700 0.052 0.000 0.876 155 N N -0.890 117.899 118.700 0.150 0.000 2.184 155 N HA 0.314 5.028 4.740 -0.044 0.000 0.234 155 N C -0.037 175.668 175.510 0.325 0.000 1.282 155 N CA 0.063 53.283 53.050 0.283 0.000 0.877 155 N CB 1.794 40.439 38.487 0.263 0.000 1.184 155 N HN 0.069 nan 8.380 nan 0.000 0.510 156 A N 0.192 123.068 122.820 0.093 0.000 2.606 156 A HA 0.723 5.016 4.320 -0.044 0.000 0.293 156 A C -0.685 176.653 177.584 -0.410 0.000 1.082 156 A CA -0.602 51.363 52.037 -0.121 0.000 0.685 156 A CB 1.264 20.318 19.000 0.089 0.000 1.284 156 A HN -0.070 nan 8.150 nan 0.000 0.408 157 V N -1.389 118.152 119.914 -0.621 0.000 3.046 157 V HA 0.921 5.014 4.120 -0.044 0.000 0.316 157 V C -0.298 175.662 176.094 -0.223 0.000 1.104 157 V CA -0.999 61.069 62.300 -0.387 0.000 1.006 157 V CB 1.809 33.328 31.823 -0.505 0.000 1.058 157 V HN 1.147 nan 8.190 nan 0.000 0.440 158 R N 1.346 121.777 120.500 -0.116 0.000 2.534 158 R HA 0.542 4.856 4.340 -0.044 0.000 0.301 158 R C -0.990 175.297 176.300 -0.022 0.000 0.961 158 R CA -0.509 55.518 56.100 -0.121 0.000 0.871 158 R CB 2.009 32.229 30.300 -0.133 0.000 1.170 158 R HN 0.990 nan 8.270 nan 0.000 0.446 159 Q N 5.193 124.987 119.800 -0.010 0.000 2.348 159 Q HA 0.379 4.693 4.340 -0.044 0.000 0.265 159 Q C -1.481 174.617 176.000 0.163 0.000 0.998 159 Q CA -0.609 55.228 55.803 0.056 0.000 0.831 159 Q CB 1.305 30.131 28.738 0.146 0.000 1.251 159 Q HN 0.571 nan 8.270 nan 0.000 0.456 160 L N 2.825 124.115 121.223 0.111 0.000 2.329 160 L HA 0.935 5.249 4.340 -0.044 0.000 0.279 160 L C -0.657 176.146 176.870 -0.111 0.000 1.014 160 L CA -0.639 54.231 54.840 0.050 0.000 0.814 160 L CB 1.922 43.992 42.059 0.020 0.000 1.257 160 L HN 0.766 nan 8.230 nan 0.000 0.424 161 A N 2.458 125.144 122.820 -0.224 0.000 2.606 161 A HA 0.783 5.076 4.320 -0.044 0.000 0.293 161 A C -1.654 175.558 177.584 -0.620 0.000 1.082 161 A CA -0.462 51.304 52.037 -0.451 0.000 0.685 161 A CB 1.166 19.825 19.000 -0.569 0.000 1.284 161 A HN 0.485 nan 8.150 nan 0.000 0.408 162 F N 1.510 121.353 119.950 -0.179 0.000 2.347 162 F HA 0.481 4.982 4.527 -0.043 0.000 0.366 162 F C 0.365 176.031 175.800 -0.223 0.000 1.107 162 F CA -0.413 57.451 58.000 -0.226 0.000 1.058 162 F CB 1.342 40.213 39.000 -0.215 0.000 1.236 162 F HN 0.499 nan 8.300 nan 0.000 0.456 163 I N 1.104 121.621 120.570 -0.088 0.000 2.307 163 I HA 0.830 4.973 4.170 -0.044 0.000 0.289 163 I C 0.078 176.067 176.117 -0.213 0.000 1.021 163 I CA -0.417 60.765 61.300 -0.198 0.000 1.224 163 I CB 1.068 38.963 38.000 -0.176 0.000 1.376 163 I HN 0.555 nan 8.210 nan 0.000 0.470 164 G N 5.743 114.342 108.800 -0.335 