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 2zp0_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.315 61.300 0.024 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 V N 3.985 123.922 119.914 0.038 0.000 2.357 17 V HA 0.673 4.803 4.120 0.018 0.000 0.284 17 V C 0.956 177.064 176.094 0.023 0.000 1.018 17 V CA 0.535 62.852 62.300 0.027 0.000 0.841 17 V CB 1.244 33.085 31.823 0.031 0.000 0.991 17 V HN 1.166 nan 8.190 nan 0.000 0.437 18 G N 3.835 112.636 108.800 0.002 0.000 2.143 18 G HA2 -0.159 3.811 3.960 0.018 0.000 0.249 18 G HA3 -0.159 3.811 3.960 0.018 0.000 0.249 18 G C 0.505 175.398 174.900 -0.012 0.000 0.981 18 G CA 0.224 45.315 45.100 -0.015 0.000 0.665 18 G HN 1.244 nan 8.290 nan 0.000 0.528 19 G N -0.892 107.908 108.800 0.000 0.000 2.641 19 G HA2 0.712 4.682 3.960 0.018 0.000 0.239 19 G HA3 0.712 4.682 3.960 0.018 0.000 0.239 19 G C -0.068 174.823 174.900 -0.015 0.000 1.402 19 G CA -0.260 44.840 45.100 -0.000 0.000 1.046 19 G HN 0.473 nan 8.290 nan 0.000 0.565 20 K N -1.626 118.762 120.400 -0.021 0.000 2.495 20 K HA 0.500 4.830 4.320 0.018 0.000 0.268 20 K C -1.120 175.456 176.600 -0.040 0.000 1.008 20 K CA -0.839 55.433 56.287 -0.025 0.000 0.882 20 K CB 2.553 35.041 32.500 -0.019 0.000 1.443 20 K HN 0.215 nan 8.250 nan 0.000 0.447 21 V N 1.233 121.128 119.914 -0.032 0.000 2.637 21 V HA -0.026 4.105 4.120 0.018 0.000 0.296 21 V C 0.070 176.151 176.094 -0.022 0.000 1.046 21 V CA -0.418 61.859 62.300 -0.038 0.000 1.066 21 V CB 1.006 32.827 31.823 -0.004 0.000 0.968 21 V HN 0.786 nan 8.190 nan 0.000 0.483 22 c N 8.481 127.060 118.600 -0.035 0.000 2.373 22 c HA 0.403 4.984 4.570 0.018 0.000 0.354 22 c C -2.075 172.054 174.090 0.065 0.000 1.249 22 c CA -1.859 54.450 56.329 -0.033 0.000 1.784 22 c CB 0.043 42.492 42.510 -0.101 0.000 2.408 22 c HN 0.755 nan 8.230 nan 0.000 0.542 23 P HA 0.003 nan 4.420 nan 0.000 0.261 23 P C -0.528 176.709 177.300 -0.105 0.000 1.183 23 P CA 0.392 63.479 63.100 -0.023 0.000 0.761 23 P CB 0.348 32.014 31.700 -0.057 0.000 0.785 24 K N 3.145 123.357 120.400 -0.313 0.000 2.477 24 K HA 0.002 4.333 4.320 0.018 0.000 0.275 24 K C 1.263 177.748 176.600 -0.192 0.000 1.054 24 K CA 1.376 57.369 56.287 -0.490 0.000 1.135 24 K CB -0.797 31.279 32.500 -0.706 0.000 0.854 24 K HN 0.807 nan 8.250 nan 0.000 0.484 25 G N 3.643 112.361 108.800 -0.138 0.000 2.213 25 G HA2 -0.256 3.715 3.960 0.018 0.000 0.236 25 G HA3 -0.256 3.715 3.960 0.018 0.000 0.236 25 G C 0.504 175.203 174.900 -0.335 0.000 0.991 25 G CA 0.309 45.252 45.100 -0.262 0.000 0.629 25 G HN 0.752 nan 8.290 nan 0.000 0.517 26 E N -0.782 119.244 120.200 -0.289 0.000 2.465 26 E HA 0.304 4.665 4.350 0.018 0.000 0.191 26 E C 0.368 176.667 176.600 -0.501 0.000 1.053 26 E CA 0.377 56.567 56.400 -0.350 0.000 0.869 26 E CB 0.167 29.728 29.700 -0.233 0.000 0.977 26 E HN 0.413 nan 8.360 nan 0.000 0.483 27 c N 1.266 119.558 118.600 -0.514 0.000 3.158 27 c HA 0.177 4.758 4.570 0.018 0.000 0.228 27 c C -1.396 172.273 174.090 -0.702 0.000 2.110 27 c CA -0.953 54.986 56.329 -0.650 0.000 1.407 27 c CB 0.256 42.559 42.510 -0.344 0.000 2.635 27 c HN 0.313 nan 8.230 nan 0.000 0.509 28 P HA -0.126 nan 4.420 nan 0.000 0.223 28 P C 0.694 177.805 177.300 -0.315 0.000 1.144 28 P CA 1.573 64.352 63.100 -0.536 0.000 0.783 28 P CB -0.013 31.373 31.700 -0.524 0.000 0.771 29 W N -0.857 120.437 121.300 -0.009 0.000 3.278 29 W HA 0.438 5.111 4.660 0.022 0.000 0.308 29 W C 0.666 177.222 176.519 0.063 0.000 1.253 29 W CA -0.752 56.613 57.345 0.032 0.000 1.759 29 W CB -1.486 27.988 29.460 0.024 0.000 1.093 29 W HN -0.151 nan 8.180 nan 0.000 0.648 30 Q N 2.281 122.173 119.800 0.154 0.000 2.337 30 Q HA 0.320 4.670 4.340 0.018 0.000 0.270 30 Q C -0.669 175.487 176.000 0.259 0.000 1.002 30 Q CA 0.236 56.154 55.803 0.192 0.000 0.888 30 Q CB 1.023 29.778 28.738 0.028 0.000 1.222 30 Q HN 0.109 nan 8.270 nan 0.000 0.400 31 V N 4.827 124.919 119.914 0.296 0.000 2.769 31 V HA 0.491 4.621 4.120 0.018 0.000 0.312 31 V C -1.036 175.267 176.094 0.348 0.000 1.061 31 V CA -1.052 61.416 62.300 0.281 0.000 0.931 31 V CB 1.760 33.712 31.823 0.216 0.000 1.010 31 V HN 0.773 nan 8.190 nan 0.000 0.433 32 L N 5.081 126.429 121.223 0.209 0.000 2.305 32 L HA 0.604 4.955 4.340 0.018 0.000 0.284 32 L C -0.853 176.025 176.870 0.014 0.000 1.013 32 L CA -0.049 54.822 54.840 0.052 0.000 0.819 32 L CB 1.142 42.989 42.059 -0.354 0.000 1.227 32 L HN 0.540 nan 8.230 nan 0.000 0.417 33 L N 6.494 127.731 121.223 0.023 0.000 2.272 33 L HA 0.508 4.859 4.340 0.018 0.000 0.289 33 L C -0.767 176.075 176.870 -0.047 0.000 1.032 33 L CA -0.435 54.409 54.840 0.007 0.000 0.810 33 L CB 1.334 43.404 42.059 0.017 0.000 1.205 33 L HN 0.546 nan 8.230 nan 0.000 0.422 34 L N 4.356 125.554 121.223 -0.042 0.000 2.346 34 L HA 0.683 5.034 4.340 0.018 0.000 0.276 34 L C -0.240 176.601 176.870 -0.048 0.000 1.006 34 L CA -0.594 54.209 54.840 -0.061 0.000 0.817 34 L CB 2.314 44.334 42.059 -0.064 0.000 1.272 34 L HN 0.340 nan 8.230 nan 0.000 0.421 38 G N 0.590 109.365 108.800 -0.041 0.000 2.245 38 G HA2 -0.291 3.680 3.960 0.018 0.000 0.264 38 G HA3 -0.291 3.680 3.960 0.018 0.000 0.264 38 G C 0.366 175.235 174.900 -0.053 0.000 0.985 38 G CA 0.580 45.656 45.100 -0.041 0.000 0.625 38 G HN 0.754 nan 8.290 nan 0.000 0.536 39 A N -0.081 122.705 122.820 -0.058 0.000 2.316 39 A HA 0.719 5.050 4.320 0.018 0.000 0.284 39 A C 0.511 178.048 177.584 -0.079 0.000 1.115 39 A CA 0.517 52.515 52.037 -0.065 0.000 0.812 39 A CB 0.571 19.535 19.000 -0.060 0.000 1.064 39 A HN 0.661 nan 8.150 nan 0.000 0.489 40 Q N 0.169 119.918 119.800 -0.084 0.000 2.364 40 Q HA 0.316 4.666 4.340 0.018 0.000 0.267 40 Q C 0.012 175.963 176.000 -0.081 0.000 0.999 40 Q CA 0.110 55.856 55.803 -0.094 0.000 0.886 40 Q CB 0.621 29.305 28.738 -0.090 0.000 1.243 40 Q HN 0.754 nan 8.270 nan 0.000 0.415 41 L N 2.861 124.032 121.223 -0.087 0.000 2.678 41 L HA 0.413 4.764 4.340 0.018 0.000 0.187 41 L C -0.731 176.073 176.870 -0.110 0.000 1.073 41 L CA 0.442 55.212 54.840 -0.116 0.000 0.883 41 L CB 1.250 43.209 42.059 -0.167 0.000 1.501 41 L HN 0.772 nan 8.230 nan 0.000 0.488 42 c N -1.546 117.006 118.600 -0.081 0.000 3.272 42 c HA 0.767 5.348 4.570 0.018 0.000 0.363 42 c C 0.351 174.483 174.090 0.071 0.000 1.514 42 c CA -0.502 55.802 56.329 -0.042 0.000 1.185 42 c CB 0.960 43.368 42.510 -0.171 0.000 1.716 42 c HN 0.563 nan 8.230 nan 0.000 0.440 43 G N -0.600 108.269 108.800 0.115 0.000 2.613 43 G HA2 0.799 4.770 3.960 0.018 0.000 0.303 43 G HA3 0.799 4.770 3.960 0.018 0.000 0.303 43 G C -0.423 174.580 174.900 0.171 0.000 1.312 43 G CA 0.181 45.408 45.100 0.211 0.000 1.036 43 G HN 1.459 nan 8.290 nan 0.000 0.513 44 G N -2.303 106.623 108.800 0.210 0.000 2.559 44 G HA2 0.550 4.521 3.960 0.018 0.000 0.291 44 G HA3 0.550 4.521 3.960 0.018 0.000 0.291 44 G C -1.459 173.575 174.900 0.223 0.000 1.424 44 G CA -0.365 44.856 45.100 0.200 0.000 0.786 44 G HN 0.715 nan 8.290 nan 0.000 0.485 45 T N 0.758 115.444 114.554 0.220 0.000 2.890 45 T HA 0.452 4.813 4.350 0.018 0.000 0.295 45 T C -0.688 174.150 174.700 0.229 0.000 0.993 45 T CA -0.342 61.900 62.100 0.237 0.000 0.979 45 T CB 1.586 70.571 68.868 0.196 0.000 0.967 45 T HN 0.565 nan 8.240 nan 0.000 0.441 46 L N 5.246 126.624 121.223 0.258 0.000 2.331 46 L HA 0.520 4.870 4.340 0.018 0.000 0.278 46 L C 0.823 177.824 176.870 0.218 0.000 1.106 46 L CA 0.094 55.074 54.840 0.234 0.000 0.824 46 L CB 0.268 42.463 42.059 0.228 0.000 1.142 46 L HN 0.798 nan 8.230 nan 0.000 0.443 47 I N 0.443 121.135 120.570 0.204 0.000 4.327 47 I HA 0.489 4.669 4.170 0.018 0.000 0.331 47 I