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 1wss_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 0.000 176.138 176.117 0.034 0.000 1.063 16 I CA 0.000 61.324 61.300 0.039 0.000 1.566 16 I CB 0.000 38.008 38.000 0.013 0.000 1.214 17 V N 4.446 124.389 119.914 0.048 0.000 2.370 17 V HA 0.659 4.789 4.120 0.017 0.000 0.279 17 V C 1.113 177.224 176.094 0.028 0.000 1.029 17 V CA 0.548 62.868 62.300 0.034 0.000 0.870 17 V CB 1.188 33.033 31.823 0.036 0.000 0.984 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.794 112.598 108.800 0.007 0.000 2.198 18 G HA2 -0.123 3.848 3.960 0.017 0.000 0.257 18 G HA3 -0.123 3.848 3.960 0.017 0.000 0.257 18 G C 0.391 175.287 174.900 -0.005 0.000 1.042 18 G CA 0.208 45.301 45.100 -0.011 0.000 0.791 18 G HN 1.277 nan 8.290 nan 0.000 0.502 19 G N -1.144 107.658 108.800 0.004 0.000 2.990 19 G HA2 0.786 4.757 3.960 0.017 0.000 0.208 19 G HA3 0.786 4.757 3.960 0.017 0.000 0.208 19 G C -0.320 174.573 174.900 -0.010 0.000 1.334 19 G CA -0.595 44.508 45.100 0.004 0.000 1.024 19 G HN 0.433 nan 8.290 nan 0.000 0.574 20 K N -1.179 119.211 120.400 -0.016 0.000 2.480 20 K HA 0.519 4.850 4.320 0.017 0.000 0.258 20 K C -0.971 175.608 176.600 -0.035 0.000 0.990 20 K CA -0.796 55.478 56.287 -0.021 0.000 0.857 20 K CB 2.799 35.289 32.500 -0.016 0.000 1.384 20 K HN 0.228 nan 8.250 nan 0.000 0.446 21 V N 1.297 121.194 119.914 -0.027 0.000 2.673 21 V HA -0.077 4.054 4.120 0.017 0.000 0.303 21 V C 0.138 176.222 176.094 -0.017 0.000 1.046 21 V CA -0.287 61.997 62.300 -0.027 0.000 1.126 21 V CB 0.819 32.648 31.823 0.010 0.000 0.934 21 V HN 0.808 nan 8.190 nan 0.000 0.487 22 c N 8.770 127.352 118.600 -0.030 0.000 2.349 22 c HA 0.385 4.965 4.570 0.017 0.000 0.348 22 c C -1.970 172.134 174.090 0.024 0.000 1.223 22 c CA -1.999 54.302 56.329 -0.047 0.000 1.746 22 c CB -0.308 42.130 42.510 -0.120 0.000 2.360 22 c HN 0.787 nan 8.230 nan 0.000 0.533 23 P HA -0.056 nan 4.420 nan 0.000 0.261 23 P C -0.490 176.706 177.300 -0.174 0.000 1.165 23 P CA 0.546 63.607 63.100 -0.064 0.000 0.759 23 P CB 0.358 32.011 31.700 -0.080 0.000 0.772 24 K N 3.293 123.450 120.400 -0.405 0.000 2.440 24 K HA 0.037 4.367 4.320 0.017 0.000 0.275 24 K C 1.214 177.671 176.600 -0.237 0.000 1.082 24 K CA 1.205 57.148 56.287 -0.572 0.000 1.135 24 K CB -0.932 31.128 32.500 -0.733 0.000 0.864 24 K HN 0.789 nan 8.250 nan 0.000 0.479 25 G N 3.663 112.352 108.800 -0.185 0.000 2.213 25 G HA2 -0.239 3.732 3.960 0.017 0.000 0.226 25 G HA3 -0.239 3.732 3.960 0.017 0.000 0.226 25 G C 0.487 175.171 174.900 -0.359 0.000 0.992 25 G CA 0.257 45.185 45.100 -0.287 0.000 0.632 25 G HN 0.741 nan 8.290 nan 0.000 0.511 26 E N -0.806 119.200 120.200 -0.324 0.000 2.479 26 E HA 0.284 4.645 4.350 0.017 0.000 0.193 26 E C 0.432 176.698 176.600 -0.557 0.000 1.049 26 E CA 0.433 56.600 56.400 -0.387 0.000 0.870 26 E CB 0.209 29.749 29.700 -0.266 0.000 0.944 26 E HN 0.418 nan 8.360 nan 0.000 0.492 27 c N 1.391 119.653 118.600 -0.565 0.000 3.074 27 c HA 0.180 4.761 4.570 0.017 0.000 0.224 27 c C -1.389 172.245 174.090 -0.759 0.000 1.988 27 c CA -0.965 54.933 56.329 -0.717 0.000 1.470 27 c CB 0.181 42.460 42.510 -0.385 0.000 2.762 27 c HN 0.303 nan 8.230 nan 0.000 0.502 28 P HA -0.134 nan 4.420 nan 0.000 0.224 28 P C 0.639 177.764 177.300 -0.291 0.000 1.142 28 P CA 1.593 64.380 63.100 -0.522 0.000 0.778 28 P CB -0.027 31.370 31.700 -0.506 0.000 0.764 29 W N -1.002 120.291 121.300 -0.011 0.000 3.220 29 W HA 0.449 5.122 4.660 0.021 0.000 0.328 29 W C 0.660 177.216 176.519 0.062 0.000 1.205 29 W CA -0.752 56.612 57.345 0.032 0.000 1.773 29 W CB -1.450 28.024 29.460 0.023 0.000 1.086 29 W HN -0.159 nan 8.180 nan 0.000 0.622 30 Q N 2.271 122.161 119.800 0.150 0.000 2.337 30 Q HA 0.323 4.673 4.340 0.017 0.000 0.270 30 Q C -0.686 175.470 176.000 0.260 0.000 1.002 30 Q CA 0.270 56.188 55.803 0.192 0.000 0.888 30 Q CB 1.022 29.772 28.738 0.020 0.000 1.222 30 Q HN 0.105 nan 8.270 nan 0.000 0.400 31 V N 4.957 125.049 119.914 0.296 0.000 2.680 31 V HA 0.466 4.596 4.120 0.017 0.000 0.309 31 V C -0.969 175.325 176.094 0.333 0.000 1.052 31 V CA -1.042 61.424 62.300 0.276 0.000 0.908 31 V CB 1.723 33.676 31.823 0.216 0.000 1.001 31 V HN 0.787 nan 8.190 nan 0.000 0.431 32 L N 5.179 126.528 121.223 0.210 0.000 2.296 32 L HA 0.599 4.950 4.340 0.017 0.000 0.286 32 L C -0.826 176.062 176.870 0.030 0.000 1.023 32 L CA 0.069 54.948 54.840 0.065 0.000 0.812 32 L CB 1.112 42.994 42.059 -0.294 0.000 1.223 32 L HN 0.537 nan 8.230 nan 0.000 0.421 33 L N 6.493 127.735 121.223 0.031 0.000 2.282 33 L HA 0.528 4.878 4.340 0.017 0.000 0.288 33 L C -0.793 176.054 176.870 -0.039 0.000 1.033 33 L CA -0.504 54.346 54.840 0.017 0.000 0.807 33 L CB 1.454 43.529 42.059 0.026 0.000 1.209 33 L HN 0.592 nan 8.230 nan 0.000 0.423 34 L N 4.025 125.229 121.223 -0.032 0.000 2.354 34 L HA 0.732 5.082 4.340 0.017 0.000 0.269 34 L C -0.363 176.481 176.870 -0.045 0.000 1.005 34 L CA -0.702 54.105 54.840 -0.056 0.000 0.819 34 L CB 2.406 44.429 42.059 -0.060 0.000 1.311 34 L HN 0.322 nan 8.230 nan 0.000 0.423 38 G N 0.517 109.290 108.800 -0.044 0.000 2.184 38 G HA2 -0.230 3.740 3.960 0.017 0.000 0.264 38 G HA3 -0.230 3.740 3.960 0.017 0.000 0.264 38 G C 0.261 175.128 174.900 -0.055 0.000 0.975 38 G CA 0.451 45.524 45.100 -0.044 0.000 0.642 38 G HN 0.739 nan 8.290 nan 0.000 0.536 39 A N -0.163 122.620 122.820 -0.060 0.000 2.303 39 A HA 0.755 5.085 4.320 0.017 0.000 0.317 39 A C 0.479 178.014 177.584 -0.081 0.000 1.149 39 A CA 0.372 52.369 52.037 -0.067 0.000 0.822 39 A CB 0.715 19.679 19.000 -0.061 0.000 1.131 39 A HN 0.666 nan 8.150 nan 0.000 0.493 40 Q N 0.448 120.195 119.800 -0.089 0.000 2.315 40 Q HA 0.220 4.571 4.340 0.017 0.000 0.289 40 Q C -0.028 175.924 176.000 -0.081 0.000 1.044 40 Q CA 0.241 55.986 55.803 -0.098 0.000 0.920 40 Q CB 0.494 29.172 28.738 -0.100 0.000 1.214 40 Q HN 0.764 nan 8.270 nan 0.000 0.392 41 L N 3.319 124.491 121.223 -0.085 0.000 2.664 41 L HA 0.405 4.756 4.340 0.017 0.000 0.198 41 L C -0.715 176.090 176.870 -0.109 0.000 1.057 41 L CA 0.581 55.354 54.840 -0.111 0.000 0.871 41 L CB 1.238 43.203 42.059 -0.157 0.000 1.364 41 L HN 0.777 nan 8.230 nan 0.000 0.483 42 c N -1.707 116.847 118.600 -0.078 0.000 3.284 42 c HA 0.747 5.327 4.570 0.017 0.000 0.348 42 c C 0.414 174.542 174.090 0.064 0.000 1.448 42 c CA -0.542 55.760 56.329 -0.046 0.000 1.223 42 c CB 0.966 43.368 42.510 -0.179 0.000 1.588 42 c HN 0.555 nan 8.230 nan 0.000 0.451 43 G N -0.542 108.320 108.800 0.105 0.000 2.642 43 G HA2 0.811 4.781 3.960 0.017 0.000 0.291 43 G HA3 0.811 4.781 3.960 0.017 0.000 0.291 43 G C -0.325 174.674 174.900 0.165 0.000 1.345 43 G CA 0.181 45.399 45.100 0.196 0.000 1.043 43 G HN 1.557 nan 8.290 nan 0.000 0.528 44 G N -2.513 106.409 108.800 0.203 0.000 2.506 44 G HA2 0.543 4.513 3.960 0.017 0.000 0.292 44 G HA3 0.543 4.513 3.960 0.017 0.000 0.292 44 G C -1.454 173.580 174.900 0.224 0.000 1.425 44 G CA -0.340 44.879 45.100 0.199 0.000 0.788 44 G HN 0.768 nan 8.290 nan 0.000 0.490 45 T N 0.549 115.234 114.554 0.219 0.000 2.928 45 T HA 0.474 4.834 4.350 0.017 0.000 0.296 45 T C -0.828 174.008 174.700 0.226 0.000 1.000 45 T CA -0.388 61.852 62.100 0.234 0.000 0.989 45 T CB 1.747 70.726 68.868 0.186 0.000 1.005 45 T HN 0.605 nan 8.240 nan 0.000 0.442 46 L N 5.237 126.614 121.223 0.257 0.000 2.319 46 L HA 0.506 4.856 4.340 0.017 0.000 0.280 46 L C 0.844 177.840 176.870 0.209 0.000 1.099 46 L CA 0.015 54.995 54.840 0.233 0.000 0.828 46 L CB 0.186 42.386 42.059 0.235 0.000 1.150 46 L HN 0.798 nan 8.230 nan 0.000 0.442 47 I N 0.857 121.546 120.570 0.198 