0.000 2.420 164 G HA2 0.739 4.672 3.960 -0.044 0.000 0.331 164 G HA3 0.739 4.672 3.960 -0.044 0.000 0.331 164 G C -1.427 173.168 174.900 -0.508 0.000 1.168 164 G CA -0.588 44.382 45.100 -0.217 0.000 0.936 164 G HN 0.548 nan 8.290 nan 0.000 0.479 165 F N 0.580 120.611 119.950 0.135 0.000 2.539 165 F HA 0.397 4.897 4.527 -0.045 0.000 0.318 165 F C 0.832 176.679 175.800 0.077 0.000 1.135 165 F CA -0.890 57.175 58.000 0.108 0.000 0.915 165 F CB 2.375 41.450 39.000 0.125 0.000 1.176 165 F HN 0.560 nan 8.300 nan 0.000 0.440 166 T N -1.069 113.605 114.554 0.200 0.000 2.913 166 T HA 0.528 4.851 4.350 -0.044 0.000 0.297 166 T C 0.232 175.009 174.700 0.130 0.000 1.029 166 T CA -0.541 61.637 62.100 0.130 0.000 1.104 166 T CB 1.287 70.204 68.868 0.082 0.000 0.964 166 T HN 0.694 nan 8.240 nan 0.000 0.532 167 T N -0.890 113.721 114.554 0.094 0.000 2.944 167 T HA 0.655 4.979 4.350 -0.044 0.000 0.284 167 T C 1.671 176.401 174.700 0.051 0.000 1.010 167 T CA -0.546 61.596 62.100 0.070 0.000 1.025 167 T CB 1.133 70.037 68.868 0.060 0.000 1.079 167 T HN 0.818 nan 8.240 nan 0.000 0.516 168 A N 0.683 123.526 122.820 0.039 0.000 1.940 168 A HA -0.045 4.248 4.320 -0.044 0.000 0.219 168 A C 1.683 179.283 177.584 0.027 0.000 1.176 168 A CA 1.466 53.521 52.037 0.030 0.000 0.631 168 A CB -0.901 18.113 19.000 0.023 0.000 0.814 168 A HN 0.867 nan 8.150 nan 0.000 0.446 169 D N -0.789 119.628 120.400 0.027 0.000 2.344 169 D HA 0.291 4.904 4.640 -0.044 0.000 0.242 169 D C 1.257 177.573 176.300 0.026 0.000 1.159 169 D CA 0.960 54.974 54.000 0.024 0.000 0.859 169 D CB -0.371 40.442 40.800 0.022 0.000 0.925 169 D HN 0.597 nan 8.370 nan 0.000 0.510 170 G N 0.249 109.067 108.800 0.030 0.000 2.153 170 G HA2 -0.223 3.711 3.960 -0.044 0.000 0.252 170 G HA3 -0.223 3.711 3.960 -0.044 0.000 0.252 170 G C 0.797 175.717 174.900 0.034 0.000 0.994 170 G CA 0.158 45.276 45.100 0.030 0.000 0.698 170 G HN 0.584 nan 8.290 nan 0.000 0.521 171 G N -1.198 107.627 108.800 0.043 0.000 2.525 171 G HA2 0.695 4.629 3.960 -0.044 0.000 0.287 171 G HA3 0.695 4.629 3.960 -0.044 0.000 0.287 171 G C -0.296 174.644 174.900 0.067 0.000 1.350 171 G CA -0.860 44.270 45.100 0.049 0.000 1.039 171 G HN 0.769 nan 8.290 nan 0.000 0.513 172 L N -0.197 121.073 121.223 0.080 0.000 2.438 172 L HA 0.388 4.702 4.340 -0.044 0.000 0.270 172 L C -0.740 176.222 176.870 0.153 0.000 0.972 172 L CA -0.818 54.088 54.840 0.110 0.000 0.831 172 L CB 2.411 44.517 42.059 0.078 0.000 1.273 172 L HN 0.453 nan 8.230 nan 0.000 0.405 173 M N 4.727 124.466 119.600 0.231 0.000 2.088 173 M HA 0.491 4.945 4.480 -0.044 0.000 0.346 173 M C -0.825 175.742 