C -0.585 175.635 176.117 0.171 0.000 1.348 47 I CA -0.352 61.047 61.300 0.166 0.000 1.152 47 I CB 0.049 38.140 38.000 0.151 0.000 1.151 47 I HN 0.699 nan 8.210 nan 0.000 0.410 48 N N -0.985 117.836 118.700 0.203 0.000 3.322 48 N HA 0.043 4.794 4.740 0.018 0.000 0.233 48 N C 0.496 176.108 175.510 0.171 0.000 1.399 48 N CA -0.018 53.146 53.050 0.191 0.000 0.894 48 N CB 0.517 39.141 38.487 0.229 0.000 1.440 48 N HN -0.017 nan 8.380 nan 0.000 0.503 49 T N -1.921 112.709 114.554 0.126 0.000 2.918 49 T HA -0.109 4.251 4.350 0.018 0.000 0.271 49 T C 1.091 175.810 174.700 0.031 0.000 1.104 49 T CA 1.468 63.614 62.100 0.077 0.000 1.114 49 T CB -0.601 68.299 68.868 0.054 0.000 0.855 49 T HN 0.558 nan 8.240 nan 0.000 0.518 50 I N -2.604 117.984 120.570 0.029 0.000 4.139 50 I HA 0.356 4.537 4.170 0.018 0.000 0.320 50 I C -0.044 175.846 176.117 -0.378 0.000 1.290 50 I CA -0.557 60.622 61.300 -0.201 0.000 1.253 50 I CB 0.465 38.286 38.000 -0.298 0.000 1.122 50 I HN 0.191 nan 8.210 nan 0.000 0.421 51 W N 0.639 121.972 121.300 0.055 0.000 2.666 51 W HA 0.619 5.290 4.660 0.019 0.000 0.334 51 W C -0.804 175.765 176.519 0.082 0.000 1.051 51 W CA -0.747 56.633 57.345 0.059 0.000 1.224 51 W CB 1.390 30.877 29.460 0.046 0.000 1.405 51 W HN -0.470 nan 8.180 nan 0.000 0.513 52 V N 3.412 123.521 119.914 0.325 0.000 2.588 52 V HA 0.468 4.599 4.120 0.018 0.000 0.304 52 V C -0.586 175.661 176.094 0.255 0.000 1.042 52 V CA -1.135 61.315 62.300 0.251 0.000 0.877 52 V CB 1.720 33.660 31.823 0.195 0.000 0.996 52 V HN 0.306 nan 8.190 nan 0.000 0.425 53 V N 3.881 123.931 119.914 0.226 0.000 2.394 53 V HA 0.698 4.829 4.120 0.018 0.000 0.282 53 V C 0.250 176.460 176.094 0.194 0.000 1.031 53 V CA 0.279 62.702 62.300 0.205 0.000 0.881 53 V CB 1.592 33.528 31.823 0.188 0.000 0.982 53 V HN 0.975 nan 8.190 nan 0.000 0.451 54 S N 3.207 119.021 115.700 0.189 0.000 2.903 54 S HA 0.897 5.378 4.470 0.018 0.000 0.314 54 S C -0.499 174.177 174.600 0.126 0.000 1.177 54 S CA 0.080 58.382 58.200 0.170 0.000 0.859 54 S CB 1.757 65.083 63.200 0.210 0.000 1.265 54 S HN 1.046 nan 8.310 nan 0.000 0.584 55 A N 0.335 123.196 122.820 0.068 0.000 2.303 55 A HA 0.777 5.108 4.320 0.018 0.000 0.317 55 A C 0.999 178.570 177.584 -0.020 0.000 1.149 55 A CA 0.112 52.150 52.037 0.002 0.000 0.822 55 A CB 0.594 19.582 19.000 -0.021 0.000 1.131 55 A HN 1.240 nan 8.150 nan 0.000 0.493 56 A N 0.754 123.494 122.820 -0.134 0.000 1.929 56 A HA -0.073 4.257 4.320 0.018 0.000 0.216 56 A C 1.741 179.172 177.584 -0.254 0.000 1.176 56 A CA 1.532 53.405 52.037 -0.274 0.000 0.628 56 A CB -0.914 17.559 19.000 -0.878 0.000 0.816 56 A HN 1.081 nan 8.150 nan 0.000 0.444 57 H N -1.436 117.496 119.070 -0.229 0.000 2.561 57 H HA -0.057 4.510 4.556 0.018 0.000 0.278 57 H C 1.501 176.810 175.328 -0.032 0.000 1.014 57 H CA 1.294 57.367 56.048 0.041 0.000 1.211 57 H CB -0.844 28.995 29.762 0.127 0.000 1.365 57 H HN 0.392 nan 8.280 nan 0.000 0.594 58 c N 0.772 118.986 118.600 -0.644 0.000 2.449 58 c HA 0.099 4.680 4.570 0.018 0.000 0.283 58 c C 0.506 174.093 174.090 -0.838 0.000 1.453 58 c CA 0.023 55.868 56.329 -0.807 0.000 1.779 58 c CB -1.581 40.352 42.510 -0.961 0.000 1.779 58 c HN 0.296 nan 8.230 nan 0.000 0.546 59 F N 0.664 120.575 119.950 -0.066 0.000 2.507 59 F HA 0.329 4.867 4.527 0.017 0.000 0.327 59 F C 0.458 176.302 175.800 0.074 0.000 1.068 59 F CA -1.193 56.791 58.000 -0.027 0.000 0.965 59 F CB 0.182 39.256 39.000 0.124 0.000 1.192 59 F HN -0.090 nan 8.300 nan 0.000 0.476 60 N N 1.988 120.583 118.700 -0.175 0.000 2.998 60 N HA -0.247 4.503 4.740 0.018 0.000 0.310 60 N C 0.214 175.658 175.510 -0.110 0.000 1.111 60 N CA 0.598 53.604 53.050 -0.074 0.000 0.815 60 N CB -0.323 38.135 38.487 -0.049 0.000 0.986 60 N HN 0.731 nan 8.380 nan 0.000 0.616 61 W N 0.478 121.796 121.300 0.030 0.000 2.611 61 W HA 0.017 4.689 4.660 0.019 0.000 0.251 61 W C 1.760 178.285 176.519 0.010 0.000 1.265 61 W CA -0.095 57.269 57.345 0.031 0.000 1.295 61 W CB 0.174 29.642 29.460 0.013 0.000 1.129 61 W HN 0.245 nan 8.180 nan 0.000 0.630 62 R N 0.264 120.865 120.500 0.167 0.000 2.334 62 R HA 0.083 4.433 4.340 0.018 0.000 0.220 62 R C 0.165 176.490 176.300 0.042 0.000 0.917 62 R CA 0.430 56.583 56.100 0.088 0.000 1.073 62 R CB -0.495 29.840 30.300 0.060 0.000 1.056 62 R HN 0.193 nan 8.270 nan 0.000 0.506 63 N N 0.329 119.046 118.700 0.028 0.000 2.282 63 N HA 0.150 4.901 4.740 0.018 0.000 0.240 63 N C -0.309 175.201 175.510 0.001 0.000 1.182 63 N CA -0.047 53.004 53.050 0.002 0.000 0.874 63 N CB 0.896 39.371 38.487 -0.020 0.000 1.126 63 N HN 0.035 nan 8.380 nan 0.000 0.516 64 L N 1.315 122.558 121.223 0.033 0.000 2.290 64 L HA 0.393 4.743 4.340 0.018 0.000 0.284 64 L C -0.163 176.737 176.870 0.049 0.000 1.078 64 L CA -0.061 54.812 54.840 0.056 0.000 0.815 64 L CB 0.960 43.100 42.059 0.135 0.000 1.162 64 L HN -0.112 nan 8.230 nan 0.000 0.435 65 I N 2.854 123.443 120.570 0.033 0.000 2.509 65 I HA 0.530 4.710 4.170 0.018 0.000 0.293 65 I C -0.017 176.119 176.117 0.032 0.000 1.020 65 I CA -0.508 60.807 61.300 0.026 0.000 1.088 65 I CB 1.993 39.994 38.000 0.001 0.000 1.267 65 I HN 0.576 nan 8.210 nan 0.000 0.430 66 A N 6.665 129.509 122.820 0.041 0.000 2.304 66 A HA 0.747 5.078 4.320 0.018 0.000 0.314 66 A C -0.755 176.852 177.584 0.038 0.000 1.187 66 A CA -0.481 51.587 52.037 0.053 0.000 0.810 66 A CB 1.063 20.109 19.000 0.076 0.000 1.183 66 A HN 0.396 nan 8.150 nan 0.000 0.487 67 V N 3.530 123.460 119.914 0.027 0.000 2.459 67 V HA 0.543 4.673 4.120 0.018 0.000 0.295 67 V C -0.255 175.877 176.094 0.062 0.000 1.029 67 V CA -0.406 61.907 62.300 0.021 0.000 0.874 67 V CB 1.168 32.975 31.823 -0.027 0.000 0.985 67 V HN 0.804 nan 8.190 nan 0.000 0.438 68 L N 2.704 123.970 121.223 0.071 0.000 2.319 68 L HA 0.859 5.209 4.340 0.018 0.000 0.267 68 L C 1.089 178.016 176.870 0.095 0.000 1.011 68 L CA 0.492 55.393 54.840 0.103 0.000 0.818 68 L CB 1.847 43.964 42.059 0.097 0.000 1.316 68 L HN 0.894 nan 8.230 nan 0.000 0.432 69 G N -0.091 108.779 108.800 0.118 0.000 2.159 69 G HA2 -0.204 3.766 3.960 0.018 0.000 0.256 69 G HA3 -0.204 3.766 3.960 0.018 0.000 0.256 69 G C 0.342 175.326 174.900 0.140 0.000 0.977 69 G CA -0.205 44.965 45.100 0.115 0.000 0.652 69 G HN 0.461 nan 8.290 nan 0.000 0.531 70 E N -1.002 119.307 120.200 0.182 0.000 2.391 70 E HA 0.538 4.898 4.350 0.018 0.000 0.255 70 E C 0.902 177.747 176.600 0.408 0.000 1.187 70 E CA 0.439 56.966 56.400 0.211 0.000 0.941 70 E CB 1.083 30.835 29.700 0.086 0.000 1.010 70 E HN 0.629 nan 8.360 nan 0.000 0.458 71 H N -0.572 118.670 119.070 0.286 0.000 1.718 71 H HA 0.051 4.614 4.556 0.012 0.000 0.132 71 H C -1.049 174.476 175.328 0.329 0.000 1.127 71 H CA 0.266 56.498 56.048 0.307 0.000 0.969 71 H CB 0.172 30.017 29.762 0.139 0.000 0.595 71 H HN 0.379 nan 8.280 nan 0.000 0.274 72 D N 1.483 121.945 120.400 0.103 0.000 2.461 72 D HA 0.177 4.828 4.640 0.018 0.000 0.240 72 D C 0.682 176.948 176.300 -0.057 0.000 1.094 72 D CA -0.365 53.635 54.000 0.000 0.000 0.868 72 D CB 0.719 41.561 40.800 0.070 0.000 1.062 72 D HN 0.472 nan 8.370 nan 0.000 0.530 73 L N 2.399 123.553 121.223 -0.116 0.000 2.651 73 L HA -0.077 4.274 4.340 0.018 0.000 0.236 73 L C 1.671 178.421 176.870 -0.199 0.000 1.173 73 L CA 0.890 55.596 54.840 -0.224 0.000 0.843 73 L CB -0.680 41.212 42.059 -0.279 0.000 0.964 73 L HN 0.373 nan 8.230 nan 0.000 0.454 74 S N -1.781 113.829 115.700 -0.151 0.000 2.540 74 S HA 0.066 4.546 4.470 0.018 0.000 0.222 74 S C 0.435 174.928 174.600 -0.178 0.000 1.008 74 S CA -0.521 57.592 58.200 -0.146 0.000 0.939 74 S CB 0.362 63.516 63.200 -0.078 0.000 0.865 74 S HN 0.509 nan 8.310 nan 0.000 0.499 75 E N 0.945 121.030 120.200 -0.192 0.000 2.263 75 E HA 0.296 4.657 4.350 0.018 0.000 0.268 75 E C -1.355 175.138 176.600 -0.179 0.000 0.884 75 E CA -0.750 55.553 56.400 -0.162 0.000 0.766 75 E CB 0.892 30.564 29.700 -0.047 0.000 1.196 75 E HN 0.333 nan 8.360 nan 0.000 0.416 76 H N 2.721 121.782 119.070 -0.015 0.000 2.505 76 H HA 0.368 4.918 4.556 -0.010 0.000 0.351 76 H C -0.559 174.755 175.328 -0.024 0.000 1.151 76 H CA 0.106 56.141 56.048 -0.022 0.000 1.339 76 H CB 1.498 31.244 29.762 -0.028 0.000 1.483 76 H HN 0.708 nan 8.280 nan 0.000 0.558 77 D N -1.378 119.089 120.400 0.111 0.000 2.639 77 D HA 0.153 4.804 4.640 0.018 0.000 0.271 77 D C 0.944 177.240 176.300 -0.006 0.000 1.254 77 D CA -0.727 53.287 54.000 0.024 0.000 0.810 77 D CB 0.105 40.892 40.800 -0.022 0.000 1.351 77 D HN 0.475 nan 8.370 nan 0.000 0.427 78 G N -0.768 108.007 108.800 -0.041 0.000 2.708 78 G HA2 -0.095 3.876 3.960 0.018 0.000 0.210 78 G HA3 -0.095 3.876 3.960 0.018 0.000 0.210 78 G C 0.357 175.217 174.900 -0.067 0.000 1.141 78 G CA 0.249 45.320 45.100 -0.049 0.000 0.788 78 G HN 0.498 nan 8.290 nan 0.000 0.531 79 D N 0.382 120.721 120.400 -0.102 0.000 2.323 79 D HA 0.009 4.659 4.640 0.018 0.000 0.209 79 D C 0.787 177.075 176.300 -0.022 0.000 0.973 79 D CA 0.272 54.203 54.000 -0.114 0.000 0.874 79 D CB 0.371 41.009 40.800 -0.269 0.000 0.930 79 D HN 0.410 nan 8.370 nan 0.000 0.521 80 E N 1.156 121.354 120.200 -0.003 0.000 2.384 80 E HA 0.157 4.518 4.350 0.018 0.000 0.266 80 E C -0.056 176.550 176.600 0.009 0.000 1.012 80 E CA 0.394 56.808 56.400 0.023 0.000 0.901 80 E CB 0.684 30.412 29.700 0.047 0.000 0.967 80 E HN 0.062 nan 8.360 nan 0.000 0.435 81 Q N 1.541 121.351 119.800 0.018 0.000 2.285 81 Q HA 0.364 4.715 4.340 0.018 0.000 0.269 81 Q C -1.244 174.762 176.000 0.011 0.000 1.030 81 Q CA -0.516 55.293 55.803 0.010 0.000 0.788 81 Q CB 2.352 31.101 28.738 0.019 0.000 1.266 81 Q HN 0.359 nan 8.270 nan 0.000 0.438 82 S N 1.882 117.582 115.700 -0.000 0.000 2.593 82 S HA 0.680 5.161 4.470 0.018 0.000 0.297 82 S C -0.652 173.952 174.600 0.008 0.000 1.112 82 S CA -0.770 57.432 58.200 0.003 0.000 1.043 82 S CB 0.893 64.088 63.200 -0.009 0.000 1.054 82 S HN 0.343 nan 8.310 nan 0.000 0.516 83 R N 1.600 122.111 120.500 0.018 0.000 2.566 83 R HA 0.317 4.668 4.340 0.018 0.000 0.271 83 R C -1.033 175.293 176.300 0.043 0.000 1.071 83 R CA -0.645 55.471 56.100 0.027 0.000 0.915 83 R CB 1.450 31.759 30.300 0.015 0.000 1.228 83 R HN 0.636 nan 8.270 nan 0.000 0.449 84 R N 0.747 121.288 120.500 0.068 0.000 2.543 84 R HA 0.275 4.625 4.340 0.018 0.000 0.277 84 R C 0.039 176.371 176.300 0.055 0.000 1.074 84 R CA -0.427 55.707 56.100 0.056 0.000 1.076 84 R CB 0.652 30.980 30.300 0.046 0.000 0.993 84 R HN 0.179 nan 8.270 nan 0.000 0.459 85 V N 3.162 123.105 119.914 0.048 0.000 2.408 85 V HA 0.069 4.200 4.120 0.018 0.000 0.267 85 V C 1.102 177.209 176.094 0.020 0.000 1.047 85 V CA 0.264 62.591 62.300 0.043 0.000 0.937 85 V CB 0.883 32.758 31.823 0.085 0.000 0.999 85 V HN 1.005 nan 8.190 nan 0.000 0.472 86 A N 4.205 127.018 122.820 -0.013 0.000 2.016 86 A HA 0.068 4.399 4.320 0.018 0.000 0.217 86 A C 0.904 178.466 177.584 -0.038 0.000 1.162 86 A CA 0.792 52.806 52.037 -0.039 0.000 0.662 86 A CB 0.075 19.052 19.000 -0.039 0.000 0.812 86 A HN 0.778 nan 8.150 nan 0.000 0.450 87 Q N -1.273 118.506 119.800 -0.035 0.000 2.386 87 Q HA 0.514 4.864 4.340 0.018 0.000 0.274 87 Q C -2.330 173.654 176.000 -0.025 0.000 1.011 87 Q CA -0.448 55.339 55.803 -0.028 0.000 0.867 87 Q CB 2.223 30.950 28.738 -0.019 0.000 1.409 87 Q HN 0.030 nan 8.270 nan 0.000 0.395 88 V N 5.316 125.185 119.914 -0.076 0.000 2.349 88 V HA 0.457 4.587 4.120 0.018 0.000 0.284 88 V C -0.514 175.497 176.094 -0.138 0.000 1.014 88 V CA -0.400 61.791 62.300 -0.182 0.000 0.826 88 V CB 1.353 32.936 31.823 -0.401 0.000 1.009 88 V HN 0.650 nan 8.190 nan 0.000 0.431 89 I N 6.338 126.881 120.570 -0.045 0.000 2.307 89 I HA 0.479 4.660 4.170 0.018 0.000 0.289 89 I C -0.308 175.898 176.117 0.149 0.000 1.021 89 I CA -0.165 61.141 61.300 0.010 0.000 1.224 89 I CB 1.145 39.118 38.000 -0.045 0.000 1.376 89 I HN 0.388 nan 8.210 nan 0.000 0.470 90 I N 7.796 128.465 120.570 0.166 0.000 2.460 90 I HA 0.395 4.576 4.170 0.018 0.000 0.298 90 I C -2.259 174.047 176.117 0.313 0.000 0.989 90 I CA -2.258 59.165 61.300 0.205 0.000 1.173 90 I CB 2.204 40.257 38.000 0.087 0.000 1.338 90 I HN 0.193 nan 8.210 nan 0.000 0.456 91 P HA 0.060 nan 4.420 nan 0.000 0.268 91 P C 0.076 177.411 177.300 0.058 0.000 1.208 91 P CA 0.070 63.122 63.100 -0.079 0.000 0.777 91 P CB 0.551 31.774 31.700 -0.795 0.000 0.875 92 S N 0.056 115.818 115.700 0.103 0.000 2.555 92 S HA -0.068 4.412 4.470 0.018 0.000 0.230 92 S C 1.419 176.027 174.600 0.014 0.000 0.978 92 S CA 1.264 59.511 58.200 0.079 0.000 0.934 92 S CB -0.847 62.409 63.200 0.095 0.000 0.766 92 S HN 0.660 nan 8.310 nan 0.000 0.533 93 T N -1.871 112.632 114.554 -0.084 0.000 3.060 93 T HA 0.170 4.531 4.350 0.018 0.000 0.249 93 T C 0.329 175.014 174.700 -0.026 0.000 1.079 93 T CA -0.377 61.647 62.100 -0.127 0.000 1.013 93 T CB -0.401 68.239 68.868 -0.380 0.000 0.975 93 T HN 0.334 nan 8.240 nan 0.000 0.518 94 Y N 2.144 122.389 120.300 -0.093 0.000 2.346 94 Y HA 0.483 5.044 4.550 0.018 0.000 0.330 94 Y C -0.768 175.143 175.900 0.019 0.000 1.178 94 Y CA -1.206 56.892 58.100 -0.003 0.000 1.331 94 Y CB 0.807 39.259 38.460 -0.013 0.000 1.253 94 Y HN -0.051 nan 8.280 nan 0.000 0.529 95 V N 8.881 128.240 119.914 -0.925 0.000 2.349 95 V HA 0.300 4.430 4.120 0.018 0.000 0.284 95 V C -2.252 173.314 176.094 -0.879 0.000 1.014 95 V CA -2.252 59.650 62.300 -0.664 0.000 0.826 95 V CB 1.206 32.837 31.823 -0.319 0.000 1.009 95 V HN 0.769 nan 8.190 nan 0.000 0.431 96 P HA 0.033 nan 4.420 nan 0.000 0.263 96 P C 1.158 178.380 177.300 -0.130 0.000 1.162 96 P CA 1.970 64.982 63.100 -0.147 0.000 0.758 96 P CB 0.421 32.148 31.700 0.046 0.000 0.773 97 G N 1.157 109.952 108.800 -0.009 0.000 2.267 97 G HA2 -0.259 3.712 3.960 0.018 0.000 0.257 97 G HA3 -0.259 3.712 3.960 0.018 0.000 0.257 97 G C 0.509 175.341 174.900 -0.113 0.000 0.998 97 G CA 0.670 45.747 45.100 -0.039 0.000 0.620 97 G HN 0.838 nan 8.290 nan 0.000 0.529 98 T N -2.879 111.559 114.554 -0.193 0.000 2.888 98 T HA 0.659 5.019 4.350 0.018 0.000 0.283 98 T C 1.548 176.117 174.700 -0.220 0.000 1.013 98 T CA 1.280 63.237 62.100 -0.238 0.000 0.938 98 T CB 1.378 70.091 68.868 -0.258 0.000 1.298 98 T HN 0.885 nan 8.240 nan 0.000 0.580 99 T N -3.019 111.344 114.554 -0.319 0.000 2.999 99 T HA 0.241 4.602 4.350 0.018 0.000 0.247 99 T C 0.789 175.406 174.700 -0.138 0.000 1.012 99 T CA -0.283 61.580 62.100 -0.394 0.000 1.048 99 T CB -0.739 67.453 68.868 -1.126 0.000 1.020 99 T HN 0.637 nan 8.240 nan 0.000 0.478 100 N N 1.528 120.160 118.700 -0.112 0.000 2.454 100 N HA -0.057 4.694 4.740 0.018 0.000 0.254 100 N C -0.502 175.028 175.510 0.033 0.000 1.228 100 N CA -0.039 52.962 53.050 -0.083 0.000 0.900 100 N CB 0.020 38.441 38.487 -0.110 0.000 1.089 100 N HN 0.369 nan 8.380 nan 0.000 0.449 101 H N 0.219 119.318 119.070 0.048 0.000 2.839 101 H HA -0.171 4.395 4.556 0.017 0.000 0.298 101 H C -0.766 174.478 175.328 -0.140 0.000 1.224 101 H CA 0.413 56.380 56.048 -0.134 0.000 1.144 101 H CB -1.417 28.209 29.762 -0.227 0.000 1.372 101 H HN 0.634 nan 8.280 nan 0.000 0.408 102 D N 1.111 121.519 120.400 0.012 0.000 2.541 102 D HA 0.338 4.988 4.640 0.018 0.000 0.231 102 D C 0.419 176.621 176.300 -0.162 0.000 1.163 102 D CA 0.202 54.173 54.000 -0.048 0.000 1.077 102 D CB -0.506 