0.000 4.082 47 I HA 0.475 4.655 4.170 0.017 0.000 0.337 47 I C -0.471 175.747 176.117 0.168 0.000 1.352 47 I CA -0.306 61.090 61.300 0.160 0.000 1.097 47 I CB -0.038 38.048 38.000 0.144 0.000 1.048 47 I HN 0.701 nan 8.210 nan 0.000 0.393 48 N N -0.927 117.894 118.700 0.202 0.000 3.322 48 N HA 0.030 4.780 4.740 0.017 0.000 0.233 48 N C 0.440 176.055 175.510 0.175 0.000 1.399 48 N CA -0.003 53.162 53.050 0.192 0.000 0.894 48 N CB 0.462 39.088 38.487 0.231 0.000 1.440 48 N HN -0.025 nan 8.380 nan 0.000 0.503 49 T N -2.083 112.550 114.554 0.131 0.000 2.996 49 T HA -0.018 4.342 4.350 0.017 0.000 0.271 49 T C 1.066 175.786 174.700 0.033 0.000 1.126 49 T CA 1.285 63.434 62.100 0.083 0.000 1.103 49 T CB -0.583 68.321 68.868 0.059 0.000 0.870 49 T HN 0.550 nan 8.240 nan 0.000 0.528 50 I N -2.527 118.055 120.570 0.020 0.000 4.456 50 I HA 0.365 4.545 4.170 0.017 0.000 0.329 50 I C -0.183 175.716 176.117 -0.363 0.000 1.313 50 I CA -0.628 60.547 61.300 -0.207 0.000 1.205 50 I CB 0.634 38.430 38.000 -0.339 0.000 1.179 50 I HN 0.190 nan 8.210 nan 0.000 0.419 51 W N 0.729 122.058 121.300 0.047 0.000 2.666 51 W HA 0.623 5.294 4.660 0.018 0.000 0.334 51 W C -0.759 175.806 176.519 0.077 0.000 1.051 51 W CA -0.753 56.623 57.345 0.051 0.000 1.224 51 W CB 1.490 30.973 29.460 0.038 0.000 1.405 51 W HN -0.469 nan 8.180 nan 0.000 0.513 52 V N 3.298 123.412 119.914 0.334 0.000 2.577 52 V HA 0.413 4.544 4.120 0.017 0.000 0.303 52 V C -0.539 175.708 176.094 0.254 0.000 1.042 52 V CA -1.138 61.314 62.300 0.254 0.000 0.872 52 V CB 1.614 33.557 31.823 0.200 0.000 0.998 52 V HN 0.303 nan 8.190 nan 0.000 0.423 53 V N 3.780 123.829 119.914 0.224 0.000 2.465 53 V HA 0.716 4.846 4.120 0.017 0.000 0.279 53 V C 0.327 176.537 176.094 0.193 0.000 1.045 53 V CA 0.340 62.761 62.300 0.203 0.000 0.938 53 V CB 1.507 33.441 31.823 0.184 0.000 0.986 53 V HN 0.991 nan 8.190 nan 0.000 0.467 54 S N 3.130 118.943 115.700 0.188 0.000 2.880 54 S HA 0.885 5.366 4.470 0.017 0.000 0.308 54 S C -0.615 174.060 174.600 0.125 0.000 1.195 54 S CA 0.072 58.376 58.200 0.172 0.000 0.866 54 S CB 1.736 65.075 63.200 0.231 0.000 1.254 54 S HN 1.091 nan 8.310 nan 0.000 0.571 55 A N 0.378 123.233 122.820 0.058 0.000 2.303 55 A HA 0.798 5.128 4.320 0.017 0.000 0.317 55 A C 1.035 178.601 177.584 -0.031 0.000 1.149 55 A CA 0.095 52.115 52.037 -0.028 0.000 0.822 55 A CB 0.630 19.558 19.000 -0.120 0.000 1.131 55 A HN 1.308 nan 8.150 nan 0.000 0.493 56 A N 0.799 123.536 122.820 -0.138 0.000 1.897 56 A HA -0.080 4.251 4.320 0.017 0.000 0.215 56 A C 1.778 179.235 177.584 -0.213 0.000 1.181 56 A CA 1.578 53.458 52.037 -0.262 0.000 0.620 56 A CB -1.017 17.413 19.000 -0.950 0.000 0.821 56 A HN 1.095 nan 8.150 nan 0.000 0.443 57 H N -1.322 117.638 119.070 -0.183 0.000 2.543 57 H HA -0.102 4.464 4.556 0.018 0.000 0.286 57 H C 1.679 176.979 175.328 -0.046 0.000 1.037 57 H CA 1.387 57.463 56.048 0.047 0.000 1.250 57 H CB -0.929 28.911 29.762 0.129 0.000 1.373 57 H HN 0.393 nan 8.280 nan 0.000 0.580 58 c N 0.753 118.982 118.600 -0.618 0.000 2.430 58 c HA 0.048 4.628 4.570 0.017 0.000 0.288 58 c C 0.583 174.150 174.090 -0.871 0.000 1.448 58 c CA 0.200 56.051 56.329 -0.796 0.000 1.784 58 c CB -1.567 40.344 42.510 -0.998 0.000 1.776 58 c HN 0.308 nan 8.230 nan 0.000 0.547 59 F N 0.242 120.154 119.950 -0.064 0.000 2.538 59 F HA 0.336 4.873 4.527 0.017 0.000 0.325 59 F C 0.519 176.356 175.800 0.062 0.000 1.066 59 F CA -1.191 56.788 58.000 -0.035 0.000 0.946 59 F CB 0.139 39.202 39.000 0.105 0.000 1.199 59 F HN -0.136 nan 8.300 nan 0.000 0.473 60 N N 1.826 120.417 118.700 -0.182 0.000 3.054 60 N HA -0.247 4.503 4.740 0.017 0.000 0.305 60 N C 0.261 175.722 175.510 -0.082 0.000 1.084 60 N CA 0.557 53.569 53.050 -0.065 0.000 0.842 60 N CB -0.453 38.004 38.487 -0.050 0.000 0.953 60 N HN 0.710 nan 8.380 nan 0.000 0.625 61 W N 0.051 121.372 121.300 0.035 0.000 2.632 61 W HA -0.047 4.624 4.660 0.019 0.000 0.248 61 W C 1.757 178.286 176.519 0.017 0.000 1.259 61 W CA -0.054 57.312 57.345 0.034 0.000 1.288 61 W CB 0.143 29.615 29.460 0.021 0.000 1.136 61 W HN 0.227 nan 8.180 nan 0.000 0.640 62 R N -0.366 120.235 120.500 0.168 0.000 2.334 62 R HA 0.092 4.442 4.340 0.017 0.000 0.216 62 R C 0.256 176.580 176.300 0.041 0.000 0.905 62 R CA 0.395 56.551 56.100 0.093 0.000 1.064 62 R CB -0.377 29.962 30.300 0.065 0.000 1.046 62 R HN 0.177 nan 8.270 nan 0.000 0.508 63 N N 0.177 118.892 118.700 0.025 0.000 2.238 63 N HA 0.158 4.908 4.740 0.017 0.000 0.222 63 N C -0.422 175.085 175.510 -0.005 0.000 1.133 63 N CA 0.037 53.083 53.050 -0.006 0.000 0.854 63 N CB 0.518 38.988 38.487 -0.028 0.000 1.041 63 N HN -0.013 nan 8.380 nan 0.000 0.510 64 L N 1.274 122.514 121.223 0.027 0.000 2.260 64 L HA 0.365 4.716 4.340 0.017 0.000 0.289 64 L C -0.413 176.484 176.870 0.046 0.000 1.057 64 L CA -0.216 54.655 54.840 0.051 0.000 0.811 64 L CB 0.768 42.903 42.059 0.126 0.000 1.184 64 L HN -0.052 nan 8.230 nan 0.000 0.429 65 I N 2.926 123.514 120.570 0.029 0.000 2.530 65 I HA 0.561 4.742 4.170 0.017 0.000 0.297 65 I C 0.129 176.266 176.117 0.034 0.000 1.011 65 I CA -0.537 60.776 61.300 0.022 0.000 1.107 65 I CB 1.970 39.968 38.000 -0.003 0.000 1.285 65 I HN 0.546 nan 8.210 nan 0.000 0.436 66 A N 6.359 129.205 122.820 0.042 0.000 2.318 66 A HA 0.754 5.084 4.320 0.017 0.000 0.317 66 A C -0.847 176.763 177.584 0.044 0.000 1.159 66 A CA -0.487 51.585 52.037 0.057 0.000 0.799 66 A CB 1.217 20.266 19.000 0.081 0.000 1.194 66 A HN 0.395 nan 8.150 nan 0.000 0.479 67 V N 3.513 123.450 119.914 0.038 0.000 2.459 67 V HA 0.527 4.657 4.120 0.017 0.000 0.295 67 V C -0.532 175.608 176.094 0.076 0.000 1.029 67 V CA -0.430 61.889 62.300 0.033 0.000 0.874 67 V CB 1.199 33.012 31.823 -0.016 0.000 0.985 67 V HN 0.790 nan 8.190 nan 0.000 0.438 68 L N 2.522 123.795 121.223 0.083 0.000 2.319 68 L HA 0.870 5.220 4.340 0.017 0.000 0.267 68 L C 1.096 178.031 176.870 0.108 0.000 1.011 68 L CA 0.664 55.571 54.840 0.113 0.000 0.818 68 L CB 1.519 43.640 42.059 0.104 0.000 1.316 68 L HN 0.873 nan 8.230 nan 0.000 0.432 69 G N -0.119 108.756 108.800 0.126 0.000 2.153 69 G HA2 -0.211 3.760 3.960 0.017 0.000 0.252 69 G HA3 -0.211 3.760 3.960 0.017 0.000 0.252 69 G C 0.362 175.350 174.900 0.148 0.000 0.994 69 G CA -0.028 45.147 45.100 0.125 0.000 0.698 69 G HN 0.453 nan 8.290 nan 0.000 0.521 70 E N -1.242 119.080 120.200 0.203 0.000 2.345 70 E HA 0.576 4.937 4.350 0.017 0.000 0.259 70 E C 0.835 177.697 176.600 0.437 0.000 1.117 70 E CA 0.039 56.583 56.400 0.240 0.000 0.913 70 E CB 1.328 31.102 29.700 0.123 0.000 1.057 70 E HN 0.552 nan 8.360 nan 0.000 0.432 71 H N -0.375 118.873 119.070 0.296 0.000 2.170 71 H HA 0.080 4.643 4.556 0.012 0.000 0.131 71 H C -0.912 174.619 175.328 0.338 0.000 1.173 71 H CA 0.001 56.236 56.048 0.312 0.000 1.147 71 H CB 0.268 30.113 29.762 0.139 0.000 0.697 71 H HN 0.365 nan 8.280 nan 0.000 0.259 72 D N 1.816 122.247 120.400 0.053 0.000 2.412 72 D HA 0.134 4.784 4.640 0.017 0.000 0.224 72 D C 0.968 177.220 176.300 -0.080 0.000 1.093 72 D CA -0.246 53.724 54.000 -0.051 0.000 0.850 72 D CB 0.926 41.730 40.800 0.007 0.000 1.046 72 D HN 0.507 nan 8.370 nan 0.000 0.507 73 L N 2.656 123.801 121.223 -0.129 0.000 2.642 73 L HA -0.115 4.235 4.340 0.017 0.000 0.236 73 L C 1.804 178.540 176.870 -0.224 0.000 1.169 73 L CA 0.702 55.394 54.840 -0.246 0.000 0.851 73 L CB -0.454 41.423 42.059 -0.304 0.000 0.968 73 L HN 0.327 nan 8.230 nan 0.000 0.453 74 S N -2.224 113.377 115.700 -0.165 0.000 2.539 74 S HA 0.101 4.582 4.470 0.017 0.000 0.221 74 S C 0.397 174.897 174.600 -0.168 0.000 0.987 74 S CA -0.506 57.601 