176.300 0.447 0.000 1.111 173 M CA -0.348 55.136 55.300 0.307 0.000 1.017 173 M CB 1.213 33.972 32.600 0.266 0.000 1.568 173 M HN 0.530 nan 8.290 nan 0.000 0.445 174 M N 4.778 124.613 119.600 0.390 0.000 2.180 174 M HA 0.718 5.172 4.480 -0.044 0.000 0.350 174 M C -0.379 176.148 176.300 0.379 0.000 1.125 174 M CA -0.029 55.463 55.300 0.321 0.000 1.031 174 M CB 1.324 34.019 32.600 0.159 0.000 1.623 174 M HN 0.780 nan 8.290 nan 0.000 0.451 175 G N 3.111 112.035 108.800 0.206 0.000 2.372 175 G HA2 0.494 4.428 3.960 -0.044 0.000 0.323 175 G HA3 0.494 4.428 3.960 -0.044 0.000 0.323 175 G C -1.453 173.379 174.900 -0.114 0.000 1.152 175 G CA -0.473 44.485 45.100 -0.236 0.000 0.906 175 G HN 0.792 nan 8.290 nan 0.000 0.460 176 H N 1.367 120.366 119.070 -0.117 0.000 2.705 176 H HA 0.313 4.842 4.556 -0.045 0.000 0.291 176 H C -0.884 174.392 175.328 -0.086 0.000 1.085 176 H CA -0.460 55.563 56.048 -0.042 0.000 1.357 176 H CB 0.941 30.701 29.762 -0.003 0.000 1.419 176 H HN 0.396 nan 8.280 nan 0.000 0.462 177 F N 3.213 123.038 119.950 -0.209 0.000 2.415 177 F HA 0.380 4.884 4.527 -0.038 0.000 0.348 177 F C -0.780 174.902 175.800 -0.197 0.000 1.119 177 F CA -0.793 57.069 58.000 -0.230 0.000 1.069 177 F CB 1.046 39.882 39.000 -0.273 0.000 1.124 177 F HN 0.408 nan 8.300 nan 0.000 0.472 178 D N 4.159 124.334 120.400 -0.375 0.000 2.736 178 D HA 0.298 4.912 4.640 -0.044 0.000 0.243 178 D C -1.738 174.292 176.300 -0.449 0.000 1.304 178 D CA -0.037 53.800 54.000 -0.273 0.000 0.934 178 D CB 1.947 42.645 40.800 -0.170 0.000 1.382 178 D HN 0.488 nan 8.370 nan 0.000 0.571 179 S N 2.828 118.312 115.700 -0.360 0.000 2.619 179 S HA 0.575 5.019 4.470 -0.044 0.000 0.280 179 S C -1.296 173.174 174.600 -0.218 0.000 1.150 179 S CA -0.746 57.233 58.200 -0.369 0.000 0.978 179 S CB 0.725 63.640 63.200 -0.474 0.000 1.041 179 S HN 0.206 nan 8.310 nan 0.000 0.485 180 K N 3.685 123.961 120.400 -0.206 0.000 2.265 180 K HA 0.536 4.829 4.320 -0.044 0.000 0.267 180 K C -0.525 176.031 176.600 -0.073 0.000 0.994 180 K CA -0.040 56.136 56.287 -0.184 0.000 0.860 180 K CB 1.266 33.642 32.500 -0.206 0.000 1.099 180 K HN 0.613 nan 8.250 nan 0.000 0.448 181 M N 2.285 121.866 119.600 -0.031 0.000 2.180 181 M HA 0.365 4.818 4.480 -0.044 0.000 0.350 181 M C -0.577 175.871 176.300 0.247 0.000 1.125 181 M CA -0.471 54.910 55.300 0.136 0.000 1.031 181 M CB 1.641 34.374 32.600 0.223 0.000 1.623 181 M HN 0.426 nan 8.290 nan 0.000 0.451 182 T N 2.627 117.366 114.554 0.308 0.000 2.861 182 T HA 0.454 4.778 4.350 -0.044 0.000 0.287 182 T C -0.874 174.044 174.700 0.364 0.000 1.003 182 T CA -0.509 61.793 62.100 0.337 