40.370 40.800 0.126 0.000 1.110 102 D HN 0.505 nan 8.370 nan 0.000 0.499 103 I N 0.635 121.016 120.570 -0.315 0.000 2.913 103 I HA 0.644 4.825 4.170 0.018 0.000 0.302 103 I C -1.804 174.229 176.117 -0.139 0.000 1.246 103 I CA -0.742 60.393 61.300 -0.275 0.000 1.010 103 I CB 1.923 39.568 38.000 -0.591 0.000 1.259 103 I HN 0.204 nan 8.210 nan 0.000 0.434 104 A N 6.099 128.944 122.820 0.041 0.000 2.517 104 A HA 0.681 5.011 4.320 0.018 0.000 0.297 104 A C -2.238 175.460 177.584 0.191 0.000 1.050 104 A CA -0.424 51.698 52.037 0.142 0.000 0.694 104 A CB 1.721 20.825 19.000 0.173 0.000 1.277 104 A HN 0.577 nan 8.150 nan 0.000 0.400 105 L N 2.669 124.006 121.223 0.189 0.000 2.305 105 L HA 0.778 5.129 4.340 0.018 0.000 0.284 105 L C -1.644 175.360 176.870 0.223 0.000 1.013 105 L CA -0.524 54.432 54.840 0.193 0.000 0.819 105 L CB 1.043 43.136 42.059 0.056 0.000 1.227 105 L HN 0.533 nan 8.230 nan 0.000 0.417 106 L N 5.357 126.743 121.223 0.271 0.000 2.313 106 L HA 0.558 4.908 4.340 0.018 0.000 0.283 106 L C 0.035 176.981 176.870 0.126 0.000 1.013 106 L CA -0.192 54.756 54.840 0.180 0.000 0.816 106 L CB 1.448 43.595 42.059 0.146 0.000 1.236 106 L HN 0.584 nan 8.230 nan 0.000 0.419 107 R N 3.799 124.244 120.500 -0.092 0.000 2.254 107 R HA 0.558 4.909 4.340 0.018 0.000 0.318 107 R C -0.964 175.150 176.300 -0.310 0.000 1.031 107 R CA -0.571 55.180 56.100 -0.582 0.000 0.905 107 R CB 0.603 30.462 30.300 -0.736 0.000 1.050 107 R HN 0.610 nan 8.270 nan 0.000 0.456 108 L N 3.899 124.930 121.223 -0.320 0.000 2.395 108 L HA 0.133 4.483 4.340 0.018 0.000 0.269 108 L C 1.867 178.677 176.870 -0.100 0.000 1.133 108 L CA -0.350 54.408 54.840 -0.138 0.000 0.812 108 L CB 1.156 43.152 42.059 -0.105 0.000 1.125 108 L HN 0.787 nan 8.230 nan 0.000 0.452 109 H N 0.854 119.854 119.070 -0.116 0.000 2.389 109 H HA -0.041 4.525 4.556 0.017 0.000 0.299 109 H C 0.203 175.477 175.328 -0.090 0.000 1.081 109 H CA 0.852 56.842 56.048 -0.096 0.000 1.345 109 H CB 0.693 30.421 29.762 -0.057 0.000 1.393 109 H HN 0.513 nan 8.280 nan 0.000 0.520 110 Q N 0.817 120.509 119.800 -0.180 0.000 2.356 110 Q HA 0.334 4.685 4.340 0.018 0.000 0.270 110 Q C -2.591 173.333 176.000 -0.126 0.000 1.058 110 Q CA -2.634 53.033 55.803 -0.226 0.000 0.802 110 Q CB 2.435 31.037 28.738 -0.226 0.000 1.303 110 Q HN 0.189 nan 8.270 nan 0.000 0.444 111 P HA 0.028 nan 4.420 nan 0.000 0.269 111 P C -0.454 176.823 177.300 -0.037 0.000 1.209 111 P CA -0.207 62.852 63.100 -0.069 0.000 0.776 111 P CB 0.635 32.304 31.700 -0.052 0.000 0.876 112 V N 1.080 120.988 119.914 -0.010 0.000 2.785 112 V HA 0.343 4.473 4.120 0.018 0.000 0.300 112 V C 0.128 176.233 176.094 0.018 0.000 1.062 112 V CA -0.693 61.612 62.300 0.010 0.000 1.029 112 V CB 1.099 32.942 31.823 0.033 0.000 1.024 112 V HN 0.245 nan 8.190 nan 0.000 0.477 113 V N 4.683 124.609 119.914 0.020 0.000 2.461 113 V HA 0.304 4.435 4.120 0.018 0.000 0.275 113 V C 0.381 176.498 176.094 0.038 0.000 1.047 113 V CA -0.479 61.835 62.300 0.023 0.000 0.955 113 V CB 0.882 32.714 31.823 0.016 0.000 0.988 113 V HN 0.750 nan 8.190 nan 0.000 0.471 114 L N 6.116 127.364 121.223 0.042 0.000 2.360 114 L HA 0.466 4.816 4.340 0.018 0.000 0.276 114 L C 0.748 177.646 176.870 0.046 0.000 1.121 114 L CA 0.240 55.110 54.840 0.051 0.000 0.845 114 L CB 0.796 42.888 42.059 0.055 0.000 1.143 114 L HN 0.947 nan 8.230 nan 0.000 0.452 115 T N -2.475 112.109 114.554 0.051 0.000 2.626 115 T HA 0.275 4.636 4.350 0.018 0.000 0.279 115 T C 0.396 175.119 174.700 0.038 0.000 0.983 115 T CA -0.697 61.437 62.100 0.058 0.000 1.059 115 T CB 1.458 70.378 68.868 0.087 0.000 1.396 115 T HN 0.370 nan 8.240 nan 0.000 0.519 116 D N -0.366 120.061 120.400 0.044 0.000 2.317 116 D HA 0.085 4.736 4.640 0.018 0.000 0.211 116 D C 1.003 177.126 176.300 -0.295 0.000 0.966 116 D CA 1.075 55.011 54.000 -0.105 0.000 0.876 116 D CB -0.112 40.605 40.800 -0.138 0.000 0.927 116 D HN 0.632 nan 8.370 nan 0.000 0.519 117 H N -1.531 117.505 119.070 -0.058 0.000 2.755 117 H HA 0.332 4.902 4.556 0.024 0.000 0.273 117 H C -0.408 174.882 175.328 -0.064 0.000 1.055 117 H CA -0.041 55.961 56.048 -0.077 0.000 1.191 117 H CB 1.105 30.834 29.762 -0.055 0.000 1.536 117 H HN -0.195 nan 8.280 nan 0.000 0.529 118 V N 1.622 121.566 119.914 0.050 0.000 2.462 118 V HA 0.403 4.534 4.120 0.018 0.000 0.288 118 V C -0.938 175.188 176.094 0.053 0.000 1.020 118 V CA -0.699 61.632 62.300 0.052 0.000 0.857 118 V CB 1.863 33.730 31.823 0.074 0.000 1.013 118 V HN -0.060 nan 8.190 nan 0.000 0.431 119 V N 6.376 126.330 119.914 0.068 0.000 3.012 119 V HA 0.596 4.727 4.120 0.018 0.000 0.307 119 V C -2.522 173.756 176.094 0.307 0.000 1.166 119 V CA -1.661 60.728 62.300 0.148 0.000 0.974 119 V CB 3.251 35.144 31.823 0.116 0.000 1.040 119 V HN 0.631 nan 8.190 nan 0.000 0.428 120 P HA 0.383 nan 4.420 nan 0.000 0.279 120 P C -1.133 176.338 177.300 0.285 0.000 1.252 120 P CA -0.441 62.838 63.100 0.299 0.000 0.811 120 P CB 1.812 33.625 31.700 0.187 0.000 1.035 121 L N 2.402 123.661 121.223 0.060 0.000 2.325 121 L HA 0.319 4.669 4.340 0.018 0.000 0.279 121 L C -0.457 176.315 176.870 -0.164 0.000 1.054 121 L CA -0.486 54.107 54.840 -0.412 0.000 0.804 121 L CB 0.528 42.181 42.059 -0.676 0.000 1.200 121 L HN 0.428 nan 8.230 nan 0.000 0.436 122 C N 4.835 124.010 119.300 -0.209 0.000 2.637 122 C HA 0.308 4.778 4.460 0.018 0.000 0.418 122 C C 0.298 175.343 174.990 0.090 0.000 1.319 122 C CA -0.787 58.190 59.018 -0.068 0.000 1.949 122 C CB -0.207 27.407 27.740 -0.210 0.000 2.639 122 C HN 0.664 nan 8.230 nan 0.000 0.594 123 L N 7.851 129.155 121.223 0.136 0.000 2.260 123 L HA 0.449 4.799 4.340 0.018 0.000 0.289 123 L C -1.512 175.510 176.870 0.253 0.000 1.057 123 L CA -1.094 53.856 54.840 0.182 0.000 0.811 123 L CB 0.362 42.503 42.059 0.137 0.000 1.184 123 L HN 0.550 nan 8.230 nan 0.000 0.429 124 P HA 0.195 nan 4.420 nan 0.000 0.278 124 P C -0.914 176.530 177.300 0.240 0.000 1.266 124 P CA -0.580 62.745 63.100 0.374 0.000 0.807 124 P CB 0.852 32.801 31.700 0.416 0.000 1.094 125 E N 0.060 120.391 120.200 0.218 0.000 2.366 125 E HA 0.073 4.433 4.350 0.018 0.000 0.266 125 E C 1.370 178.058 176.600 0.147 0.000 1.051 125 E CA -0.323 56.167 56.400 0.149 0.000 0.884 125 E CB 0.937 30.700 29.700 0.104 0.000 1.006 125 E HN 0.382 nan 8.360 nan 0.000 0.417 126 R N 1.157 121.719 120.500 0.103 0.000 2.132 126 R HA -0.235 4.116 4.340 0.018 0.000 0.233 126 R C 2.317 178.636 176.300 0.032 0.000 1.125 126 R CA 2.909 59.050 56.100 0.068 0.000 0.914 126 R CB -0.740 29.596 30.300 0.059 0.000 0.845 126 R HN 0.804 nan 8.270 nan 0.000 0.431 127 T N -0.861 113.715 114.554 0.037 0.000 2.665 127 T HA -0.247 4.114 4.350 0.018 0.000 0.268 127 T C 0.978 175.679 174.700 0.001 0.000 1.035 127 T CA 0.943 63.049 62.100 0.010 0.000 1.151 127 T CB -0.787 68.094 68.868 0.022 0.000 0.862 127 T HN 0.271 nan 8.240 nan 0.000 0.438 128 F N 3.395 123.281 119.950 -0.106 0.000 2.629 128 F HA 0.409 4.946 4.527 0.017 0.000 0.369 128 F C -0.021 175.637 175.800 -0.238 0.000 1.125 128 F CA -0.443 57.453 58.000 -0.174 0.000 1.330 128 F CB 0.022 38.915 39.000 -0.178 0.000 1.071 128 F HN 0.230 nan 8.300 nan 0.000 0.595 135 F N 1.191 121.137 119.950 -0.008 0.000 2.399 135 F HA 0.762 5.300 4.527 0.018 0.000 0.328 135 F C 0.021 175.830 175.800 0.016 0.000 1.084 135 F CA -0.073 57.938 58.000 0.018 0.000 1.053 135 F CB 2.177 41.212 39.000 0.057 0.000 1.209 135 F HN -0.012 nan 8.300 nan 0.000 0.502 136 S N 1.499 117.312 115.700 0.189 0.000 2.570 136 S HA 0.618 5.099 4.470 0.018 0.000 0.270 136 S C -1.268 173.342 174.600 0.017 0.000 1.149 136 S CA -0.831 57.381 58.200 0.021 0.000 0.837 136 S CB 1.684 64.624 63.200 -0.433 0.000 1.124 136 S HN 0.387 nan 8.310 nan 0.000 0.465 137 L N 2.401 123.667 121.223 0.072 0.000 2.275 137 L HA 0.685 5.035 4.340 0.018 0.000 0.288 137 L C -0.460 176.407 176.870 -0.005 0.000 1.046 137 L CA -0.837 54.043 54.840 0.066 0.000 0.805 137 L CB 1.303 43.420 42.059 0.097 0.000 1.193 137 L HN 0.513 nan 8.230 nan 0.000 0.426 138 V N 0.475 120.414 119.914 0.041 0.000 2.628 138 V HA 0.932 5.063 4.120 0.018 0.000 0.306 138 V C -0.151 175.990 176.094 0.079 0.000 1.045 138 V CA -0.369 61.997 62.300 0.110 0.000 0.905 138 V CB 1.548 33.506 31.823 0.225 0.000 0.997 138 V HN 0.847 nan 8.190 nan 0.000 0.436 139 S N 1.749 117.484 115.700 0.058 0.000 2.671 139 S HA 1.065 5.546 4.470 0.018 0.000 0.277 139 S C -0.131 174.406 174.600 -0.105 0.000 1.165 139 S CA -0.235 57.932 58.200 -0.054 0.000 0.822 139 S CB 1.516 64.645 63.200 -0.119 0.000 1.150 139 S HN 2.521 nan 8.310 nan 0.000 0.479 140 G N -0.754 107.872 108.800 -0.291 0.000 2.337 140 G HA2 0.316 4.287 3.960 0.018 0.000 0.298 140 G HA3 0.316 4.287 3.960 0.018 0.000 0.298 140 G C -1.580 173.059 174.900 -0.435 0.000 1.335 140 G CA -0.791 44.100 45.100 -0.349 0.000 0.875 140 G HN 0.673 nan 8.290 nan 0.000 0.579 141 W N 1.569 122.870 121.300 0.002 0.000 3.086 141 W HA 0.439 5.110 4.660 0.019 0.000 0.436 141 W C 1.024 177.537 176.519 -0.010 0.000 0.939 141 W CA -0.135 57.199 57.345 -0.018 0.000 2.108 141 W CB 0.638 30.080 29.460 -0.030 0.000 1.093 141 W HN 0.827 nan 8.180 nan 0.000 0.783 142 G N 1.104 109.983 108.800 0.132 0.000 2.553 142 G HA2 0.190 4.160 3.960 0.018 0.000 0.278 142 G HA3 0.190 4.160 3.960 0.018 0.000 0.278 142 G C -0.190 174.751 174.900 0.068 0.000 1.349 142 G CA -0.394 44.765 45.100 0.098 0.000 1.037 142 G HN -0.017 nan 8.290 nan 0.000 0.508 143 Q N -0.756 119.075 119.800 0.052 0.000 2.330 143 Q HA 0.208 4.559 4.340 0.018 0.000 0.279 143 Q C 1.197 177.214 176.000 0.028 0.000 1.024 143 Q CA 0.142 55.967 55.803 0.037 0.000 0.900 143 Q CB 0.970 29.726 28.738 0.029 0.000 1.221 143 Q HN 0.383 nan 8.270 nan 0.000 0.396 144 L N 1.306 122.542 121.223 0.021 0.000 2.509 144 L HA 0.181 4.531 4.340 0.018 0.000 0.222 144 L C 0.178 177.055 176.870 0.011 0.000 1.123 144 L CA 0.428 55.276 54.840 0.013 0.000 0.856 144 L CB 0.059 42.123 42.059 0.009 0.000 0.985 144 L HN 0.462 nan 8.230 nan 0.000 0.456 145 L N -1.884 119.347 121.223 0.012 0.000 2.491 145 L HA 0.341 4.692 4.340 0.018 0.000 0.254 145 L C -0.802 176.074 176.870 0.010 0.000 1.048 145 L CA -0.982 53.863 54.840 0.009 0.000 0.855 145 L CB 2.190 44.252 42.059 0.005 0.000 1.466 145 L HN -0.251 nan 8.230 nan 0.000 0.409 146 D N 1.866 122.271 120.400 0.007 0.000 2.417 146 D HA 0.199 4.849 4.640 0.018 0.000 0.250 146 D C 0.142 176.445 176.300 0.005 0.000 1.166 146 D CA 0.581 54.584 54.000 0.005 0.000 0.881 146 D CB 0.529 41.330 40.800 0.001 0.000 1.164 146 D HN 0.406 nan 8.370 nan 0.000 0.467 150 A N -0.238 122.590 122.820 0.012 0.000 2.293 150 A HA 0.820 5.151 4.320 0.018 0.000 0.302 150 A C 0.979 178.578 177.584 0.025 0.000 1.119 150 A CA 0.589 52.635 52.037 0.015 0.000 0.823 150 A CB 0.341 19.346 19.000 0.010 0.000 1.097 150 A HN 2.002 nan 8.150 nan 0.000 0.491 151 T N -0.557 114.017 114.554 0.033 0.000 2.766 151 T HA 0.559 4.920 4.350 0.018 0.000 0.295 151 T C 0.391 175.130 174.700 0.065 0.000 1.024 151 T CA 0.054 62.188 62.100 0.058 0.000 1.018 151 T CB 0.651 69.563 68.868 0.072 0.000 1.002 151 T HN 1.493 nan 8.240 nan 0.000 0.532 152 A N 0.676 123.558 122.820 0.104 0.000 2.293 152 A HA 0.663 4.994 4.320 0.018 0.000 0.302 152 A C 1.116 178.806 177.584 0.176 0.000 1.119 152 A CA -0.978 51.122 52.037 0.105 0.000 0.823 152 A CB 0.394 19.433 19.000 0.064 0.000 1.097 152 A HN 0.929 nan 8.150 nan 0.000 0.491 153 L N -0.138 121.152 121.223 0.113 0.000 2.298 153 L HA 0.154 4.504 4.340 0.018 0.000 0.209 153 L C 0.708 177.664 176.870 0.144 0.000 1.084 153 L CA 0.809 55.705 54.840 0.092 0.000 0.816 153 L CB 0.043 42.113 42.059 0.018 0.000 0.967 153 L HN 0.726 nan 8.230 nan 0.000 0.460 154 E N 0.443 120.687 120.200 0.074 0.000 2.195 154 E HA 0.286 4.646 4.350 0.018 0.000 0.271 154 E C -1.098 175.393 176.600 -0.181 0.000 0.923 154 E CA -1.051 55.291 56.400 -0.097 0.000 0.790 154 E CB 2.652 32.226 29.700 -0.211 0.000 1.155 154 E HN -0.144 nan 8.360 nan 0.000 0.402 155 L N 3.360 124.357 121.223 -0.376 0.000 2.559 155 L HA 0.012 4.363 4.340 0.018 0.000 0.274 155 L C -0.732 175.891 176.870 -0.412 0.000 1.205 155 L CA 0.930 55.332 54.840 -0.730 0.000 0.907 155 L CB 0.083 41.776 42.059 -0.610 0.000 1.153 155 L HN 0.484 nan 8.230 nan 0.000 0.490 156 M N 5.681 125.045 119.600 -0.392 0.000 2.472 156 M HA 0.478 4.968 4.480 0.018 0.000 0.331 156 M C -0.611 175.584 176.300 -0.175 0.000 1.170 156 M CA -0.521 54.657 55.300 -0.204 0.000 1.009 156 M CB 1.455 33.974 32.600 -0.135 0.000 1.672 156 M HN 0.425 nan 8.290 nan 0.000 0.453 157 V N 4.165 124.019 119.914 -0.101 0.000 2.876 157 V HA 0.809 4.940 4.120 0.018 0.000 0.312 157 V C -1.984 174.104 176.094 -0.010 0.000 1.085 157 V CA -0.779 61.483 62.300 -0.064 0.000 0.945 157 V CB 2.711 34.486 31.823 -0.079 0.000 1.017 157 V HN 0.807 nan 8.190 nan 0.000 0.428 158 L N 5.174 126.417 121.223 0.033 0.000 2.455 158 L HA 0.574 4.925 4.340 0.018 0.000 0.264 158 L C -0.741 176.205 176.870 0.125 0.000 0.968 158 L CA -0.092 54.796 54.840 0.080 0.000 0.827 158 L CB 2.192 44.316 42.059 0.109 0.000 1.317 158 L HN 0.771 nan 8.230 nan 0.000 0.407 159 N N 3.257 122.046 118.700 0.149 0.000 2.419 159 N HA 0.626 5.377 4.740 0.018 0.000 0.264 159 N C -1.211 174.524 175.510 0.375 0.000 1.031 159 N CA -0.490 52.684 53.050 0.207 0.000 0.951 159 N CB 1.181 39.721 38.487 0.088 0.000 1.101 159 N HN 0.533 nan 8.380 nan 0.000 0.488 160 V N 2.103 122.248 119.914 0.385 0.000 2.656 160 V HA 0.678 4.809 4.120 0.018 0.000 0.307 160 V C -2.599 173.607 176.094 0.187 0.000 1.051 160 V CA -2.289 60.219 62.300 0.345 0.000 0.893 160 V CB 1.767 33.738 31.823 0.247 0.000 0.999 160 V HN 0.525 nan 8.190 nan 0.000 0.426 161 P HA 0.315 nan 4.420 nan 0.000 0.275 161 P C -0.829 176.309 177.300 -0.270 0.000 1.228 161 P CA -0.337 62.437 63.100 -0.542 0.000 0.786 161 P CB 1.347 32.655 31.700 -0.654 0.000 0.927 162 R N 2.252 122.582 120.500 -0.283 0.000 2.486 162 R HA 0.583 4.934 4.340 0.018 0.000 0.286 162 R C -0.892 175.262 176.300 -0.243 0.000 0.999 162 R CA -0.631 55.356 56.100 -0.188 0.000 0.993 162 R CB 0.394 30.540 30.300 -0.257 0.000 1.084 162 R HN 0.362 nan 8.270 nan 0.000 0.487 163 L N 3.124 124.218 121.223 -0.213 0.000 2.388 163 L HA 0.469 4.820 4.340 0.018 0.000 0.264 163 L C -0.224 176.526 176.870 -0.200 0.000 0.998 163 L CA -0.531 54.152 54.840 -0.262 0.000 0.817 163 L CB 2.026 43.830 42.059 -0.425 0.000 1.338 163 L HN 0.611 nan 8.230 nan 0.000 0.414 164 M N 0.759 120.245 119.600 -0.189 0.000 2.235 164 M HA 0.158 4.649 4.480 0.018 0.000 0.351 164 M C 1.205 177.429 176.300 -0.127 0.000 1.178 164 M CA -0.186 55.027 55.300 -0.145 0.000 1.143 164 M CB 1.300 33.821 32.600 -0.133 0.000 1.530 164 M HN 0.771 nan 8.290 nan 0.000 0.461 165 T N 0.709 115.213 114.554 -0.082 0.000 2.680 165 T HA -0.284 4.077 4.350 0.018 0.000 0.268 165 T C 1.553 176.211 174.700 -0.070 0.000 1.033 165 T CA 1.984 64.046 62.100 -0.063 0.000 1.152 165 T CB -0.241 68.610 68.868 -0.028 0.000 0.859 165 T HN 0.738 nan 8.240 nan 0.000 0.452 166 Q N 0.543 120.301 119.800 -0.069 0.000 2.096 166 Q HA -0.193 4.157 4.340 0.018 0.000 0.204 166 Q C 1.805 177.763 176.000 -0.069 0.000 0.982 166 Q CA 1.838 57.606 55.803 -0.058 0.000 0.850 