58.200 -0.155 0.000 0.929 74 S CB 0.321 63.468 63.200 -0.088 0.000 0.832 74 S HN 0.450 nan 8.310 nan 0.000 0.492 75 E N 1.116 121.203 120.200 -0.189 0.000 2.281 75 E HA 0.224 4.584 4.350 0.017 0.000 0.266 75 E C -1.433 175.078 176.600 -0.148 0.000 0.893 75 E CA -0.625 55.692 56.400 -0.138 0.000 0.798 75 E CB 0.864 30.541 29.700 -0.039 0.000 1.245 75 E HN 0.375 nan 8.360 nan 0.000 0.410 76 H N 2.940 122.001 119.070 -0.015 0.000 2.610 76 H HA 0.249 4.800 4.556 -0.009 0.000 0.336 76 H C -0.413 174.903 175.328 -0.019 0.000 1.087 76 H CA 0.172 56.208 56.048 -0.020 0.000 1.405 76 H CB 1.307 31.053 29.762 -0.027 0.000 1.460 76 H HN 0.623 nan 8.280 nan 0.000 0.538 77 D N -0.486 119.981 120.400 0.111 0.000 2.610 77 D HA 0.180 4.831 4.640 0.017 0.000 0.271 77 D C 1.139 177.439 176.300 0.001 0.000 1.174 77 D CA -0.826 53.192 54.000 0.030 0.000 0.949 77 D CB 0.186 40.979 40.800 -0.012 0.000 1.430 77 D HN 0.446 nan 8.370 nan 0.000 0.467 78 G N -0.882 107.897 108.800 -0.035 0.000 2.708 78 G HA2 -0.103 3.868 3.960 0.017 0.000 0.210 78 G HA3 -0.103 3.868 3.960 0.017 0.000 0.210 78 G C 0.382 175.245 174.900 -0.062 0.000 1.141 78 G CA 0.238 45.311 45.100 -0.044 0.000 0.788 78 G HN 0.500 nan 8.290 nan 0.000 0.531 79 D N 0.361 120.702 120.400 -0.098 0.000 2.333 79 D HA 0.015 4.666 4.640 0.017 0.000 0.208 79 D C 0.685 176.977 176.300 -0.014 0.000 0.984 79 D CA 0.230 54.164 54.000 -0.110 0.000 0.873 79 D CB 0.400 41.029 40.800 -0.285 0.000 0.935 79 D HN 0.413 nan 8.370 nan 0.000 0.521 80 E N 1.288 121.493 120.200 0.007 0.000 2.344 80 E HA 0.168 4.528 4.350 0.017 0.000 0.270 80 E C -0.054 176.559 176.600 0.023 0.000 1.021 80 E CA 0.303 56.725 56.400 0.036 0.000 0.887 80 E CB 0.735 30.474 29.700 0.064 0.000 0.997 80 E HN 0.068 nan 8.360 nan 0.000 0.429 81 Q N 1.672 121.491 119.800 0.032 0.000 2.292 81 Q HA 0.372 4.723 4.340 0.017 0.000 0.270 81 Q C -1.150 174.865 176.000 0.025 0.000 1.024 81 Q CA -0.537 55.281 55.803 0.025 0.000 0.768 81 Q CB 2.328 31.086 28.738 0.034 0.000 1.250 81 Q HN 0.353 nan 8.270 nan 0.000 0.447 82 S N 2.078 117.785 115.700 0.012 0.000 2.549 82 S HA 0.662 5.142 4.470 0.017 0.000 0.297 82 S C -0.618 173.992 174.600 0.017 0.000 1.115 82 S CA -0.767 57.440 58.200 0.011 0.000 1.059 82 S CB 0.843 64.040 63.200 -0.006 0.000 1.046 82 S HN 0.348 nan 8.310 nan 0.000 0.506 83 R N 1.708 122.222 120.500 0.024 0.000 2.566 83 R HA 0.323 4.673 4.340 0.017 0.000 0.271 83 R C -0.972 175.348 176.300 0.033 0.000 1.071 83 R CA -0.676 55.444 56.100 0.034 0.000 0.915 83 R CB 1.443 31.766 30.300 0.037 0.000 1.228 83 R HN 0.617 nan 8.270 nan 0.000 0.449 84 R N 0.675 121.193 120.500 0.030 0.000 2.590 84 R HA 0.225 4.576 4.340 0.017 0.000 0.274 84 R C 0.028 176.356 176.300 0.048 0.000 1.061 84 R CA -0.256 55.853 56.100 0.015 0.000 1.081 84 R CB 0.641 30.909 30.300 -0.054 0.000 0.984 84 R HN 0.192 nan 8.270 nan 0.000 0.448 85 V N 3.583 123.527 119.914 0.050 0.000 2.405 85 V HA 0.063 4.193 4.120 0.017 0.000 0.264 85 V C 1.065 177.189 176.094 0.051 0.000 1.048 85 V CA 0.301 62.634 62.300 0.055 0.000 0.966 85 V CB 0.787 32.664 31.823 0.089 0.000 1.015 85 V HN 0.998 nan 8.190 nan 0.000 0.477 86 A N 4.286 127.125 122.820 0.031 0.000 2.067 86 A HA 0.083 4.414 4.320 0.017 0.000 0.217 86 A C 0.896 178.483 177.584 0.006 0.000 1.156 86 A CA 0.707 52.766 52.037 0.036 0.000 0.683 86 A CB 0.087 19.107 19.000 0.034 0.000 0.808 86 A HN 0.763 nan 8.150 nan 0.000 0.455 87 Q N -1.102 118.689 119.800 -0.016 0.000 2.352 87 Q HA 0.510 4.861 4.340 0.017 0.000 0.270 87 Q C -2.331 173.658 176.000 -0.017 0.000 1.006 87 Q CA -0.444 55.350 55.803 -0.016 0.000 0.880 87 Q CB 2.220 30.948 28.738 -0.017 0.000 1.392 87 Q HN 0.032 nan 8.270 nan 0.000 0.401 88 V N 5.327 125.204 119.914 -0.061 0.000 2.349 88 V HA 0.469 4.600 4.120 0.017 0.000 0.284 88 V C -0.484 175.542 176.094 -0.114 0.000 1.014 88 V CA -0.421 61.786 62.300 -0.154 0.000 0.826 88 V CB 1.348 32.980 31.823 -0.319 0.000 1.009 88 V HN 0.660 nan 8.190 nan 0.000 0.431 89 I N 6.277 126.829 120.570 -0.031 0.000 2.312 89 I HA 0.504 4.684 4.170 0.017 0.000 0.290 89 I C -0.383 175.822 176.117 0.147 0.000 1.008 89 I CA -0.184 61.129 61.300 0.020 0.000 1.226 89 I CB 1.277 39.255 38.000 -0.036 0.000 1.371 89 I HN 0.405 nan 8.210 nan 0.000 0.468 90 I N 7.722 128.393 120.570 0.168 0.000 2.530 90 I HA 0.403 4.583 4.170 0.017 0.000 0.297 90 I C -2.350 173.943 176.117 0.293 0.000 1.011 90 I CA -2.350 59.066 61.300 0.194 0.000 1.107 90 I CB 2.366 40.401 38.000 0.058 0.000 1.285 90 I HN 0.209 nan 8.210 nan 0.000 0.436 91 P HA 0.064 nan 4.420 nan 0.000 0.265 91 P C 0.197 177.537 177.300 0.067 0.000 1.193 91 P CA 0.193 63.261 63.100 -0.052 0.000 0.765 91 P CB 0.602 31.920 31.700 -0.637 0.000 0.823 92 S N 1.053 116.820 115.700 0.112 0.000 2.469 92 S HA -0.113 4.367 4.470 0.017 0.000 0.238 92 S C 1.596 176.213 174.600 0.029 0.000 0.998 92 S CA 1.732 59.983 58.200 0.085 0.000 0.957 92 S CB -0.863 62.392 63.200 0.092 0.000 0.764 92 S HN 0.674 nan 8.310 nan 0.000 0.514 93 T N -1.687 112.832 114.554 -0.058 0.000 3.081 93 T HA 0.090 4.450 4.350 0.017 0.000 0.255 93 T C 0.442 175.131 174.700 -0.019 0.000 1.113 93 T CA -0.198 61.841 62.100 -0.101 0.000 1.082 93 T CB -0.462 68.214 68.868 -0.320 0.000 0.939 93 T HN 0.367 nan 8.240 nan 0.000 0.506 94 Y N 2.154 122.402 120.300 -0.087 0.000 2.425 94 Y HA 0.461 5.021 4.550 0.018 0.000 0.331 94 Y C -0.713 175.195 175.900 0.012 0.000 1.157 94 Y CA -1.086 57.007 58.100 -0.012 0.000 1.372 94 Y CB 0.720 39.167 38.460 -0.020 0.000 1.253 94 Y HN -0.060 nan 8.280 nan 0.000 0.536 95 V N 8.912 128.257 119.914 -0.949 0.000 2.378 95 V HA 0.316 4.447 4.120 0.017 0.000 0.288 95 V C -2.248 173.317 176.094 -0.881 0.000 1.016 95 V CA -2.312 59.593 62.300 -0.658 0.000 0.840 95 V CB 1.361 32.979 31.823 -0.341 0.000 0.994 95 V HN 0.760 nan 8.190 nan 0.000 0.431 96 P HA 0.123 nan 4.420 nan 0.000 0.263 96 P C 1.075 178.318 177.300 -0.095 0.000 1.175 96 P CA 1.698 64.770 63.100 -0.047 0.000 0.761 96 P CB 0.519 32.282 31.700 0.105 0.000 0.794 97 G N 1.259 110.061 108.800 0.002 0.000 2.205 97 G HA2 -0.245 3.726 3.960 0.017 0.000 0.261 97 G HA3 -0.245 3.726 3.960 0.017 0.000 0.261 97 G C 0.489 175.311 174.900 -0.130 0.000 0.980 97 G CA 0.630 45.705 45.100 -0.043 0.000 0.632 97 G HN 0.811 nan 8.290 nan 0.000 0.533 98 T N -3.328 111.096 114.554 -0.218 0.000 2.893 98 T HA 0.697 5.058 4.350 0.017 0.000 0.281 98 T C 1.478 176.016 174.700 -0.271 0.000 1.027 98 T CA 1.225 63.159 62.100 -0.277 0.000 0.953 98 T CB 1.476 70.157 68.868 -0.313 0.000 1.434 98 T HN 0.848 nan 8.240 nan 0.000 0.597 99 T N -3.089 111.249 114.554 -0.359 0.000 2.987 99 T HA 0.262 4.622 4.350 0.017 0.000 0.248 99 T C 0.768 175.361 174.700 -0.178 0.000 0.997 99 T CA -0.309 61.538 62.100 -0.423 0.000 1.013 99 T CB -0.730 67.461 68.868 -1.130 0.000 1.077 99 T HN 0.640 nan 8.240 nan 0.000 0.483 100 N N 1.466 120.067 118.700 -0.165 0.000 2.441 100 N HA -0.055 4.696 4.740 0.017 0.000 0.251 100 N C -0.425 175.071 175.510 -0.023 0.000 1.242 100 N CA -0.038 52.933 53.050 -0.132 0.000 0.898 100 N CB 0.039 38.424 38.487 -0.170 0.000 1.100 100 N HN 0.353 nan 8.380 nan 0.000 0.443 101 H N 0.080 119.150 119.070 0.000 0.000 2.791 101 H HA -0.177 4.390 4.556 0.017 0.000 0.302 101 H C -0.741 174.511 175.328 -0.126 0.000 1.198 101 H CA 0.492 56.444 56.048 -0.161 0.000 1.145 101 H CB -1.437 28.165 29.762 -0.267 0.000 1.385 101 H HN 0.621 nan 8.280 nan 0.000 0.409 102 D N 1.045 121.472 120.400 0.045 0.000 2.541 102 D HA 0.360 5.010 4.640 0.017 0.000 0.231 102 D C 0.413 176.631 176.300 -0.137 0.000 1.163 102 D CA 0.196 54.205 