0.000 0.977 182 T CB 1.372 70.350 68.868 0.183 0.000 0.996 182 T HN 0.417 nan 8.240 nan 0.000 0.448 183 F N 3.155 123.245 119.950 0.233 0.000 2.495 183 F HA 0.349 4.851 4.527 -0.041 0.000 0.365 183 F C 0.887 176.685 175.800 -0.003 0.000 1.090 183 F CA -1.117 56.885 58.000 0.003 0.000 1.235 183 F CB 0.591 39.584 39.000 -0.011 0.000 1.119 183 F HN 0.459 nan 8.300 nan 0.000 0.562 184 N N 3.426 121.845 118.700 -0.469 0.000 2.378 184 N HA 0.243 4.956 4.740 -0.044 0.000 0.243 184 N C -0.089 174.968 175.510 -0.754 0.000 1.137 184 N CA 0.121 52.886 53.050 -0.475 0.000 0.862 184 N CB 0.015 38.362 38.487 -0.234 0.000 1.116 184 N HN 0.762 nan 8.380 nan 0.000 0.499 185 G N -2.006 105.854 108.800 -1.567 0.000 2.788 185 G HA2 0.356 4.290 3.960 -0.044 0.000 0.293 185 G HA3 0.356 4.290 3.960 -0.044 0.000 0.293 185 G C 0.474 175.059 174.900 -0.525 0.000 1.305 185 G CA -0.400 44.059 45.100 -1.069 0.000 1.005 185 G HN 0.183 nan 8.290 nan 0.000 0.496 186 S N -1.184 114.424 115.700 -0.153 0.000 2.502 186 S HA 0.163 4.607 4.470 -0.044 0.000 0.215 186 S C 0.968 175.644 174.600 0.127 0.000 1.009 186 S CA -0.372 57.831 58.200 0.004 0.000 0.908 186 S CB 0.048 63.240 63.200 -0.013 0.000 0.801 186 S HN 0.514 nan 8.310 nan 0.000 0.505 187 R N 1.907 122.536 120.500 0.215 0.000 2.698 187 R HA 0.425 4.739 4.340 -0.044 0.000 0.266 187 R C 0.284 176.715 176.300 0.219 0.000 1.026 187 R CA 0.387 56.614 56.100 0.211 0.000 1.102 187 R CB 0.075 30.512 30.300 0.229 0.000 0.978 187 R HN 0.402 nan 8.270 nan 0.000 0.436 188 A N 3.996 126.878 122.820 0.103 0.000 2.450 188 A HA 0.334 4.627 4.320 -0.044 0.000 0.255 188 A C 0.366 177.935 177.584 -0.025 0.000 1.096 188 A CA -0.323 51.749 52.037 0.059 0.000 0.778 188 A CB -0.253 18.770 19.000 0.038 0.000 1.031 188 A HN 0.757 nan 8.150 nan 0.000 0.494 189 I N -0.881 119.642 120.570 -0.079 0.000 2.892 189 I HA 0.602 4.746 4.170 -0.044 0.000 0.306 189 I C -0.104 175.981 176.117 -0.053 0.000 1.078 189 I CA -0.927 60.271 61.300 -0.170 0.000 1.032 189 I CB 1.920 39.630 38.000 -0.484 0.000 1.229 189 I HN 0.655 nan 8.210 nan 0.000 0.435 190 E N 4.122 124.295 120.200 -0.044 0.000 2.257 190 E HA 0.243 4.567 4.350 -0.044 0.000 0.278 190 E C -0.897 175.747 176.600 0.074 0.000 1.049 190 E CA -0.597 55.809 56.400 0.011 0.000 0.876 190 E CB 0.726 30.427 29.700 0.002 0.000 1.035 190 E HN 0.410 nan 8.360 nan 0.000 0.419 191 I N 7.588 128.202 120.570 0.073 0.000 2.325 191 I HA 0.227 4.370 4.170 -0.044 0.000 0.291 191 I C -1.816 174.334 176.117 0.055 0.000 1.019 191 I CA -2.550 58.796 61.300 0.077 0.000 1.302 191 I CB 0.414 38.431 38.000 0.030 0.000 1.401 191 I HN 0.450 