166 Q CB -0.080 28.625 28.738 -0.056 0.000 0.901 166 Q HN 0.477 nan 8.270 nan 0.000 0.422 167 D N -0.223 120.116 120.400 -0.103 0.000 2.149 167 D HA -0.132 4.519 4.640 0.018 0.000 0.201 167 D C 1.993 178.199 176.300 -0.157 0.000 0.972 167 D CA 0.916 54.845 54.000 -0.118 0.000 0.835 167 D CB -0.470 40.241 40.800 -0.148 0.000 0.966 167 D HN 0.358 nan 8.370 nan 0.000 0.476 168 c N 1.109 119.574 118.600 -0.225 0.000 2.413 168 c HA -0.074 4.507 4.570 0.018 0.000 0.277 168 c C 1.325 175.376 174.090 -0.064 0.000 1.228 168 c CA 0.015 56.172 56.329 -0.287 0.000 1.731 168 c CB -1.035 41.325 42.510 -0.250 0.000 2.042 168 c HN 0.153 nan 8.230 nan 0.000 0.468 169 L N 2.301 123.505 121.223 -0.032 0.000 2.485 169 L HA 0.228 4.578 4.340 0.018 0.000 0.275 169 L C -1.047 175.835 176.870 0.020 0.000 1.207 169 L CA -1.047 53.803 54.840 0.016 0.000 0.855 169 L CB -0.652 41.415 42.059 0.013 0.000 1.114 169 L HN 0.364 nan 8.230 nan 0.000 0.485 176 I N 1.914 122.612 120.570 0.212 0.000 2.291 176 I HA 0.143 4.324 4.170 0.018 0.000 0.290 176 I C 1.442 177.634 176.117 0.125 0.000 1.050 176 I CA -0.244 61.194 61.300 0.229 0.000 1.245 176 I CB 0.844 38.933 38.000 0.149 0.000 1.405 176 I HN 0.556 nan 8.210 nan 0.000 0.478 177 T N 2.157 116.785 114.554 0.123 0.000 2.833 177 T HA 0.137 4.497 4.350 0.018 0.000 0.292 177 T C 1.119 175.802 174.700 -0.028 0.000 1.031 177 T CA -0.498 61.631 62.100 0.049 0.000 0.937 177 T CB 0.880 69.802 68.868 0.089 0.000 1.256 177 T HN 0.649 nan 8.240 nan 0.000 0.551 178 E N -0.253 119.829 120.200 -0.197 0.000 2.502 178 E HA -0.043 4.318 4.350 0.018 0.000 0.194 178 E C 0.045 176.402 176.600 -0.404 0.000 1.062 178 E CA 0.370 56.579 56.400 -0.318 0.000 0.867 178 E CB -0.331 29.104 29.700 -0.443 0.000 0.888 178 E HN 0.800 nan 8.360 nan 0.000 0.510 179 Y N 1.156 121.465 120.300 0.015 0.000 2.555 179 Y HA 0.362 4.922 4.550 0.018 0.000 0.259 179 Y C 0.862 176.825 175.900 0.104 0.000 1.179 179 Y CA -0.261 57.855 58.100 0.027 0.000 1.230 179 Y CB 0.114 38.530 38.460 -0.074 0.000 1.146 179 Y HN 0.047 nan 8.280 nan 0.000 0.526 180 M N -0.814 118.897 119.600 0.184 0.000 2.721 180 M HA 0.711 5.202 4.480 0.018 0.000 0.271 180 M C -1.561 174.821 176.300 0.137 0.000 1.259 180 M CA -1.168 54.209 55.300 0.129 0.000 0.835 180 M CB 3.032 35.727 32.600 0.159 0.000 1.689 180 M HN -0.078 nan 8.290 nan 0.000 0.470 181 F N -1.127 118.834 119.950 0.018 0.000 2.713 181 F HA 0.862 5.399 4.527 0.017 0.000 0.311 181 F C -1.896 173.877 175.800 -0.045 0.000 1.141 181 F CA -1.378 56.593 58.000 -0.049 0.000 0.939 181 F CB 0.798 39.742 39.000 -0.095 0.000 1.325 181 F HN 0.815 nan 8.300 nan 0.000 0.453 182 c N 2.002 120.712 118.600 0.183 0.000 2.391 182 c HA 0.979 5.559 4.570 0.018 0.000 0.339 182 c C 0.029 174.237 174.090 0.197 0.000 1.205 182 c CA -0.253 56.115 56.329 0.066 0.000 1.937 182 c CB 0.513 42.950 42.510 -0.123 0.000 2.341 182 c HN 1.132 nan 8.230 nan 0.000 0.516 183 A N 1.788 124.758 122.820 0.249 0.000 2.442 183 A HA 0.691 5.022 4.320 0.018 0.000 0.284 183 A C -1.349 176.427 177.584 0.321 0.000 1.058 183 A CA -0.403 51.771 52.037 0.229 0.000 0.738 183 A CB 0.345 19.501 19.000 0.261 0.000 1.242 183 A HN 0.742 nan 8.150 nan 0.000 0.421 184 Y N 1.089 121.491 120.300 0.171 0.000 2.316 184 Y HA 0.428 4.988 4.550 0.017 0.000 0.324 184 Y C 1.603 177.268 175.900 -0.392 0.000 1.267 184 Y CA 0.229 58.335 58.100 0.009 0.000 1.311 184 Y CB 1.446 39.933 38.460 0.045 0.000 1.267 184 Y HN 0.709 nan 8.280 nan 0.000 0.516 185 S N -1.676 113.814 115.700 -0.349 0.000 2.593 185 S HA 0.029 4.510 4.470 0.018 0.000 0.236 185 S C 0.236 174.735 174.600 -0.169 0.000 0.991 185 S CA -0.033 57.867 58.200 -0.500 0.000 0.963 185 S CB -0.381 62.396 63.200 -0.704 0.000 0.865 185 S HN 0.738 nan 8.310 nan 0.000 0.488 186 D N 0.918 121.292 120.400 -0.043 0.000 2.349 186 D HA 0.270 4.921 4.640 0.018 0.000 0.214 186 D C 1.148 177.435 176.300 -0.021 0.000 1.063 186 D CA 0.439 54.428 54.000 -0.018 0.000 0.847 186 D CB -0.500 40.307 40.800 0.012 0.000 0.933 186 D HN 0.558 nan 8.370 nan 0.000 0.513 187 G N 0.996 109.783 108.800 -0.021 0.000 2.520 187 G HA2 -0.242 3.729 3.960 0.018 0.000 0.264 187 G HA3 -0.242 3.729 3.960 0.018 0.000 0.264 187 G C -0.394 174.494 174.900 -0.019 0.000 1.140 187 G CA -0.476 44.616 45.100 -0.013 0.000 1.012 187 G HN 0.343 nan 8.290 nan 0.000 0.511 188 K N 0.383 120.761 120.400 -0.037 0.000 2.382 188 K HA 0.524 4.854 4.320 0.018 0.000 0.275 188 K C 0.106 176.828 176.600 0.203 0.000 1.009 188 K CA 0.185 56.502 56.287 0.051 0.000 0.970 188 K CB 0.875 33.357 32.500 -0.030 0.000 0.934 188 K HN 0.447 nan 8.250 nan 0.000 0.479 189 D N -0.023 120.478 120.400 0.169 0.000 2.807 189 D HA 0.070 4.720 4.640 0.018 0.000 0.279 189 D C -0.956 175.433 176.300 0.149 0.000 1.247 189 D CA -0.397 53.716 54.000 0.189 0.000 0.749 189 D CB 0.681 41.559 40.800 0.130 0.000 1.264 189 D HN 0.406 nan 8.370 nan 0.000 0.421 190 S N -0.161 115.638 115.700 0.165 0.000 2.646 190 S HA 0.773 5.254 4.470 0.018 0.000 0.273 190 S C 0.010 174.645 174.600 0.058 0.000 1.168 190 S CA -0.467 57.807 58.200 0.125 0.000 1.013 190 S CB 1.242 64.547 63.200 0.174 0.000 1.098 190 S HN 0.845 nan 8.310 nan 0.000 0.544 191 c N -1.057 117.571 118.600 0.046 0.000 3.321 191 c HA 0.504 5.085 4.570 0.018 0.000 0.329 191 c C 1.558 175.673 174.090 0.043 0.000 1.394 191 c CA -0.600 55.748 56.329 0.032 0.000 1.291 191 c CB 1.032 43.563 42.510 0.034 0.000 1.606 191 c HN 1.166 nan 8.230 nan 0.000 0.463 192 K N 1.111 121.537 120.400 0.043 0.000 2.056 192 K HA -0.247 4.084 4.320 0.018 0.000 0.225 192 K C 1.510 178.160 176.600 0.084 0.000 1.053 192 K CA 2.746 59.073 56.287 0.067 0.000 0.966 192 K CB -0.864 31.667 32.500 0.052 0.000 0.735 192 K HN 0.946 nan 8.250 nan 0.000 0.455 193 G N 0.077 108.918 108.800 0.069 0.000 2.586 193 G HA2 -0.183 3.787 3.960 0.018 0.000 0.215 193 G HA3 -0.183 3.787 3.960 0.018 0.000 0.215 193 G C 0.752 175.710 174.900 0.096 0.000 1.128 193 G CA 0.845 45.990 45.100 0.076 0.000 0.774 193 G HN 0.451 nan 8.290 nan 0.000 0.543 194 D N 0.361 120.814 120.400 0.089 0.000 2.354 194 D HA 0.048 4.699 4.640 0.018 0.000 0.209 194 D C 1.072 177.432 176.300 0.100 0.000 1.015 194 D CA 0.089 54.147 54.000 0.095 0.000 0.867 194 D CB 0.174 41.022 40.800 0.081 0.000 0.933 194 D HN 0.093 nan 8.370 nan 0.000 0.520 195 S N -0.061 115.699 115.700 0.100 0.000 2.715 195 S HA 0.170 4.650 4.470 0.018 0.000 0.318 195 S C 1.611 176.242 174.600 0.053 0.000 1.242 195 S CA 0.910 59.179 58.200 0.115 0.000 1.044 195 S CB 0.568 63.856 63.200 0.147 0.000 0.760 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 G N 2.168 111.015 108.800 0.079 0.000 2.225 196 G HA2 -0.199 3.771 3.960 0.018 0.000 0.254 196 G HA3 -0.199 3.771 3.960 0.018 0.000 0.254 196 G C 0.448 175.432 174.900 0.140 0.000 0.988 196 G CA 0.060 45.209 45.100 0.082 0.000 0.625 196 G HN 1.194 nan 8.290 nan 0.000 0.527 197 G N 0.904 109.797 108.800 0.154 0.000 2.667 197 G HA2 0.556 4.527 3.960 0.018 0.000 0.250 197 G HA3 0.556 4.527 3.960 0.018 0.000 0.250 197 G C -1.689 173.342 174.900 0.218 0.000 1.212 197 G CA -0.115 45.090 45.100 0.176 0.000 0.874 197 G HN 0.370 nan 8.290 nan 0.000 0.561 198 P HA 0.122 nan 4.420 nan 0.000 0.281 198 P C -0.904 176.552 177.300 0.260 0.000 1.249 198 P CA -0.217 63.024 63.100 0.235 0.000 0.810 198 P CB 1.233 33.055 31.700 0.204 0.000 1.008 199 H N 1.556 120.727 119.070 0.169 0.000 2.645 199 H HA 0.495 5.062 4.556 0.018 0.000 0.257 199 H C -1.202 174.213 175.328 0.146 0.000 1.269 199 H CA -0.594 55.515 56.048 0.102 0.000 1.409 199 H CB 0.150 29.921 29.762 0.015 0.000 