54.000 0.016 0.000 1.077 102 D CB -0.514 40.393 40.800 0.179 0.000 1.110 102 D HN 0.509 nan 8.370 nan 0.000 0.499 103 I N 0.674 121.068 120.570 -0.294 0.000 2.913 103 I HA 0.650 4.830 4.170 0.017 0.000 0.302 103 I C -1.878 174.159 176.117 -0.134 0.000 1.246 103 I CA -0.698 60.445 61.300 -0.261 0.000 1.010 103 I CB 1.876 39.539 38.000 -0.561 0.000 1.259 103 I HN 0.215 nan 8.210 nan 0.000 0.434 104 A N 5.988 128.835 122.820 0.045 0.000 2.547 104 A HA 0.712 5.043 4.320 0.017 0.000 0.297 104 A C -2.266 175.432 177.584 0.191 0.000 1.056 104 A CA -0.437 51.684 52.037 0.141 0.000 0.688 104 A CB 1.754 20.844 19.000 0.150 0.000 1.282 104 A HN 0.600 nan 8.150 nan 0.000 0.400 105 L N 2.604 123.941 121.223 0.189 0.000 2.298 105 L HA 0.749 5.100 4.340 0.017 0.000 0.284 105 L C -1.610 175.398 176.870 0.229 0.000 1.013 105 L CA -0.535 54.422 54.840 0.194 0.000 0.824 105 L CB 0.990 43.082 42.059 0.055 0.000 1.221 105 L HN 0.535 nan 8.230 nan 0.000 0.418 106 L N 5.293 126.677 121.223 0.268 0.000 2.307 106 L HA 0.551 4.901 4.340 0.017 0.000 0.284 106 L C 0.129 177.077 176.870 0.129 0.000 1.023 106 L CA -0.165 54.781 54.840 0.177 0.000 0.810 106 L CB 1.361 43.503 42.059 0.138 0.000 1.231 106 L HN 0.557 nan 8.230 nan 0.000 0.423 107 R N 3.860 124.297 120.500 -0.104 0.000 2.207 107 R HA 0.484 4.835 4.340 0.017 0.000 0.334 107 R C -0.947 175.157 176.300 -0.326 0.000 1.013 107 R CA -0.597 55.145 56.100 -0.596 0.000 0.858 107 R CB 0.492 30.336 30.300 -0.761 0.000 1.094 107 R HN 0.614 nan 8.270 nan 0.000 0.457 108 L N 4.453 125.489 121.223 -0.311 0.000 2.416 108 L HA 0.037 4.388 4.340 0.017 0.000 0.272 108 L C 1.999 178.785 176.870 -0.140 0.000 1.161 108 L CA -0.215 54.541 54.840 -0.140 0.000 0.845 108 L CB 0.849 42.851 42.059 -0.096 0.000 1.119 108 L HN 0.716 nan 8.230 nan 0.000 0.464 109 H N 2.095 121.095 119.070 -0.117 0.000 2.457 109 H HA -0.066 4.500 4.556 0.017 0.000 0.297 109 H C -0.001 175.272 175.328 -0.092 0.000 1.092 109 H CA 1.086 57.075 56.048 -0.099 0.000 1.309 109 H CB 0.606 30.333 29.762 -0.058 0.000 1.382 109 H HN 0.584 nan 8.280 nan 0.000 0.535 110 Q N 0.478 120.213 119.800 -0.108 0.000 2.295 110 Q HA 0.322 4.672 4.340 0.017 0.000 0.268 110 Q C -2.661 173.294 176.000 -0.075 0.000 1.010 110 Q CA -2.117 53.610 55.803 -0.127 0.000 0.856 110 Q CB 2.716 31.445 28.738 -0.015 0.000 1.349 110 Q HN 0.106 nan 8.270 nan 0.000 0.412 111 P HA -0.010 nan 4.420 nan 0.000 0.266 111 P C -0.306 176.988 177.300 -0.010 0.000 1.195 111 P CA -0.041 63.030 63.100 -0.048 0.000 0.768 111 P CB 0.522 32.198 31.700 -0.039 0.000 0.838 112 V N 1.405 121.325 119.914 0.011 0.000 2.904 112 V HA 0.368 4.499 4.120 0.017 0.000 0.305 112 V C 0.212 176.326 176.094 0.034 0.000 1.067 112 V CA -0.777 61.540 62.300 0.029 0.000 1.044 112 V CB 1.149 33.001 31.823 0.047 0.000 1.050 112 V HN 0.258 nan 8.190 nan 0.000 0.475 113 V N 4.009 123.944 119.914 0.035 0.000 2.432 113 V HA 0.310 4.440 4.120 0.017 0.000 0.275 113 V C 0.351 176.474 176.094 0.049 0.000 1.043 113 V CA -0.430 61.892 62.300 0.037 0.000 0.925 113 V CB 0.887 32.727 31.823 0.030 0.000 0.985 113 V HN 0.732 nan 8.190 nan 0.000 0.466 114 L N 5.939 127.193 121.223 0.051 0.000 2.367 114 L HA 0.510 4.861 4.340 0.017 0.000 0.275 114 L C 0.685 177.587 176.870 0.053 0.000 1.129 114 L CA 0.319 55.194 54.840 0.059 0.000 0.839 114 L CB 0.998 43.095 42.059 0.062 0.000 1.133 114 L HN 0.948 nan 8.230 nan 0.000 0.453 115 T N -2.648 111.940 114.554 0.057 0.000 2.681 115 T HA 0.235 4.595 4.350 0.017 0.000 0.296 115 T C 0.357 175.082 174.700 0.041 0.000 1.157 115 T CA -0.743 61.394 62.100 0.062 0.000 1.025 115 T CB 1.371 70.294 68.868 0.092 0.000 1.441 115 T HN 0.378 nan 8.240 nan 0.000 0.504 116 D N -0.219 120.207 120.400 0.043 0.000 2.263 116 D HA 0.016 4.666 4.640 0.017 0.000 0.208 116 D C 1.160 177.285 176.300 -0.292 0.000 0.971 116 D CA 1.403 55.342 54.000 -0.102 0.000 0.867 116 D CB -0.153 40.576 40.800 -0.119 0.000 0.929 116 D HN 0.658 nan 8.370 nan 0.000 0.492 117 H N -1.809 117.230 119.070 -0.053 0.000 2.755 117 H HA 0.333 4.903 4.556 0.024 0.000 0.273 117 H C -0.348 174.944 175.328 -0.060 0.000 1.055 117 H CA -0.049 55.955 56.048 -0.073 0.000 1.191 117 H CB 1.084 30.815 29.762 -0.051 0.000 1.536 117 H HN -0.177 nan 8.280 nan 0.000 0.529 118 V N 1.757 121.707 119.914 0.059 0.000 2.419 118 V HA 0.388 4.518 4.120 0.017 0.000 0.287 118 V C -0.930 175.200 176.094 0.061 0.000 1.017 118 V CA -0.667 61.669 62.300 0.060 0.000 0.844 118 V CB 1.818 33.690 31.823 0.083 0.000 1.011 118 V HN -0.070 nan 8.190 nan 0.000 0.429 119 V N 6.768 126.727 119.914 0.074 0.000 2.888 119 V HA 0.583 4.714 4.120 0.017 0.000 0.309 119 V C -2.468 173.809 176.094 0.305 0.000 1.114 119 V CA -1.683 60.707 62.300 0.149 0.000 0.940 119 V CB 3.204 35.096 31.823 0.117 0.000 1.021 119 V HN 0.626 nan 8.190 nan 0.000 0.426 120 P HA 0.352 nan 4.420 nan 0.000 0.279 120 P C -1.077 176.393 177.300 0.283 0.000 1.252 120 P CA -0.430 62.847 63.100 0.294 0.000 0.811 120 P CB 1.751 33.564 31.700 0.188 0.000 1.035 121 L N 2.498 123.758 121.223 0.061 0.000 2.334 121 L HA 0.314 4.665 4.340 0.017 0.000 0.277 121 L C -0.461 176.313 176.870 -0.161 0.000 1.075 121 L CA -0.504 54.093 54.840 -0.405 0.000 0.804 121 L CB 0.501 42.117 42.059 -0.739 0.000 1.174 121 L HN 0.421 nan 8.230 nan 0.000 0.438 122 C N 4.867 124.049 119.300 -0.196 0.000 2.632 122 C HA 0.315 4.786 4.460 0.017 0.000 0.415 122 C C 0.280 175.332 174.990 0.103 0.000 1.332 122 C CA -0.723 58.264 59.018 -0.050 0.000 1.874 122 C CB -0.260 27.373 27.740 -0.177 0.000 2.596 122 C HN 0.667 nan 8.230 nan 0.000 0.590 123 L N 7.875 129.187 121.223 0.147 0.000 2.260 123 L HA 0.491 4.842 4.340 0.017 0.000 0.289 123 L C -1.599 175.423 176.870 0.253 0.000 1.057 123 L CA -1.120 53.831 54.840 0.185 0.000 0.811 123 L CB 0.539 42.680 42.059 0.136 0.000 1.184 123 L HN 0.546 nan 8.230 nan 0.000 0.429 124 P HA 0.217 nan 4.420 nan 0.000 0.278 124 P C -0.959 176.468 177.300 0.212 0.000 1.258 124 P CA -0.598 62.699 63.100 0.327 0.000 0.811 124 P CB 0.923 32.825 31.700 0.337 0.000 1.063 125 E N 0.387 120.699 120.200 0.187 0.000 2.383 125 E HA 0.042 4.402 4.350 0.017 0.000 0.264 125 E C 1.376 178.052 176.600 0.126 0.000 1.050 125 E CA -0.263 56.213 56.400 0.127 0.000 0.896 125 E CB 0.870 30.620 29.700 0.084 0.000 0.982 125 E HN 0.403 nan 8.360 nan 0.000 0.424 126 R N 1.255 121.809 120.500 0.090 0.000 2.115 126 R HA -0.228 4.123 4.340 0.017 0.000 0.239 126 R C 2.275 178.591 176.300 0.027 0.000 1.133 126 R CA 2.765 58.902 56.100 0.061 0.000 0.935 126 R CB -0.596 29.736 30.300 0.054 0.000 0.853 126 R HN 0.778 nan 8.270 nan 0.000 0.433 127 T N -1.156 113.417 114.554 0.032 0.000 2.746 127 T HA -0.185 4.175 4.350 0.017 0.000 0.267 127 T C 0.950 175.652 174.700 0.004 0.000 1.039 127 T CA 0.620 62.724 62.100 0.006 0.000 1.142 127 T CB -0.626 68.250 68.868 0.013 0.000 0.866 127 T HN 0.241 nan 8.240 nan 0.000 0.444 128 F N 3.254 123.133 119.950 -0.120 0.000 2.595 128 F HA 0.414 4.951 4.527 0.017 0.000 0.359 128 F C -0.010 175.643 175.800 -0.244 0.000 1.147 128 F CA -0.534 57.351 58.000 -0.193 0.000 1.341 128 F CB 0.091 38.964 39.000 -0.212 0.000 1.104 128 F HN 0.176 nan 8.300 nan 0.000 0.603 135 F N 1.150 121.097 119.950 -0.005 0.000 2.425 135 F HA 0.768 5.306 4.527 0.018 0.000 0.331 135 F C -0.052 175.757 175.800 0.016 0.000 1.085 135 F CA -0.185 57.827 58.000 0.020 0.000 1.028 135 F CB 2.288 41.323 39.000 0.058 0.000 1.177 135 F HN -0.029 nan 8.300 nan 0.000 0.487 136 S N 1.701 117.516 115.700 0.192 0.000 2.579 136 S HA 0.634 5.115 4.470 0.017 0.000 0.272 136 S C -1.186 173.429 