nan 8.210 nan 0.000 0.485 192 P HA 0.163 nan 4.420 nan 0.000 0.274 192 P C 0.221 177.563 177.300 0.069 0.000 1.231 192 P CA -0.133 63.002 63.100 0.057 0.000 0.790 192 P CB 0.900 32.637 31.700 0.062 0.000 0.951 193 G N 2.250 111.080 108.800 0.051 0.000 2.684 193 G HA2 0.265 4.199 3.960 -0.044 0.000 0.255 193 G HA3 0.265 4.199 3.960 -0.044 0.000 0.255 193 G C -2.431 172.509 174.900 0.065 0.000 1.219 193 G CA -1.124 44.005 45.100 0.050 0.000 0.901 193 G HN 0.359 nan 8.290 nan 0.000 0.548 194 P HA 0.049 nan 4.420 nan 0.000 0.261 194 P C -0.166 176.944 177.300 -0.316 0.000 1.173 194 P CA 0.904 63.880 63.100 -0.207 0.000 0.760 194 P CB 0.303 31.957 31.700 -0.077 0.000 0.783 195 H N 0.891 119.506 119.070 -0.759 0.000 3.054 195 H HA 0.515 5.044 4.556 -0.044 0.000 0.271 195 H C -1.457 173.075 175.328 -1.328 0.000 1.551 195 H CA -0.727 54.815 56.048 -0.845 0.000 1.196 195 H CB 0.360 29.870 29.762 -0.421 0.000 1.867 195 H HN 0.176 nan 8.280 nan 0.000 0.637 196 F N -0.404 119.189 119.950 -0.594 0.000 2.599 196 F HA 0.547 5.047 4.527 -0.044 0.000 0.311 196 F C -0.492 174.961 175.800 -0.578 0.000 1.076 196 F CA -1.045 56.509 58.000 -0.742 0.000 0.937 196 F CB 2.567 41.002 39.000 -0.943 0.000 1.282 196 F HN 0.266 nan 8.300 nan 0.000 0.460 197 V N 1.342 121.091 119.914 -0.275 0.000 2.407 197 V HA 0.369 4.463 4.120 -0.044 0.000 0.291 197 V C -0.390 175.554 176.094 -0.251 0.000 1.018 197 V CA -0.763 61.389 62.300 -0.246 0.000 0.842 197 V CB 1.559 33.289 31.823 -0.155 0.000 0.996 197 V HN 0.820 nan 8.190 nan 0.000 0.426 198 T N 6.846 121.172 114.554 -0.379 0.000 2.851 198 T HA 0.581 4.904 4.350 -0.044 0.000 0.298 198 T C -0.122 174.347 174.700 -0.385 0.000 0.977 198 T CA 0.237 62.076 62.100 -0.435 0.000 1.126 198 T CB 0.294 68.712 68.868 -0.750 0.000 0.916 198 T HN 0.420 nan 8.240 nan 0.000 0.529 199 I N 4.192 124.626 120.570 -0.226 0.000 2.478 199 I HA 0.456 4.599 4.170 -0.044 0.000 0.287 199 I C -0.763 175.293 176.117 -0.103 0.000 1.042 199 I CA -0.786 60.427 61.300 -0.145 0.000 1.067 199 I CB 1.736 39.655 38.000 -0.135 0.000 1.233 199 I HN 0.480 nan 8.210 nan 0.000 0.431 200 I N 5.237 125.771 120.570 -0.060 0.000 2.447 200 I HA 0.440 4.583 4.170 -0.044 0.000 0.287 200 I C -0.476 175.619 176.117 -0.036 0.000 1.023 200 I CA -0.245 61.032 61.300 -0.037 0.000 1.083 200 I CB 2.203 40.202 38.000 -0.001 0.000 1.245 200 I HN 0.446 nan 8.210 nan 0.000 0.434 201 T N 4.772 119.307 114.554 -0.032 0.000 2.876 201 T HA 0.565 4.889 4.350 -0.044 0.000 0.289 201 T C -0.772 173.924 174.700 -0.007 0.000 1.014 201 T CA -0.935 61.151 62.100 -0.024 0.000 0.986 201 T CB 2.270 71.142 68.868 