1.434 199 H HN 0.387 nan 8.280 nan 0.000 0.505 200 A N 3.896 126.748 122.820 0.054 0.000 2.328 200 A HA 0.460 4.791 4.320 0.018 0.000 0.284 200 A C -0.018 177.746 177.584 0.300 0.000 1.160 200 A CA -0.412 51.728 52.037 0.171 0.000 0.818 200 A CB 0.367 19.455 19.000 0.147 0.000 1.087 200 A HN 0.625 nan 8.150 nan 0.000 0.504 201 T N 2.366 117.124 114.554 0.340 0.000 2.779 201 T HA 0.373 4.734 4.350 0.018 0.000 0.280 201 T C -0.510 174.331 174.700 0.234 0.000 0.987 201 T CA -0.120 62.138 62.100 0.264 0.000 0.966 201 T CB 0.555 69.505 68.868 0.137 0.000 0.933 201 T HN 0.671 nan 8.240 nan 0.000 0.442 202 H N 2.365 121.248 119.070 -0.313 0.000 2.620 202 H HA 0.462 5.029 4.556 0.019 0.000 0.313 202 H C -1.576 173.625 175.328 -0.212 0.000 1.075 202 H CA -0.879 54.646 56.048 -0.872 0.000 1.397 202 H CB 0.196 28.954 29.762 -1.673 0.000 1.446 202 H HN 0.645 nan 8.280 nan 0.000 0.493 203 Y N 4.724 124.908 120.300 -0.193 0.000 2.298 203 Y HA 0.229 4.789 4.550 0.017 0.000 0.322 203 Y C -0.206 175.648 175.900 -0.076 0.000 1.138 203 Y CA -0.965 57.053 58.100 -0.136 0.000 1.127 203 Y CB 0.635 39.114 38.460 0.032 0.000 1.178 203 Y HN 0.891 nan 8.280 nan 0.000 0.428 204 R N 4.351 124.429 120.500 -0.704 0.000 3.251 204 R HA -0.230 4.120 4.340 0.018 0.000 0.249 204 R C 0.987 177.155 176.300 -0.219 0.000 0.949 204 R CA 1.302 57.092 56.100 -0.518 0.000 0.645 204 R CB -1.648 28.270 30.300 -0.636 0.000 1.065 204 R HN 1.503 nan 8.270 nan 0.000 0.452 205 G N -1.632 107.057 108.800 -0.187 0.000 2.176 205 G HA2 -0.308 3.662 3.960 0.018 0.000 0.253 205 G HA3 -0.308 3.662 3.960 0.018 0.000 0.253 205 G C 0.145 175.161 174.900 0.193 0.000 0.979 205 G CA 0.487 45.632 45.100 0.074 0.000 0.641 205 G HN 0.454 nan 8.290 nan 0.000 0.530 206 T N -0.392 114.267 114.554 0.175 0.000 2.912 206 T HA 0.541 4.902 4.350 0.018 0.000 0.299 206 T C -1.106 173.645 174.700 0.086 0.000 1.052 206 T CA -0.486 61.687 62.100 0.121 0.000 0.996 206 T CB 1.516 70.374 68.868 -0.016 0.000 1.070 206 T HN 0.320 nan 8.240 nan 0.000 0.465 207 W N 2.085 123.340 121.300 -0.074 0.000 2.469 207 W HA 0.670 5.342 4.660 0.021 0.000 0.320 207 W C -0.765 175.516 176.519 -0.397 0.000 1.086 207 W CA -0.481 56.809 57.345 -0.092 0.000 1.211 207 W CB 0.650 29.979 29.460 -0.218 0.000 1.298 207 W HN 0.564 nan 8.180 nan 0.000 0.525 208 Y N 1.878 122.280 120.300 0.170 0.000 2.570 208 Y HA 0.511 5.072 4.550 0.018 0.000 0.345 208 Y C -0.438 175.497 175.900 0.059 0.000 1.014 208 Y CA -1.576 56.582 58.100 0.097 0.000 1.063 208 Y CB 1.094 39.666 38.460 0.188 0.000 1.272 208 Y HN 0.107 nan 8.280 nan 0.000 0.477 209 L N 1.853 123.202 121.223 0.211 0.000 2.278 209 L HA 0.354 4.705 4.340 0.018 0.000 0.287 209 L C 0.746 177.759 176.870 0.238 0.000 1.072 209 L CA 0.511 55.456 54.840 0.176 0.000 0.819 209 L CB 0.390 42.532 42.059 0.138 0.000 1.176 209 L HN 0.907 nan 8.230 nan 0.000 0.435 210 T N 0.430 115.161 114.554 0.294 0.000 2.959 210 T HA 0.575 4.935 4.350 0.018 0.000 0.254 210 T C 0.565 175.485 174.700 0.366 0.000 1.003 210 T CA 0.237 62.508 62.100 0.284 0.000 0.950 210 T CB 0.364 69.380 68.868 0.248 0.000 1.090 210 T HN 0.691 nan 8.240 nan 0.000 0.503 211 G N 0.498 109.540 108.800 0.404 0.000 2.649 211 G HA2 0.680 4.651 3.960 0.018 0.000 0.290 211 G HA3 0.680 4.651 3.960 0.018 0.000 0.290 211 G C -2.092 173.009 174.900 0.335 0.000 1.426 211 G CA -1.010 44.279 45.100 0.315 0.000 0.794 211 G HN 0.338 nan 8.290 nan 0.000 0.483 212 I N 0.250 121.003 120.570 0.305 0.000 2.619 212 I HA 0.289 4.470 4.170 0.018 0.000 0.292 212 I C -0.186 176.098 176.117 0.278 0.000 1.100 212 I CA -1.146 60.324 61.300 0.283 0.000 1.043 212 I CB 2.454 40.555 38.000 0.169 0.000 1.239 212 I HN 0.177 nan 8.210 nan 0.000 0.420 213 V N 4.592 124.659 119.914 0.254 0.000 2.434 213 V HA -0.011 4.119 4.120 0.018 0.000 0.281 213 V C 0.830 176.908 176.094 -0.027 0.000 1.005 213 V CA 0.759 63.055 62.300 -0.007 0.000 1.089 213 V CB 0.587 32.473 31.823 0.105 0.000 0.978 213 V HN 0.981 nan 8.190 nan 0.000 0.474 214 S N 5.404 120.992 115.700 -0.186 0.000 3.200 214 S HA 0.356 4.837 4.470 0.018 0.000 0.209 214 S C 0.119 174.770 174.600 0.085 0.000 0.869 214 S CA 0.013 58.243 58.200 0.049 0.000 0.820 214 S CB 0.510 63.781 63.200 0.119 0.000 0.834 214 S HN 0.862 nan 8.310 nan 0.000 0.622 215 W N 0.158 121.308 121.300 -0.250 0.000 3.018 215 W HA 0.657 5.328 4.660 0.017 0.000 0.382 215 W C -0.435 175.976 176.519 -0.179 0.000 1.161 215 W CA -0.414 56.800 57.345 -0.217 0.000 1.144 215 W CB 0.335 29.676 29.460 -0.199 0.000 1.499 215 W HN 0.749 nan 8.180 nan 0.000 0.596 216 G N 0.478 109.331 108.800 0.089 0.000 2.340 216 G HA2 0.312 4.282 3.960 0.018 0.000 0.300 216 G HA3 0.312 4.282 3.960 0.018 0.000 0.300 216 G C -1.819 173.098 174.900 0.028 0.000 1.488 216 G CA -0.893 44.106 45.100 -0.168 0.000 0.878 216 G HN 0.645 nan 8.290 nan 0.000 0.618 220 c N 1.294 119.883 118.600 -0.017 0.000 2.955 220 c HA 0.790 5.371 4.570 0.018 0.000 0.229 220 c C 0.033 174.127 174.090 0.007 0.000 1.842 220 c CA -0.237 56.091 56.329 -0.001 0.000 1.539 220 c CB -1.071 41.444 42.510 0.009 0.000 2.869 220 c HN 0.750 nan 8.230 nan 0.000 0.503 221 T N 0.055 114.619 114.554 0.017 0.000 3.393 221 T HA 0.185 4.546 4.350 0.018 0.000 0.359 221 T C -0.393 174.345 174.700 0.064 0.000 1.380 221 T CA -0.425 61.703 62.100 0.046 0.000 1.132 221 T CB 1.338 70.232 68.868 0.043 0.000 1.284 221 T HN -0.053 nan 8.240 nan 0.000 0.477 222 V N 2.564 122.502 119.914 0.040 0.000 2.617 222 V HA 0.356 4.487 4.120 0.018 0.000 0.304 222 V C 1.554 177.626 176.094 -0.037 0.000 1.040 222 V CA 1.725 64.019 62.300 -0.009 0.000 1.149 222 V CB 0.391 32.212 31.823 -0.004 0.000 0.914 222 V HN 1.425 nan 8.190 nan 0.000 0.487 223 G N 3.521 112.222 108.800 -0.165 0.000 2.160 223 G HA2 -0.194 3.777 3.960 0.018 0.000 0.244 223 G HA3 -0.194 3.777 3.960 0.018 0.000 0.244 223 G C -0.050 174.493 174.900 -0.595 0.000 1.022 223 G CA 0.136 45.053 45.100 -0.305 0.000 0.741 223 G HN 0.851 nan 8.290 nan 0.000 0.508 224 H N -1.826 117.081 119.070 -0.271 0.000 3.012 224 H HA 0.652 5.218 4.556 0.018 0.000 0.367 224 H C -0.778 174.287 175.328 -0.437 0.000 1.211 224 H CA -0.636 55.283 56.048 -0.214 0.000 1.139 224 H CB 1.579 31.287 29.762 -0.091 0.000 1.838 224 H HN 0.069 nan 8.280 nan 0.000 0.550 225 F N -0.613 119.381 119.950 0.073 0.000 2.618 225 F HA 0.526 5.064 4.527 0.017 0.000 0.332 225 F C 1.121 176.873 175.800 -0.079 0.000 1.061 225 F CA -0.730 57.275 58.000 0.009 0.000 0.974 225 F CB 1.445 40.433 39.000 -0.020 0.000 1.310 225 F HN 0.543 nan 8.300 nan 0.000 0.491 226 G N 0.350 109.248 108.800 0.163 0.000 2.420 226 G HA2 0.532 4.503 3.960 0.018 0.000 0.284 226 G HA3 0.532 4.503 3.960 0.018 0.000 0.284 226 G C -1.494 173.259 174.900 -0.245 0.000 1.177 226 G CA -0.449 44.609 45.100 -0.070 0.000 0.841 226 G HN 0.424 nan 8.290 nan 0.000 0.527 227 V N 1.837 121.339 119.914 -0.687 0.000 2.459 227 V HA 0.460 4.590 4.120 0.018 0.000 0.295 227 V C -1.000 174.569 176.094 -0.875 0.000 1.029 227 V CA -0.743 61.080 62.300 -0.795 0.000 0.874 227 V CB 0.934 31.900 31.823 -1.429 0.000 0.985 227 V HN 0.635 nan 8.190 nan 0.000 0.438 228 Y N 0.733 120.647 120.300 -0.643 0.000 2.509 228 Y HA 0.512 5.072 4.550 0.017 0.000 0.341 228 Y C 0.877 176.490 175.900 -0.478 0.000 1.038 228 Y CA -0.900 56.841 58.100 -0.598 0.000 1.089 228 Y CB 1.728 39.618 38.460 -0.950 0.000 1.241 228 Y HN 0.541 nan 8.280 nan 0.000 0.468 229 T N 2.864 117.390 114.554 -0.046 0.000 2.870 229 T HA 0.123 4.484 4.350 0.018 0.000 0.300 229 T C 0.264 175.064 174.700 0.167 0.000 0.989 229 T CA -0.458 61.694 62.100 