174.600 0.026 0.000 1.141 136 S CA -0.819 57.391 58.200 0.017 0.000 0.843 136 S CB 1.717 64.643 63.200 -0.458 0.000 1.122 136 S HN 0.385 nan 8.310 nan 0.000 0.468 137 L N 2.355 123.629 121.223 0.085 0.000 2.289 137 L HA 0.695 5.045 4.340 0.017 0.000 0.285 137 L C -0.348 176.528 176.870 0.009 0.000 1.049 137 L CA -0.823 54.063 54.840 0.076 0.000 0.804 137 L CB 1.264 43.375 42.059 0.087 0.000 1.195 137 L HN 0.511 nan 8.230 nan 0.000 0.428 138 V N 0.258 120.211 119.914 0.065 0.000 2.715 138 V HA 0.956 5.086 4.120 0.017 0.000 0.310 138 V C -0.193 175.954 176.094 0.089 0.000 1.054 138 V CA -0.387 61.989 62.300 0.128 0.000 0.928 138 V CB 1.646 33.614 31.823 0.240 0.000 1.007 138 V HN 0.864 nan 8.190 nan 0.000 0.437 139 S N 1.379 117.122 115.700 0.073 0.000 2.625 139 S HA 1.053 5.533 4.470 0.017 0.000 0.271 139 S C -0.185 174.372 174.600 -0.071 0.000 1.161 139 S CA -0.180 57.999 58.200 -0.035 0.000 0.820 139 S CB 1.425 64.565 63.200 -0.100 0.000 1.137 139 S HN 2.581 nan 8.310 nan 0.000 0.470 140 G N -0.626 108.032 108.800 -0.237 0.000 2.337 140 G HA2 0.321 4.291 3.960 0.017 0.000 0.298 140 G HA3 0.321 4.291 3.960 0.017 0.000 0.298 140 G C -1.509 173.197 174.900 -0.324 0.000 1.335 140 G CA -0.744 44.206 45.100 -0.250 0.000 0.875 140 G HN 0.678 nan 8.290 nan 0.000 0.579 141 W N 1.534 122.840 121.300 0.011 0.000 3.015 141 W HA 0.414 5.085 4.660 0.018 0.000 0.429 141 W C 1.124 177.640 176.519 -0.005 0.000 0.976 141 W CA -0.106 57.233 57.345 -0.010 0.000 2.086 141 W CB 0.638 30.083 29.460 -0.024 0.000 1.125 141 W HN 0.844 nan 8.180 nan 0.000 0.721 142 G N 1.215 110.111 108.800 0.159 0.000 2.529 142 G HA2 0.122 4.093 3.960 0.017 0.000 0.277 142 G HA3 0.122 4.093 3.960 0.017 0.000 0.277 142 G C -0.123 174.825 174.900 0.079 0.000 1.383 142 G CA -0.321 44.845 45.100 0.111 0.000 1.050 142 G HN -0.016 nan 8.290 nan 0.000 0.526 143 Q N -0.884 118.951 119.800 0.058 0.000 2.361 143 Q HA 0.257 4.608 4.340 0.017 0.000 0.276 143 Q C 1.160 177.181 176.000 0.035 0.000 1.022 143 Q CA 0.115 55.943 55.803 0.042 0.000 0.898 143 Q CB 1.027 29.785 28.738 0.033 0.000 1.246 143 Q HN 0.373 nan 8.270 nan 0.000 0.410 144 L N 1.371 122.610 121.223 0.027 0.000 2.558 144 L HA 0.233 4.584 4.340 0.017 0.000 0.225 144 L C 0.015 176.894 176.870 0.015 0.000 1.128 144 L CA 0.331 55.182 54.840 0.019 0.000 0.868 144 L CB 0.069 42.136 42.059 0.014 0.000 1.006 144 L HN 0.430 nan 8.230 nan 0.000 0.454 145 L N -1.524 119.709 121.223 0.016 0.000 2.622 145 L HA 0.273 4.624 4.340 0.017 0.000 0.258 145 L C -1.120 175.758 176.870 0.014 0.000 0.996 145 L CA -0.984 53.863 54.840 0.012 0.000 0.858 145 L CB 2.489 44.552 42.059 0.008 0.000 1.449 145 L HN -0.262 nan 8.230 nan 0.000 0.411 146 D N 2.230 122.636 120.400 0.011 0.000 2.434 146 D HA 0.293 4.943 4.640 0.017 0.000 0.252 146 D C 0.068 176.373 176.300 0.008 0.000 1.185 146 D CA 0.878 54.883 54.000 0.009 0.000 0.886 146 D CB 0.444 41.248 40.800 0.006 0.000 1.148 146 D HN 0.430 nan 8.370 nan 0.000 0.483 150 A N -0.503 122.324 122.820 0.013 0.000 2.271 150 A HA 0.820 5.151 4.320 0.017 0.000 0.288 150 A C 1.006 178.606 177.584 0.025 0.000 1.094 150 A CA 0.656 52.702 52.037 0.015 0.000 0.828 150 A CB 0.183 19.189 19.000 0.010 0.000 1.091 150 A HN 1.965 nan 8.150 nan 0.000 0.493 151 T N -1.042 113.532 114.554 0.032 0.000 2.849 151 T HA 0.614 4.974 4.350 0.017 0.000 0.284 151 T C 0.297 175.036 174.700 0.066 0.000 1.004 151 T CA -0.047 62.087 62.100 0.057 0.000 1.021 151 T CB 0.970 69.877 68.868 0.065 0.000 1.013 151 T HN 1.416 nan 8.240 nan 0.000 0.527 152 A N 1.179 124.063 122.820 0.106 0.000 2.322 152 A HA 0.603 4.934 4.320 0.017 0.000 0.269 152 A C 1.126 178.817 177.584 0.178 0.000 1.094 152 A CA -0.860 51.245 52.037 0.112 0.000 0.807 152 A CB 0.037 19.089 19.000 0.085 0.000 1.047 152 A HN 0.949 nan 8.150 nan 0.000 0.487 153 L N 0.031 121.322 121.223 0.115 0.000 2.298 153 L HA 0.143 4.493 4.340 0.017 0.000 0.209 153 L C 0.697 177.657 176.870 0.151 0.000 1.084 153 L CA 0.779 55.670 54.840 0.085 0.000 0.816 153 L CB 0.018 42.084 42.059 0.011 0.000 0.967 153 L HN 0.724 nan 8.230 nan 0.000 0.460 154 E N 0.664 120.921 120.200 0.096 0.000 2.183 154 E HA 0.268 4.628 4.350 0.017 0.000 0.271 154 E C -1.064 175.448 176.600 -0.146 0.000 0.919 154 E CA -1.045 55.325 56.400 -0.051 0.000 0.781 154 E CB 2.627 32.210 29.700 -0.195 0.000 1.140 154 E HN -0.139 nan 8.360 nan 0.000 0.402 155 L N 3.821 124.833 121.223 -0.351 0.000 2.628 155 L HA -0.016 4.335 4.340 0.017 0.000 0.274 155 L C -0.715 175.901 176.870 -0.424 0.000 1.209 155 L CA 0.954 55.300 54.840 -0.823 0.000 0.930 155 L CB -0.019 41.602 42.059 -0.730 0.000 1.183 155 L HN 0.495 nan 8.230 nan 0.000 0.492 156 M N 5.604 124.970 119.600 -0.389 0.000 2.478 156 M HA 0.487 4.977 4.480 0.017 0.000 0.327 156 M C -0.486 175.713 176.300 -0.168 0.000 1.187 156 M CA -0.516 54.667 55.300 -0.196 0.000 1.022 156 M CB 1.442 33.969 32.600 -0.121 0.000 1.629 156 M HN 0.429 nan 8.290 nan 0.000 0.461 157 V N 3.767 123.624 119.914 -0.095 0.000 2.876 157 V HA 0.822 4.952 4.120 0.017 0.000 0.312 157 V C -2.001 174.092 176.094 -0.002 0.000 1.085 157 V CA -0.781 61.484 62.300 -0.058 0.000 0.945 157 V CB 2.708 34.485 31.823 -0.078 0.000 1.017 157 V HN 0.805 nan 8.190 nan 0.000 0.428 158 L N 4.862 126.111 121.223 0.043 0.000 2.445 158 L HA 0.583 4.933 4.340 0.017 0.000 0.262 158 L C -0.826 176.128 176.870 0.140 0.000 0.974 158 L CA -0.126 54.770 54.840 0.094 0.000 0.822 158 L CB 2.252 44.387 42.059 0.126 0.000 1.339 158 L HN 0.775 nan 8.230 nan 0.000 0.409 159 N N 3.038 121.839 118.700 0.169 0.000 2.422 159 N HA 0.642 5.393 4.740 0.017 0.000 0.266 159 N C -1.171 174.585 175.510 0.410 0.000 1.007 159 N CA -0.516 52.672 53.050 0.230 0.000 0.941 159 N CB 1.197 39.745 38.487 0.102 0.000 1.115 159 N HN 0.545 nan 8.380 nan 0.000 0.492 160 V N 1.965 122.123 119.914 0.406 0.000 2.769 160 V HA 0.721 4.851 4.120 0.017 0.000 0.312 160 V C -2.642 173.549 176.094 0.161 0.000 1.061 160 V CA -2.331 60.170 62.300 0.335 0.000 0.931 160 V CB 1.860 33.826 31.823 0.237 0.000 1.010 160 V HN 0.510 nan 8.190 nan 0.000 0.433 161 P HA 0.384 nan 4.420 nan 0.000 0.285 161 P C -0.890 176.233 177.300 -0.295 0.000 1.259 161 P CA -0.451 62.294 63.100 -0.593 0.000 0.794 161 P CB 1.554 32.814 31.700 -0.734 0.000 0.940 162 R N 2.632 122.963 120.500 -0.281 0.000 2.459 162 R HA 0.540 4.890 4.340 0.017 0.000 0.281 162 R C -0.909 175.242 176.300 -0.249 0.000 1.050 162 R CA -0.492 55.490 56.100 -0.198 0.000 1.055 162 R CB 0.291 30.428 30.300 -0.271 0.000 1.045 162 R HN 0.348 nan 8.270 nan 0.000 0.495 163 L N 3.573 124.664 121.223 -0.219 0.000 2.401 163 L HA 0.440 4.791 4.340 0.017 0.000 0.266 163 L C -0.126 176.626 176.870 -0.197 0.000 0.991 163 L CA -0.444 54.238 54.840 -0.264 0.000 0.818 163 L CB 1.972 43.770 42.059 -0.434 0.000 1.321 163 L HN 0.671 nan 8.230 nan 0.000 0.413 164 M N 0.870 120.360 119.600 -0.184 0.000 2.243 164 M HA 0.122 4.613 4.480 0.017 0.000 0.341 164 M C 1.229 177.457 176.300 -0.120 0.000 1.130 164 M CA -0.028 55.189 55.300 -0.139 0.000 1.162 164 M CB 0.996 33.520 32.600 -0.127 0.000 1.497 164 M HN 0.760 nan 8.290 nan 0.000 0.456 165 T N 0.331 114.839 114.554 -0.076 0.000 2.699 165 T HA -0.239 4.122 4.350 0.017 0.000 0.268 165 T C 1.585 176.249 174.700 -0.061 0.000 1.036 165 T CA 1.700 63.767 62.100 -0.055 0.000 1.147 165 T CB -0.212 68.644 68.868 -0.020 0.000 0.862 165 T HN 0.712 nan 8.240 nan 0.000 0.446 166 Q N 0.658 120.422 119.800 -0.060 0.000 2.077 166 Q HA -0.207 4.144 4.340 0.017 0.000 0.206 166 Q C 1.733 177.697 176.000 -0.060 0.000 0.989 166 Q CA 1.814 57.588 