0.005 0.000 1.021 201 T HN 0.512 nan 8.240 nan 0.000 0.458 202 K N 1.906 122.298 120.400 -0.014 0.000 2.535 202 K HA 0.405 4.699 4.320 -0.044 0.000 0.250 202 K C -1.311 175.284 176.600 -0.009 0.000 0.948 202 K CA -0.517 55.769 56.287 -0.003 0.000 0.796 202 K CB 1.715 34.208 32.500 -0.012 0.000 1.216 202 K HN 0.518 nan 8.250 nan 0.000 0.432 203 Q N 3.822 123.627 119.800 0.008 0.000 2.312 203 Q HA 0.412 4.726 4.340 -0.044 0.000 0.263 203 Q C -1.261 174.718 176.000 -0.036 0.000 0.995 203 Q CA -0.746 55.049 55.803 -0.012 0.000 0.853 203 Q CB 2.042 30.796 28.738 0.028 0.000 1.300 203 Q HN 0.615 nan 8.270 nan 0.000 0.448 204 M N 2.888 122.445 119.600 -0.071 0.000 2.190 204 M HA 0.421 4.874 4.480 -0.044 0.000 0.312 204 M C -1.022 175.209 176.300 -0.115 0.000 0.990 204 M CA -0.848 54.411 55.300 -0.067 0.000 0.927 204 M CB 1.265 33.838 32.600 -0.045 0.000 1.571 204 M HN 0.423 nan 8.290 nan 0.000 0.427 205 R N 3.098 123.534 120.500 -0.107 0.000 2.489 205 R HA 0.182 4.496 4.340 -0.044 0.000 0.287 205 R C -1.040 175.209 176.300 -0.084 0.000 1.053 205 R CA 0.606 56.629 56.100 -0.129 0.000 1.036 205 R CB 0.205 30.450 30.300 -0.091 0.000 0.966 205 R HN 0.620 nan 8.270 nan 0.000 0.432 206 D N 0.820 121.170 120.400 -0.083 0.000 2.326 206 D HA 0.184 4.798 4.640 -0.044 0.000 0.248 206 D C -0.544 175.728 176.300 -0.047 0.000 1.001 206 D CA -0.244 53.732 54.000 -0.040 0.000 0.961 206 D CB 1.440 42.242 40.800 0.003 0.000 1.183 206 D HN 0.628 nan 8.370 nan 0.000 0.502 207 T N -0.270 114.240 114.554 -0.073 0.000 2.736 207 T HA 0.250 4.573 4.350 -0.044 0.000 0.275 207 T C 0.340 174.928 174.700 -0.187 0.000 0.962 207 T CA -0.268 61.769 62.100 -0.106 0.000 1.214 207 T CB -0.219 68.584 68.868 -0.109 0.000 0.904 207 T HN 0.097 nan 8.240 nan 0.000 0.529 208 S N 2.268 117.907 115.700 -0.101 0.000 2.767 208 S HA 0.656 5.099 4.470 -0.044 0.000 0.300 208 S C 0.308 174.880 174.600 -0.046 0.000 1.123 208 S CA -0.826 57.343 58.200 -0.052 0.000 0.992 208 S CB 1.985 65.233 63.200 0.080 0.000 1.138 208 S HN 0.918 nan 8.310 nan 0.000 0.550 209 D N -0.899 119.509 120.400 0.013 0.000 2.429 209 D HA 0.166 4.780 4.640 -0.044 0.000 0.108 209 D C 0.780 177.110 176.300 0.051 0.000 1.418 209 D CA -0.103 53.905 54.000 0.013 0.000 1.442 209 D CB -0.148 40.647 40.800 -0.009 0.000 2.234 209 D HN 0.228 nan 8.370 nan 0.000 0.196 210 K N 0.416 120.856 120.400 0.068 0.000 2.186 210 K HA 0.167 4.461 4.320 -0.044 0.000 0.202 210 K C 0.526 177.192 176.600 0.111 0.000 1.052 210 K CA 0.576 56.910 56.287 0.078 0.000 0.965 210 K CB 0.532 33.074 32.500 0.070 0.000 0.746 210 K HN 0.153 nan 8.250 nan 0.000 0.457 