0.087 0.000 1.139 229 T CB 0.063 68.987 68.868 0.094 0.000 0.920 229 T HN 0.387 nan 8.240 nan 0.000 0.537 230 R N 3.716 124.392 120.500 0.294 0.000 2.351 230 R HA 0.175 4.526 4.340 0.018 0.000 0.321 230 R C 0.951 177.497 176.300 0.410 0.000 1.182 230 R CA -0.243 56.098 56.100 0.402 0.000 1.011 230 R CB -0.197 30.301 30.300 0.329 0.000 1.048 230 R HN 0.524 nan 8.270 nan 0.000 0.490 231 V N 2.586 122.733 119.914 0.388 0.000 2.490 231 V HA -0.277 3.853 4.120 0.018 0.000 0.250 231 V C 2.247 178.535 176.094 0.325 0.000 1.061 231 V CA 2.179 64.725 62.300 0.410 0.000 1.064 231 V CB -0.340 31.668 31.823 0.309 0.000 0.670 231 V HN 0.871 nan 8.190 nan 0.000 0.461 232 S N -0.224 115.597 115.700 0.202 0.000 2.420 232 S HA -0.284 4.197 4.470 0.018 0.000 0.237 232 S C 1.747 176.405 174.600 0.097 0.000 1.023 232 S CA 1.216 59.488 58.200 0.120 0.000 0.991 232 S CB -0.437 62.785 63.200 0.037 0.000 0.792 232 S HN 0.618 nan 8.310 nan 0.000 0.488 233 Q N -0.250 119.574 119.800 0.040 0.000 2.482 233 Q HA 0.092 4.442 4.340 0.018 0.000 0.209 233 Q C 0.286 176.112 176.000 -0.291 0.000 0.961 233 Q CA 0.771 56.497 55.803 -0.129 0.000 0.945 233 Q CB -0.170 28.448 28.738 -0.199 0.000 1.012 233 Q HN 0.886 nan 8.270 nan 0.000 0.515 234 Y N -1.670 118.798 120.300 0.280 0.000 2.563 234 Y HA 0.126 4.687 4.550 0.018 0.000 0.250 234 Y C 1.759 177.866 175.900 0.345 0.000 1.126 234 Y CA -0.566 57.735 58.100 0.334 0.000 1.231 234 Y CB 0.367 38.944 38.460 0.194 0.000 1.288 234 Y HN -0.077 nan 8.280 nan 0.000 0.537 235 I N 1.063 121.836 120.570 0.339 0.000 2.091 235 I HA -0.380 3.801 4.170 0.018 0.000 0.240 235 I C 1.825 178.075 176.117 0.222 0.000 1.046 235 I CA 2.079 63.526 61.300 0.245 0.000 1.306 235 I CB -1.182 36.922 38.000 0.175 0.000 1.018 235 I HN 0.393 nan 8.210 nan 0.000 0.404 236 E N -0.448 119.887 120.200 0.224 0.000 2.051 236 E HA -0.273 4.088 4.350 0.018 0.000 0.192 236 E C 2.072 178.809 176.600 0.228 0.000 0.991 236 E CA 1.553 58.061 56.400 0.180 0.000 0.799 236 E CB -0.500 29.294 29.700 0.157 0.000 0.748 236 E HN 0.558 nan 8.360 nan 0.000 0.449 237 W N 1.899 123.309 121.300 0.182 0.000 2.317 237 W HA -0.194 4.476 4.660 0.017 0.000 0.318 237 W C 1.849 178.423 176.519 0.092 0.000 1.227 237 W CA 1.614 59.085 57.345 0.210 0.000 1.269 237 W CB -0.395 29.326 29.460 0.434 0.000 1.155 237 W HN -0.038 nan 8.180 nan 0.000 0.484 238 L N -0.059 121.282 121.223 0.197 0.000 1.994 238 L HA -0.283 4.068 4.340 0.018 0.000 0.208 238 L C 2.687 179.422 176.870 -0.226 0.000 1.071 238 L CA 1.859 56.653 54.840 -0.076 0.000 0.745 238 L CB -1.268 40.839 42.059 0.079 0.000 0.892 238 L HN 0.057 nan 8.230 nan 0.000 0.431 239 Q N -0.013 119.726 119.800 -0.102 0.000 2.084 239 Q HA -0.272 4.078 4.340 0.018 0.000 0.202 239 Q C 2.243 178.139 176.000 -0.173 0.000 0.978 239 Q CA 1.664 57.386 55.803 -0.135 0.000 0.844 239 Q CB -0.208 28.506 28.738 -0.040 0.000 0.898 239 Q HN 0.377 nan 8.270 nan 0.000 0.426 240 K N 1.027 121.346 120.400 -0.136 0.000 2.032 240 K HA -0.170 4.160 4.320 0.018 0.000 0.209 240 K C 2.008 178.474 176.600 -0.224 0.000 1.048 240 K CA 1.094 57.299 56.287 -0.137 0.000 0.927 240 K CB -0.079 32.364 32.500 -0.094 0.000 0.712 240 K HN 0.151 nan 8.250 nan 0.000 0.441 241 L N 0.369 121.375 121.223 -0.361 0.000 2.056 241 L HA -0.139 4.211 4.340 0.018 0.000 0.207 241 L C 2.552 179.113 176.870 -0.515 0.000 1.078 241 L CA 1.109 55.681 54.840 -0.446 0.000 0.749 241 L CB -0.234 41.434 42.059 -0.652 0.000 0.901 241 L HN 0.297 nan 8.230 nan 0.000 0.433 242 M N -0.911 118.259 119.600 -0.716 0.000 2.446 242 M HA -0.160 4.330 4.480 0.018 0.000 0.263 242 M C 1.910 178.031 176.300 -0.297 0.000 1.066 242 M CA 1.453 56.167 55.300 -0.976 0.000 1.087 242 M CB -0.212 31.753 32.600 -1.058 0.000 1.406 242 M HN 0.165 nan 8.290 nan 0.000 0.459 243 R N -0.872 119.512 120.500 -0.194 0.000 2.290 243 R HA 0.169 4.519 4.340 0.018 0.000 0.197 243 R C 0.484 176.772 176.300 -0.021 0.000 0.913 243 R CA -0.116 55.948 56.100 -0.060 0.000 1.040 243 R CB 0.285 30.548 30.300 -0.061 0.000 0.992 243 R HN 0.140 nan 8.270 nan 0.000 0.500 244 S N 1.121 116.793 115.700 -0.047 0.000 2.614 244 S HA 0.096 4.577 4.470 0.018 0.000 0.265 244 S C 0.009 174.643 174.600 0.056 0.000 1.303 244 S CA -0.468 57.725 58.200 -0.012 0.000 1.000 244 S CB 0.996 64.163 63.200 -0.054 0.000 0.935 244 S HN 0.122 nan 8.310 nan 0.000 0.551 245 E N 2.231 122.456 120.200 0.042 0.000 2.343 245 E HA 0.254 4.614 4.350 0.018 0.000 0.269 245 E C -2.200 174.435 176.600 0.058 0.000 1.047 245 E CA -1.788 54.644 56.400 0.054 0.000 0.874 245 E CB -0.017 29.700 29.700 0.030 0.000 1.033 245 E HN 0.368 nan 8.360 nan 0.000 0.409 246 P HA 0.003 nan 4.420 nan 0.000 0.266 246 P C -0.597 176.713 177.300 0.016 0.000 1.195 246 P CA 0.112 63.239 63.100 0.045 0.000 0.768 246 P CB 0.674 32.389 31.700 0.026 0.000 0.838 247 R N 3.297 123.799 120.500 0.003 0.000 2.486 247 R HA 0.306 4.656 4.340 0.018 0.000 0.286 247 R C -1.448 174.835 176.300 -0.029 0.000 0.999 247 R CA -1.817 54.273 56.100 -0.016 0.000 0.993 247 R CB -0.189 30.095 30.300 -0.028 0.000 1.084 247 R HN 0.339 nan 8.270 nan 0.000 0.487 248 P HA -0.199 nan 4.420 nan 0.000 0.206 248 P C 0.619 177.887 177.300 -0.054 0.000 1.142 248 P CA 1.309 64.386 63.100 -0.038 0.000 0.946 248 P CB -0.211 31.467 31.700 -0.037 0.000 0.777 249 G N -1.354 107.402 108.800 -0.074 0.000 2.647 249 G HA2 0.119 4.090 3.960 0.018 0.000 0.271 249 G HA3 0.119 4.090 3.960 0.018 0.000 0.271 249 G C 1.156 175.989 174.900 -0.112 0.000 1.300 249 G CA -0.250 44.788 45.100 -0.104 0.000 0.997 249 G HN 0.072 nan 8.290 nan 0.000 0.533 250 V N -0.200 119.629 119.914 -0.142 0.000 2.374 250 V HA 0.059 4.190 4.120 0.018 0.000 0.241 250 V C 1.259 177.226 176.094 -0.211 0.000 1.034 250 V CA 0.468 62.706 62.300 -0.102 0.000 1.037 250 V CB -0.599 31.257 31.823 0.055 0.000 0.682 250 V HN 0.438 nan 8.190 nan 0.000 0.463 251 L N 1.707 122.640 121.223 -0.484 0.000 2.410 251 L HA 0.434 4.785 4.340 0.018 0.000 0.273 251 L C -0.673 176.010 176.870 -0.311 0.000 1.152 251 L CA 0.220 54.716 54.840 -0.573 0.000 0.855 251 L CB 0.809 42.184 42.059 -1.140 0.000 1.129 251 L HN 0.218 nan 8.230 nan 0.000 0.463 252 L N 5.442 126.551 121.223 -0.189 0.000 2.441 252 L HA 0.563 4.913 4.340 0.018 0.000 0.270 252 L C -1.009 175.846 176.870 -0.024 0.000 0.973 252 L CA -0.471 54.312 54.840 -0.096 0.000 0.842 252 L CB 1.453 43.474 42.059 -0.064 0.000 1.239 252 L HN 0.550 nan 8.230 nan 0.000 0.406 253 R N 4.235 124.736 120.500 0.003 0.000 2.230 253 R HA 0.748 5.099 4.340 0.018 0.000 0.337 253 R C -0.354 176.019 176.300 0.122 0.000 1.063 253 R CA -0.011 56.137 56.100 0.080 0.000 0.935 253 R CB 1.066 31.401 30.300 0.059 0.000 1.121 253 R HN 0.734 nan 8.270 nan 0.000 0.486 254 A N 5.493 128.447 122.820 0.224 0.000 2.309 254 A HA 0.562 4.893 4.320 0.018 0.000 0.298 254 A C -2.151 175.677 177.584 0.405 0.000 1.165 254 A CA -1.746 50.441 52.037 0.251 0.000 0.821 254 A CB 0.147 19.224 19.000 0.128 0.000 1.102 254 A HN 0.456 nan 8.150 nan 0.000 0.500 255 P HA 0.203 nan 4.420 nan 0.000 0.267 255 P C -0.989 176.568 177.300 0.428 0.000 1.200 255 P CA 0.484 63.739 63.100 0.259 0.000 0.772 255 P CB 0.369 32.154 31.700 0.142 0.000 0.855 256 F N 3.036 123.026 119.950 0.066 0.000 2.588 256 F HA 0.467 5.005 4.527 0.018 0.000 0.314 256 F C -2.379 173.363 175.800 -0.097 0.000 1.134 256 F CA -2.263 55.700 58.000 -0.060 0.000 0.961 256 F CB 0.849 39.578 39.000 -0.451 0.000 1.239 256 F HN 0.220 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.451 63.100 -1.081 0.000 0.800 257 P CB 0.000 31.327 31.700 -0.622 0.000 0.726