55.803 -0.049 0.000 0.853 166 Q CB -0.112 28.597 28.738 -0.048 0.000 0.907 166 Q HN 0.456 nan 8.270 nan 0.000 0.418 167 D N -0.200 120.144 120.400 -0.093 0.000 2.183 167 D HA -0.129 4.521 4.640 0.017 0.000 0.203 167 D C 1.954 178.163 176.300 -0.151 0.000 0.969 167 D CA 0.867 54.800 54.000 -0.112 0.000 0.842 167 D CB -0.364 40.349 40.800 -0.145 0.000 0.957 167 D HN 0.345 nan 8.370 nan 0.000 0.484 168 c N 0.868 119.348 118.600 -0.201 0.000 2.436 168 c HA -0.007 4.574 4.570 0.017 0.000 0.277 168 c C 1.325 175.390 174.090 -0.042 0.000 1.241 168 c CA -0.142 56.036 56.329 -0.251 0.000 1.721 168 c CB -0.989 41.387 42.510 -0.223 0.000 2.043 168 c HN 0.141 nan 8.230 nan 0.000 0.472 169 L N 2.344 123.558 121.223 -0.014 0.000 2.485 169 L HA 0.216 4.567 4.340 0.017 0.000 0.275 169 L C -1.045 175.845 176.870 0.034 0.000 1.207 169 L CA -0.993 53.866 54.840 0.032 0.000 0.855 169 L CB -0.658 41.416 42.059 0.025 0.000 1.114 169 L HN 0.377 nan 8.230 nan 0.000 0.485 176 I N 1.749 122.441 120.570 0.202 0.000 2.301 176 I HA 0.146 4.326 4.170 0.017 0.000 0.292 176 I C 1.359 177.552 176.117 0.127 0.000 1.046 176 I CA -0.173 61.263 61.300 0.227 0.000 1.282 176 I CB 0.819 38.917 38.000 0.163 0.000 1.409 176 I HN 0.576 nan 8.210 nan 0.000 0.484 177 T N 2.035 116.663 114.554 0.125 0.000 2.852 177 T HA 0.168 4.529 4.350 0.017 0.000 0.281 177 T C 1.110 175.808 174.700 -0.004 0.000 0.993 177 T CA -0.634 61.504 62.100 0.062 0.000 0.933 177 T CB 1.043 69.975 68.868 0.107 0.000 1.187 177 T HN 0.661 nan 8.240 nan 0.000 0.559 178 E N -0.258 119.850 120.200 -0.153 0.000 2.511 178 E HA -0.091 4.270 4.350 0.017 0.000 0.196 178 E C 0.223 176.601 176.600 -0.371 0.000 1.066 178 E CA 0.644 56.876 56.400 -0.280 0.000 0.871 178 E CB -0.365 29.092 29.700 -0.405 0.000 0.863 178 E HN 0.805 nan 8.360 nan 0.000 0.520 179 Y N 0.545 120.850 120.300 0.009 0.000 2.485 179 Y HA 0.391 4.951 4.550 0.017 0.000 0.260 179 Y C 0.929 176.890 175.900 0.102 0.000 1.173 179 Y CA 0.029 58.141 58.100 0.020 0.000 1.252 179 Y CB 0.266 38.668 38.460 -0.096 0.000 1.123 179 Y HN -0.055 nan 8.280 nan 0.000 0.524 180 M N -0.498 119.211 119.600 0.182 0.000 2.704 180 M HA 0.580 5.071 4.480 0.017 0.000 0.284 180 M C -1.556 174.849 176.300 0.174 0.000 1.275 180 M CA -1.083 54.304 55.300 0.146 0.000 0.811 180 M CB 3.172 35.879 32.600 0.178 0.000 1.741 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N -1.221 118.749 119.950 0.034 0.000 2.708 181 F HA 0.690 5.227 4.527 0.017 0.000 0.309 181 F C -1.946 173.837 175.800 -0.028 0.000 1.120 181 F CA -1.613 56.366 58.000 -0.035 0.000 0.978 181 F CB 0.323 39.276 39.000 -0.078 0.000 1.283 181 F HN 0.601 nan 8.300 nan 0.000 0.439 182 c N 2.416 121.138 118.600 0.203 0.000 2.364 182 c HA 0.981 5.562 4.570 0.017 0.000 0.356 182 c C 0.205 174.429 174.090 0.223 0.000 1.201 182 c CA 0.022 56.404 56.329 0.089 0.000 2.227 182 c CB 0.623 43.069 42.510 -0.105 0.000 2.387 182 c HN 1.214 nan 8.230 nan 0.000 0.546 183 A N 1.705 124.682 122.820 0.262 0.000 2.550 183 A HA 0.635 4.966 4.320 0.017 0.000 0.282 183 A C -1.400 176.375 177.584 0.318 0.000 1.071 183 A CA -0.422 51.752 52.037 0.229 0.000 0.838 183 A CB 0.180 19.317 19.000 0.229 0.000 1.361 183 A HN 0.736 nan 8.150 nan 0.000 0.408 184 Y N 1.113 121.517 120.300 0.173 0.000 2.320 184 Y HA 0.445 5.006 4.550 0.017 0.000 0.324 184 Y C 1.564 177.223 175.900 -0.401 0.000 1.190 184 Y CA 0.013 58.109 58.100 -0.006 0.000 1.215 184 Y CB 1.680 40.165 38.460 0.043 0.000 1.221 184 Y HN 0.701 nan 8.280 nan 0.000 0.486 185 S N -1.453 113.981 115.700 -0.444 0.000 2.572 185 S HA -0.018 4.463 4.470 0.017 0.000 0.228 185 S C 0.387 174.868 174.600 -0.198 0.000 0.963 185 S CA 0.033 57.899 58.200 -0.557 0.000 0.939 185 S CB -0.397 62.345 63.200 -0.763 0.000 0.804 185 S HN 0.751 nan 8.310 nan 0.000 0.480 186 D N 1.179 121.541 120.400 -0.063 0.000 2.328 186 D HA 0.231 4.881 4.640 0.017 0.000 0.221 186 D C 1.075 177.356 176.300 -0.032 0.000 1.072 186 D CA 0.249 54.230 54.000 -0.031 0.000 0.850 186 D CB -0.699 40.102 40.800 0.003 0.000 0.922 186 D HN 0.484 nan 8.370 nan 0.000 0.516 187 G N 1.271 110.051 108.800 -0.033 0.000 2.473 187 G HA2 -0.302 3.669 3.960 0.017 0.000 0.289 187 G HA3 -0.302 3.669 3.960 0.017 0.000 0.289 187 G C -0.258 174.629 174.900 -0.021 0.000 1.084 187 G CA -0.230 44.858 45.100 -0.019 0.000 1.215 187 G HN 0.397 nan 8.290 nan 0.000 0.527 188 K N 0.565 120.941 120.400 -0.041 0.000 2.485 188 K HA 0.428 4.759 4.320 0.017 0.000 0.277 188 K C 0.242 176.972 176.600 0.217 0.000 0.990 188 K CA 0.607 56.923 56.287 0.048 0.000 0.994 188 K CB 0.630 33.097 32.500 -0.055 0.000 0.906 188 K HN 0.538 nan 8.250 nan 0.000 0.488 189 D N -0.071 120.440 120.400 0.184 0.000 2.926 189 D HA 0.053 4.703 4.640 0.017 0.000 0.282 189 D C -1.151 175.245 176.300 0.161 0.000 1.201 189 D CA -0.389 53.734 54.000 0.204 0.000 0.735 189 D CB 0.634 41.519 40.800 0.141 0.000 1.257 189 D HN 0.392 nan 8.370 nan 0.000 0.428 190 S N -0.244 115.561 115.700 0.176 0.000 2.686 190 S HA 0.781 5.262 4.470 0.017 0.000 0.270 190 S C 0.028 174.667 174.600 0.066 0.000 1.194 190 S CA -0.496 57.787 58.200 0.137 0.000 0.990 190 S CB 1.420 64.737 63.200 0.195 0.000 1.029 190 S HN 0.779 nan 8.310 nan 0.000 0.560 191 c N -0.503 118.130 118.600 0.055 0.000 3.340 191 c HA 0.551 5.131 4.570 0.017 0.000 0.333 191 c C 1.698 175.817 174.090 0.048 0.000 1.464 191 c CA -0.554 55.797 56.329 0.038 0.000 1.337 191 c CB 1.116 43.650 42.510 0.040 0.000 1.740 191 c HN 1.210 nan 8.230 nan 0.000 0.450 192 K N 0.996 121.423 120.400 0.047 0.000 2.044 192 K HA -0.213 4.117 4.320 0.017 0.000 0.224 192 K C 1.483 178.133 176.600 0.083 0.000 1.056 192 K CA 2.758 59.086 56.287 0.068 0.000 0.962 192 K CB -0.909 31.622 32.500 0.051 0.000 0.730 192 K HN 0.910 nan 8.250 nan 0.000 0.453 193 G N 0.004 108.846 108.800 0.070 0.000 2.708 193 G HA2 -0.160 3.811 3.960 0.017 0.000 0.210 193 G HA3 -0.160 3.811 3.960 0.017 0.000 0.210 193 G C 0.640 175.600 174.900 0.101 0.000 1.141 193 G CA 0.710 45.856 45.100 0.077 0.000 0.788 193 G HN 0.450 nan 8.290 nan 0.000 0.531 194 D N 0.390 120.848 120.400 0.096 0.000 2.349 194 D HA 0.052 4.702 4.640 0.017 0.000 0.215 194 D C 1.055 177.419 176.300 0.107 0.000 1.016 194 D CA 0.094 54.158 54.000 0.106 0.000 0.870 194 D CB 0.216 41.074 40.800 0.097 0.000 0.917 194 D HN 0.073 nan 8.370 nan 0.000 0.524 195 S N -0.170 115.587 115.700 0.095 0.000 2.643 195 S HA 0.178 4.659 4.470 0.017 0.000 0.310 195 S C 1.618 176.235 174.600 0.030 0.000 1.253 195 S CA 0.943 59.192 58.200 0.082 0.000 1.047 195 S CB 0.632 63.868 63.200 0.060 0.000 0.767 195 S HN 0.514 nan 8.310 nan 0.000 0.498 196 G N 2.210 111.039 108.800 0.050 0.000 2.234 196 G HA2 -0.217 3.754 3.960 0.017 0.000 0.260 196 G HA3 -0.217 3.754 3.960 0.017 0.000 0.260 196 G C 0.459 175.439 174.900 0.134 0.000 0.987 196 G CA 0.105 45.244 45.100 0.065 0.000 0.625 196 G HN 1.182 nan 8.290 nan 0.000 0.532 197 G N 0.907 109.798 108.800 0.152 0.000 2.636 197 G HA2 0.536 4.507 3.960 0.017 0.000 0.246 197 G HA3 0.536 4.507 3.960 0.017 0.000 0.246 197 G C -1.612 173.420 174.900 0.219 0.000 1.216 197 G CA -0.080 45.127 45.100 0.179 0.000 0.854 197 G HN 0.373 nan 8.290 nan 0.000 0.572 198 P HA 0.111 nan 4.420 nan 0.000 0.277 198 P C -0.898 176.557 177.300 0.259 0.000 1.240 198 P CA -0.157 63.081 63.100 0.229 0.000 0.798 198 P CB 1.204 33.023 31.700 0.199 0.000 0.979 199 H N 1.762 120.930 119.070 0.164 0.000 2.736 199 H HA 0.513 5.079 4.556 0.017 0.000 0.271 199 H C -1.328 174.093 175.328 0.155 0.000 1.184 199 H CA -0.588 55.530 56.048 0.115 0.000 1.378 199 H CB 0.404 30.188 29.762 