211 R N 1.454 122.056 120.500 0.171 0.000 2.562 211 R HA 0.203 4.516 4.340 -0.044 0.000 0.298 211 R C -0.966 175.495 176.300 0.268 0.000 0.961 211 R CA -0.786 55.427 56.100 0.187 0.000 0.881 211 R CB 1.355 31.747 30.300 0.153 0.000 1.159 211 R HN -0.059 nan 8.270 nan 0.000 0.450 212 D N 2.472 123.005 120.400 0.222 0.000 2.487 212 D HA -0.000 4.613 4.640 -0.044 0.000 0.243 212 D C -0.254 176.084 176.300 0.064 0.000 1.154 212 D CA 0.809 54.944 54.000 0.226 0.000 0.876 212 D CB 0.453 41.531 40.800 0.463 0.000 1.161 212 D HN 0.325 nan 8.370 nan 0.000 0.478 213 H N 0.934 119.943 119.070 -0.101 0.000 2.539 213 H HA 0.449 4.980 4.556 -0.042 0.000 0.332 213 H C -0.673 174.452 175.328 -0.339 0.000 1.031 213 H CA -0.738 55.213 56.048 -0.162 0.000 1.206 213 H CB 1.503 31.218 29.762 -0.078 0.000 1.446 213 H HN 0.042 nan 8.280 nan 0.000 0.496 214 V N 2.995 122.649 119.914 -0.434 0.000 2.656 214 V HA 0.156 4.250 4.120 -0.044 0.000 0.307 214 V C -0.199 175.742 176.094 -0.255 0.000 1.051 214 V CA -0.663 61.321 62.300 -0.528 0.000 0.893 214 V CB 2.482 33.584 31.823 -1.201 0.000 0.999 214 V HN 0.839 nan 8.190 nan 0.000 0.426 215 C N 4.433 123.640 119.300 -0.156 0.000 2.411 215 C HA 0.768 5.202 4.460 -0.044 0.000 0.330 215 C C -0.377 174.535 174.990 -0.131 0.000 1.224 215 C CA -0.170 58.780 59.018 -0.114 0.000 1.770 215 C CB 1.086 28.814 27.740 -0.020 0.000 2.297 215 C HN 1.002 nan 8.230 nan 0.000 0.507 216 Q N 3.930 123.643 119.800 -0.146 0.000 2.305 216 Q HA 0.495 4.809 4.340 -0.044 0.000 0.271 216 Q C -1.044 174.872 176.000 -0.141 0.000 1.046 216 Q CA -0.509 55.234 55.803 -0.101 0.000 0.798 216 Q CB 1.514 30.227 28.738 -0.042 0.000 1.286 216 Q HN 0.875 nan 8.270 nan 0.000 0.435 217 R N 2.347 122.772 120.500 -0.125 0.000 2.532 217 R HA 0.417 4.731 4.340 -0.044 0.000 0.295 217 R C -1.336 174.848 176.300 -0.195 0.000 0.968 217 R CA -0.268 55.733 56.100 -0.165 0.000 0.916 217 R CB 1.556 31.799 30.300 -0.096 0.000 1.124 217 R HN 0.716 nan 8.270 nan 0.000 0.463 218 E N 3.423 123.421 120.200 -0.337 0.000 2.263 218 E HA 0.272 4.596 4.350 -0.044 0.000 0.268 218 E C -1.685 174.811 176.600 -0.174 0.000 0.884 218 E CA -0.817 55.416 56.400 -0.278 0.000 0.766 218 E CB 2.112 31.575 29.700 -0.395 0.000 1.196 218 E HN 0.337 nan 8.360 nan 0.000 0.416 219 V N 2.956 122.856 119.914 -0.024 0.000 2.370 219 V HA 0.773 4.867 4.120 -0.044 0.000 0.279 219 V C -0.289 175.875 176.094 0.117 0.000 1.029 219 V CA -0.288 62.071 62.300 0.098 0.000 0.870 219 V CB 1.007 32.904 31.823 0.123 0.000 0.984 219 V HN 0.748 nan 8.190 nan 0.000 0.451 220 A N 5.778 128.720 122.820 0.203 0.000 2.408 220 A HA 0.925 5.219 4.320 -0.044 0.000 0.295 220 A C -1.327 176.364 177.584 0.179 0.000 1.040 220 A CA -0.548 51.551 52.037 0.105 0.000 0.707 220 A CB 1.436 20.523 19.000 0.145 0.000 1.235 220 A HN 1.179 nan 8.150 nan 0.000 0.418 221 Y N -0.663 119.655 120.300 0.030 0.000 2.552 221 Y HA 0.797 5.321 4.550 -0.043 0.000 0.337 221 Y C -0.208 175.628 175.900 -0.107 0.000 1.094 221 Y CA -0.967 57.116 58.100 -0.029 0.000 1.028 221 Y CB 0.910 39.364 38.460 -0.011 0.000 1.321 221 Y HN 1.027 nan 8.280 nan 0.000 0.456 222 A N 2.478 125.155 122.820 -0.239 0.000 2.316 222 A HA 0.784 5.078 4.320 -0.044 0.000 0.284 222 A C -0.949 176.583 177.584 -0.087 0.000 1.115 222 A CA -0.112 51.654 52.037 -0.452 0.000 0.812 222 A CB -0.144 17.970 19.000 -1.477 0.000 1.064 222 A HN 1.162 nan 8.150 nan 0.000 0.489 223 H N -1.102 117.924 119.070 -0.073 0.000 3.037 223 H HA 0.716 5.246 4.556 -0.043 0.000 0.355 223 H C 0.010 175.404 175.328 0.110 0.000 1.263 223 H CA -0.193 55.868 56.048 0.021 0.000 1.129 223 H CB 0.724 30.534 29.762 0.080 0.000 1.861 223 H HN 0.542 nan 8.280 nan 0.000 0.546 224 S N 0.807 116.603 115.700 0.160 0.000 2.301 224 S HA 0.730 5.174 4.470 -0.044 0.000 0.245 224 S C -0.325 174.501 174.600 0.376 0.000 1.191 224 S CA -0.217 58.108 58.200 0.208 0.000 1.032 224 S CB 0.606 63.872 63.200 0.110 0.000 1.104 224 S HN 0.612 nan 8.310 nan 0.000 0.453 225 V N 1.838 121.908 119.914 0.259 0.000 2.971 225 V HA 0.353 4.446 4.120 -0.044 0.000 0.281 225 V C -2.836 173.334 176.094 0.127 0.000 1.470 225 V CA -1.370 61.048 62.300 0.197 0.000 0.966 225 V CB 1.892 33.862 31.823 0.245 0.000 1.156 225 V HN 0.713 nan 8.190 nan 0.000 0.441 226 P HA 0.308 nan 4.420 nan 0.000 0.269 226 P C -0.818 176.522 177.300 0.066 0.000 1.211 226 P CA -0.003 63.132 63.100 0.058 0.000 0.781 226 P CB 0.407 32.129 31.700 0.036 0.000 0.877 227 R N 0.763 121.294 120.500 0.052 0.000 2.854 227 R HA 0.633 4.947 4.340 -0.044 0.000 0.271 227 R C -0.331 175.991 176.300 0.036 0.000 0.996 227 R CA -0.970 55.160 56.100 0.049 0.000 0.961 227 R CB 1.331 31.658 30.300 0.046 0.000 1.182 227 R HN 0.371 nan 8.270 nan 0.000 0.479 228 I N 1.480 122.071 120.570 0.034 0.000 2.353 228 I HA 0.252 4.396 4.170 -0.044 0.000 0.293 228 I C 0.464 176.595 176.117 0.024 0.000 0.992 228 I CA -0.027 61.288 61.300 0.026 0.000 1.268 228 I CB 1.593 39.608 38.000 0.025 0.000 1.387 228 I HN 0.742 nan 8.210 nan 0.000 0.478 229 T N 0.000 114.566 114.554 0.020 0.000 3.816 229 T HA 0.000 4.324 4.350 -0.044 0.000 0.228 229 T CA 0.000 62.110 62.100 0.017 0.000 1.349 229 T CB 0.000 68.878 68.868 0.017 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658