0.037 0.000 1.428 199 H HN 0.409 nan 8.280 nan 0.000 0.500 200 A N 3.956 126.797 122.820 0.035 0.000 2.301 200 A HA 0.506 4.836 4.320 0.017 0.000 0.312 200 A C -0.113 177.654 177.584 0.305 0.000 1.182 200 A CA -0.503 51.637 52.037 0.172 0.000 0.826 200 A CB 0.603 19.694 19.000 0.151 0.000 1.134 200 A HN 0.632 nan 8.150 nan 0.000 0.501 201 T N 2.107 116.864 114.554 0.337 0.000 2.779 201 T HA 0.386 4.746 4.350 0.017 0.000 0.280 201 T C -0.648 174.162 174.700 0.183 0.000 0.987 201 T CA -0.083 62.157 62.100 0.235 0.000 0.966 201 T CB 0.542 69.480 68.868 0.116 0.000 0.933 201 T HN 0.670 nan 8.240 nan 0.000 0.442 202 H N 2.370 121.192 119.070 -0.414 0.000 2.562 202 H HA 0.455 5.022 4.556 0.019 0.000 0.314 202 H C -1.611 173.572 175.328 -0.241 0.000 1.079 202 H CA -0.879 54.606 56.048 -0.938 0.000 1.349 202 H CB 0.191 28.871 29.762 -1.803 0.000 1.432 202 H HN 0.631 nan 8.280 nan 0.000 0.479 203 Y N 4.957 125.072 120.300 -0.308 0.000 2.315 203 Y HA 0.249 4.810 4.550 0.017 0.000 0.324 203 Y C -0.297 175.512 175.900 -0.153 0.000 1.062 203 Y CA -0.954 57.035 58.100 -0.184 0.000 1.159 203 Y CB 0.533 39.023 38.460 0.050 0.000 1.145 203 Y HN 0.892 nan 8.280 nan 0.000 0.442 204 R N 4.331 124.366 120.500 -0.775 0.000 3.188 204 R HA -0.220 4.131 4.340 0.017 0.000 0.247 204 R C 1.010 177.152 176.300 -0.263 0.000 0.918 204 R CA 1.167 56.941 56.100 -0.543 0.000 0.629 204 R CB -1.678 28.268 30.300 -0.590 0.000 1.087 204 R HN 1.447 nan 8.270 nan 0.000 0.462 205 G N -1.387 107.247 108.800 -0.277 0.000 2.205 205 G HA2 -0.335 3.635 3.960 0.017 0.000 0.261 205 G HA3 -0.335 3.635 3.960 0.017 0.000 0.261 205 G C 0.171 175.189 174.900 0.197 0.000 0.980 205 G CA 0.645 45.777 45.100 0.053 0.000 0.632 205 G HN 0.488 nan 8.290 nan 0.000 0.533 206 T N -0.356 114.274 114.554 0.126 0.000 2.893 206 T HA 0.542 4.902 4.350 0.017 0.000 0.293 206 T C -0.967 173.746 174.700 0.021 0.000 1.027 206 T CA -0.476 61.677 62.100 0.089 0.000 0.988 206 T CB 1.522 70.358 68.868 -0.053 0.000 1.043 206 T HN 0.316 nan 8.240 nan 0.000 0.461 207 W N 2.016 123.257 121.300 -0.097 0.000 2.438 207 W HA 0.659 5.331 4.660 0.021 0.000 0.324 207 W C -0.763 175.464 176.519 -0.486 0.000 1.119 207 W CA -0.454 56.816 57.345 -0.126 0.000 1.221 207 W CB 0.700 30.046 29.460 -0.189 0.000 1.253 207 W HN 0.572 nan 8.180 nan 0.000 0.555 208 Y N 2.027 122.439 120.300 0.187 0.000 2.536 208 Y HA 0.482 5.043 4.550 0.018 0.000 0.347 208 Y C -0.439 175.496 175.900 0.058 0.000 1.000 208 Y CA -1.543 56.618 58.100 0.101 0.000 1.051 208 Y CB 1.198 39.763 38.460 0.175 0.000 1.259 208 Y HN 0.114 nan 8.280 nan 0.000 0.468 209 L N 2.146 123.488 121.223 0.200 0.000 2.278 209 L HA 0.362 4.713 4.340 0.017 0.000 0.287 209 L C 0.716 177.727 176.870 0.235 0.000 1.072 209 L CA 0.536 55.476 54.840 0.166 0.000 0.819 209 L CB 0.341 42.476 42.059 0.125 0.000 1.176 209 L HN 0.907 nan 8.230 nan 0.000 0.435 210 T N 0.622 115.351 114.554 0.292 0.000 2.964 210 T HA 0.549 4.909 4.350 0.017 0.000 0.249 210 T C 0.626 175.575 174.700 0.414 0.000 1.000 210 T CA 0.257 62.536 62.100 0.299 0.000 0.992 210 T CB 0.316 69.337 68.868 0.255 0.000 1.087 210 T HN 0.682 nan 8.240 nan 0.000 0.489 211 G N 0.445 109.518 108.800 0.456 0.000 2.708 211 G HA2 0.701 4.672 3.960 0.017 0.000 0.289 211 G HA3 0.701 4.672 3.960 0.017 0.000 0.289 211 G C -1.965 173.130 174.900 0.325 0.000 1.416 211 G CA -1.031 44.279 45.100 0.350 0.000 0.829 211 G HN 0.342 nan 8.290 nan 0.000 0.480 212 I N 0.404 121.139 120.570 0.275 0.000 2.533 212 I HA 0.279 4.460 4.170 0.017 0.000 0.290 212 I C -0.130 176.150 176.117 0.272 0.000 1.056 212 I CA -1.124 60.332 61.300 0.259 0.000 1.057 212 I CB 2.417 40.514 38.000 0.162 0.000 1.240 212 I HN 0.157 nan 8.210 nan 0.000 0.423 213 V N 4.631 124.707 119.914 0.271 0.000 2.493 213 V HA -0.003 4.128 4.120 0.017 0.000 0.292 213 V C 0.818 176.925 176.094 0.022 0.000 1.016 213 V CA 0.748 63.089 62.300 0.067 0.000 1.097 213 V CB 0.752 32.657 31.823 0.137 0.000 0.947 213 V HN 0.989 nan 8.190 nan 0.000 0.479 214 S N 4.829 120.454 115.700 -0.124 0.000 3.249 214 S HA 0.335 4.816 4.470 0.017 0.000 0.237 214 S C 0.007 174.693 174.600 0.143 0.000 1.007 214 S CA 0.054 58.327 58.200 0.121 0.000 0.811 214 S CB 0.550 63.858 63.200 0.180 0.000 0.832 214 S HN 0.887 nan 8.310 nan 0.000 0.573 215 W N 0.107 121.264 121.300 -0.238 0.000 2.874 215 W HA 0.635 5.305 4.660 0.017 0.000 0.403 215 W C -0.498 175.907 176.519 -0.191 0.000 1.144 215 W CA -0.403 56.811 57.345 -0.218 0.000 1.175 215 W CB 0.289 29.623 29.460 -0.208 0.000 1.483 215 W HN 0.715 nan 8.180 nan 0.000 0.591 216 G N 0.481 109.275 108.800 -0.011 0.000 2.340 216 G HA2 0.328 4.298 3.960 0.017 0.000 0.300 216 G HA3 0.328 4.298 3.960 0.017 0.000 0.300 216 G C -1.810 173.069 174.900 -0.035 0.000 1.488 216 G CA -0.896 44.048 45.100 -0.259 0.000 0.878 216 G HN 0.610 nan 8.290 nan 0.000 0.618 220 c N 1.416 120.008 118.600 -0.012 0.000 2.955 220 c HA 0.795 5.376 4.570 0.017 0.000 0.229 220 c C -0.025 174.072 174.090 0.011 0.000 1.842 220 c CA -0.196 56.133 56.329 0.001 0.000 1.539 220 c CB -1.103 41.413 42.510 0.011 0.000 2.869 220 c HN 0.764 nan 8.230 nan 0.000 0.503 221 T N -0.139 114.431 114.554 0.027 0.000 3.289 221 T HA 0.182 4.543 4.350 0.017 0.000 0.370 221 T C -0.460 174.270 174.700 0.050 0.000 1.546 221 T CA -0.481 61.654 62.100 0.059 0.000 1.144 221 T CB 1.239 70.165 68.868 0.097 0.000 1.379 221 T HN -0.073 nan 8.240 nan 0.000 0.478 222 V N 2.589 122.516 119.914 0.022 0.000 2.557 222 V HA 0.371 4.502 4.120 0.017 0.000 0.301 222 V C 1.571 177.605 176.094 -0.100 0.000 1.026 222 V CA 1.793 64.070 62.300 -0.039 0.000 1.137 222 V CB 0.324 32.132 31.823 -0.025 0.000 0.917 222 V HN 1.443 nan 8.190 nan 0.000 0.484 223 G N 3.588 112.257 108.800 -0.218 0.000 2.136 223 G HA2 -0.187 3.784 3.960 0.017 0.000 0.242 223 G HA3 -0.187 3.784 3.960 0.017 0.000 0.242 223 G C -0.021 174.501 174.900 -0.631 0.000 0.989 223 G CA 0.058 44.941 45.100 -0.362 0.000 0.682 223 G HN 0.808 nan 8.290 nan 0.000 0.522 224 H N -1.516 117.406 119.070 -0.248 0.000 2.930 224 H HA 0.651 5.218 4.556 0.017 0.000 0.371 224 H C -0.750 174.362 175.328 -0.360 0.000 1.169 224 H CA -0.714 55.222 56.048 -0.186 0.000 1.157 224 H CB 1.527 31.238 29.762 -0.084 0.000 1.789 224 H HN 0.069 nan 8.280 nan 0.000 0.547 225 F N -0.406 119.583 119.950 0.065 0.000 2.575 225 F HA 0.496 5.033 4.527 0.017 0.000 0.330 225 F C 1.267 177.013 175.800 -0.090 0.000 1.056 225 F CA -0.690 57.314 58.000 0.006 0.000 0.964 225 F CB 1.358 40.348 39.000 -0.016 0.000 1.258 225 F HN 0.545 nan 8.300 nan 0.000 0.484 226 G N 0.350 109.239 108.800 0.148 0.000 2.503 226 G HA2 0.504 4.474 3.960 0.017 0.000 0.257 226 G HA3 0.504 4.474 3.960 0.017 0.000 0.257 226 G C -1.373 173.354 174.900 -0.289 0.000 1.214 226 G CA -0.403 44.634 45.100 -0.105 0.000 0.839 226 G HN 0.440 nan 8.290 nan 0.000 0.559 227 V N 1.556 121.017 119.914 -0.754 0.000 2.495 227 V HA 0.482 4.612 4.120 0.017 0.000 0.298 227 V C -1.042 174.490 176.094 -0.937 0.000 1.031 227 V CA -0.716 61.084 62.300 -0.832 0.000 0.871 227 V CB 1.041 31.998 31.823 -1.442 0.000 0.988 227 V HN 0.640 nan 8.190 nan 0.000 0.432 228 Y N 0.596 120.505 120.300 -0.652 0.000 2.524 228 Y HA 0.534 5.094 4.550 0.017 0.000 0.344 228 Y C 0.806 176.405 175.900 -0.501 0.000 1.012 228 Y CA -0.975 56.749 58.100 -0.626 0.000 1.068 228 Y CB 1.707 39.561 38.460 -1.009 0.000 1.249 228 Y HN 0.525 nan 8.280 nan 0.000 0.468 229 T N 2.534 117.054 114.554 -0.057 0.000 2.870 229 T HA 0.133 4.493 4.350 0.017 0.000 0.300 229 T C 0.276 175.074 174.700 0.163 0.000 0.989 229 T CA -0.498 61.652 62.100 0.083 0.000 1.139 229 T CB 0.076 69.002 68.868 0.096 0.000 0.920 229 T HN 0.408 nan 8.240 nan 0.000 0.537 230 R N 3.875 124.554 120.500 0.299 0.000 2.441 230 R HA 0.175 4.525 4.340 0.017 0.000 0.300 230 R C 0.980 177.528 176.300 0.413 0.000 1.284 230 R CA -0.238 56.112 56.100 0.416 0.000 1.069 230 R CB -0.389 30.112 30.300 0.335 0.000 1.087 230 R HN 0.528 nan 8.270 nan 0.000 0.519 231 V N 2.424 122.577 119.914 0.397 0.000 2.469 231 V HA -0.305 3.826 4.120 0.017 0.000 0.251 231 V C 2.244 178.541 176.094 0.338 0.000 1.064 231 V CA 2.263 64.811 62.300 0.413 0.000 1.066 231 V CB -0.398 31.612 31.823 0.312 0.000 0.667 231 V HN 0.873 nan 8.190 nan 0.000 0.461 232 S N -0.327 115.504 115.700 0.218 0.000 2.419 232 S HA -0.271 4.210 4.470 0.017 0.000 0.235 232 S C 1.735 176.397 174.600 0.103 0.000 1.019 232 S CA 1.197 59.475 58.200 0.131 0.000 0.982 232 S CB -0.401 62.827 63.200 0.048 0.000 0.789 232 S HN 0.644 nan 8.310 nan 0.000 0.490 233 Q N -0.287 119.547 119.800 0.056 0.000 2.472 233 Q HA 0.103 4.453 4.340 0.017 0.000 0.208 233 Q C 0.311 176.173 176.000 -0.229 0.000 0.958 233 Q CA 0.745 56.490 55.803 -0.097 0.000 0.932 233 Q CB -0.170 28.468 28.738 -0.166 0.000 1.007 233 Q HN 0.860 nan 8.270 nan 0.000 0.508 234 Y N -1.136 119.332 120.300 0.280 0.000 2.557 234 Y HA 0.125 4.686 4.550 0.018 0.000 0.247 234 Y C 1.745 177.853 175.900 0.347 0.000 1.164 234 Y CA -0.508 57.790 58.100 0.330 0.000 1.218 234 Y CB 0.377 38.957 38.460 0.201 0.000 1.210 234 Y HN -0.055 nan 8.280 nan 0.000 0.529 235 I N 0.609 121.377 120.570 0.330 0.000 2.087 235 I HA -0.330 3.850 4.170 0.017 0.000 0.240 235 I C 2.000 178.250 176.117 0.221 0.000 1.054 235 I CA 1.802 63.248 61.300 0.243 0.000 1.311 235 I CB -1.047 37.054 38.000 0.168 0.000 1.024 235 I HN 0.367 nan 8.210 nan 0.000 0.402 236 E N -0.548 119.783 120.200 0.220 0.000 2.058 236 E HA -0.279 4.081 4.350 0.017 0.000 0.194 236 E C 2.085 178.821 176.600 0.227 0.000 0.997 236 E CA 1.606 58.112 56.400 0.176 0.000 0.801 236 E CB -0.342 29.448 29.700 0.150 0.000 0.746 236 E HN 0.563 nan 8.360 nan 0.000 0.450 237 W N 1.579 122.980 121.300 0.168 0.000 2.335 237 W HA -0.204 4.466 4.660 0.017 0.000 0.311 237 W C 1.837 178.410 176.519 0.089 0.000 1.213 237 W CA 1.536 58.998 57.345 0.194 0.000 1.274 237 W CB -0.349 29.364 29.460 0.422 0.000 1.148 237 W HN -0.024 nan 8.180 nan 0.000 0.498 238 L N -0.011 121.350 121.223 0.231 0.000 2.017 238 L HA -0.267 4.084 4.340 0.017 0.000 0.208 238 L C 2.667 179.408 176.870 -0.215 0.000 1.073 238 L CA 1.714 56.522 54.840 -0.053 0.000 0.745 238 L CB -1.183 40.937 42.059 0.102 0.000 0.894 238 L HN 0.062 nan 8.230 nan 0.000 0.432 239 Q N -0.009 119.738 119.800 -0.090 0.000 2.084 239 Q HA -0.258 4.093 4.340 0.017 0.000 0.202 239 Q C 2.226 178.127 176.000 -0.165 0.000 0.978 239 Q CA 1.530 57.261 55.803 -0.121 0.000 0.844 239 Q CB -0.155 28.565 28.738 -0.031 0.000 0.898 239 Q HN 0.392 nan 8.270 nan 0.000 0.426 240 K N 0.994 121.309 120.400 -0.141 0.000 2.097 240 K HA -0.118 4.212 4.320 0.017 0.000 0.205 240 K C 1.980 178.439 176.600 -0.236 0.000 1.050 240 K CA 0.778 56.977 56.287 -0.145 0.000 0.938 240 K CB 0.027 32.468 32.500 -0.098 0.000 0.718 240 K HN 0.138 nan 8.250 nan 0.000 0.442 241 L N 0.373 121.366 121.223 -0.383 0.000 2.056 241 L HA -0.118 4.232 4.340 0.017 0.000 0.207 241 L C 2.527 179.074 176.870 -0.539 0.000 1.078 241 L CA 1.058 55.615 54.840 -0.471 0.000 0.749 241 L CB -0.258 41.388 42.059 -0.690 0.000 0.901 241 L HN 0.261 nan 8.230 nan 0.000 0.433 242 M N -0.719 118.436 119.600 -0.742 0.000 2.460 242 M HA -0.147 4.343 4.480 0.017 0.000 0.263 242 M C 1.671 177.813 176.300 -0.264 0.000 1.071 242 M CA 1.455 56.173 55.300 -0.970 0.000 1.096 242 M CB -0.159 31.809 32.600 -1.053 0.000 1.408 242 M HN 0.155 nan 8.290 nan 0.000 0.463 243 R N -0.837 119.558 120.500 -0.175 0.000 2.359 243 R HA 0.193 4.544 4.340 0.017 0.000 0.231 243 R C 0.071 176.363 176.300 -0.013 0.000 0.913 243 R CA -0.187 55.885 56.100 -0.046 0.000 1.075 243 R CB 0.331 30.600 30.300 -0.053 0.000 1.087 243 R HN 0.106 nan 8.270 nan 0.000 0.515 244 S N 0.734 116.421 115.700 -0.022 0.000 2.687 244 S HA 0.205 4.686 4.470 0.017 0.000 0.283 244 S C -0.137 174.503 174.600 0.067 0.000 1.170 244 S CA -0.803 57.399 58.200 0.004 0.000 1.008 244 S CB 1.567 64.742 63.200 -0.043 0.000 1.026 244 S HN 0.108 nan 8.310 nan 0.000 0.541 245 E N 2.461 122.686 120.200 0.042 0.000 2.354 245 E HA 0.222 4.583 4.350 0.017 0.000 0.269 245 E C -2.177 174.452 176.600 0.049 0.000 1.036 245 E CA -1.667 54.760 56.400 0.045 0.000 0.876 245 E CB 0.058 29.771 29.700 0.021 0.000 1.009 245 E HN 0.342 nan 8.360 nan 0.000 0.416 246 P HA 0.018 nan 4.420 nan 0.000 0.268 246 P C -0.532 176.775 177.300 0.012 0.000 1.205 246 P CA 0.041 63.160 63.100 0.031 0.000 0.771 246 P CB 0.716 32.416 31.700 0.001 0.000 0.858 247 R N 3.299 123.802 120.500 0.004 0.000 2.532 247 R HA 0.270 4.620 4.340 0.017 0.000 0.272 247 R C -1.301 174.989 176.300 -0.017 0.000 1.032 247 R CA -1.772 54.322 56.100 -0.010 0.000 1.089 247 R CB -0.748 29.539 30.300 -0.021 0.000 1.098 247 R HN 0.343 nan 8.270 nan 0.000 0.526 248 P HA -0.165 nan 4.420 nan 0.000 0.213 248 P C 0.539 177.821 177.300 -0.029 0.000 1.176 248 P CA 1.312 64.400 63.100 -0.021 0.000 0.919 248 P CB -0.089 31.598 31.700 -0.022 0.000 0.791 249 G N -1.512 107.256 108.800 -0.053 0.000 2.580 249 G HA2 0.259 4.230 3.960 0.017 0.000 0.278 249 G HA3 0.259 4.230 3.960 0.017 0.000 0.278 249 G C 1.106 175.953 174.900 -0.089 0.000 1.212 249 G CA -0.503 44.551 45.100 -0.077 0.000 0.939 249 G HN -0.017 nan 8.290 nan 0.000 0.513 250 V N -0.021 119.830 119.914 -0.106 0.000 2.255 250 V HA -0.027 4.103 4.120 0.017 0.000 0.243 250 V C 1.398 177.376 176.094 -0.193 0.000 1.038 250 V CA 0.809 63.061 62.300 -0.079 0.000 1.008 250 V CB -0.659 31.196 31.823 0.054 0.000 0.645 250 V HN 0.448 nan 8.190 nan 0.000 0.449 251 L N 1.174 122.127 121.223 -0.450 0.000 2.410 251 L HA 0.437 4.787 4.340 0.017 0.000 0.273 251 L C -0.644 176.050 176.870 -0.294 0.000 1.152 251 L CA 0.310 54.819 54.840 -0.551 0.000 0.855 251 L CB 0.883 42.304 42.059 -1.063 0.000 1.129 251 L HN 0.217 nan 8.230 nan 0.000 0.463 252 L N 5.221 126.334 121.223 -0.184 0.000 2.470 252 L HA 0.580 4.931 4.340 0.017 0.000 0.268 252 L C -1.137 175.720 176.870 -0.023 0.000 0.964 252 L CA -0.478 54.308 54.840 -0.090 0.000 0.839 252 L CB 1.649 43.675 42.059 -0.056 0.000 1.276 252 L HN 0.551 nan 8.230 nan 0.000 0.403 253 R N 3.971 124.475 120.500 0.007 0.000 2.215 253 R HA 0.804 5.154 4.340 0.017 0.000 0.337 253 R C -0.569 175.801 176.300 0.117 0.000 1.010 253 R CA -0.130 56.017 56.100 0.077 0.000 0.871 253 R CB 1.413 31.748 30.300 0.058 0.000 1.134 253 R HN 0.732 nan 8.270 nan 0.000 0.477 254 A N 5.517 128.470 122.820 0.222 0.000 2.305 254 A HA 0.646 4.976 4.320 0.017 0.000 0.322 254 A C -2.240 175.580 177.584 0.395 0.000 1.187 254 A CA -1.887 50.304 52.037 0.257 0.000 0.825 254 A CB 0.355 19.461 19.000 0.176 0.000 1.164 254 A HN 0.471 nan 8.150 nan 0.000 0.498 255 P HA 0.215 nan 4.420 nan 0.000 0.268 255 P C -0.970 176.563 177.300 0.388 0.000 1.208 255 P CA 0.442 63.688 63.100 0.244 0.000 0.777 255 P CB 0.367 32.148 31.700 0.134 0.000 0.875 256 F N 2.284 122.256 119.950 0.037 0.000 2.588 256 F HA 0.447 4.984 4.527 0.018 0.000 0.314 256 F C -2.365 173.372 175.800 -0.104 0.000 1.134 256 F CA -2.202 55.743 58.000 -0.090 0.000 0.961 256 F CB 0.766 39.494 39.000 -0.453 0.000 1.239 256 F HN 0.225 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 62.416 63.100 -1.141 0.000 0.800 257 P CB 0.000 31.337 31.700 -0.604 0.000 0.726