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 2a3w_1_S DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.282 175.328 -0.076 0.000 0.993 1 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 1 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 2 T N 1.585 116.158 114.554 0.032 0.000 2.829 2 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 2 T C -0.476 174.198 174.700 -0.044 0.000 0.999 2 T CA -0.792 61.317 62.100 0.014 0.000 0.983 2 T CB 1.728 70.642 68.868 0.077 0.000 0.968 2 T HN 0.517 nan 8.240 nan 0.000 0.446 3 D N 2.603 122.967 120.400 -0.061 0.000 2.352 3 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 3 D C 0.120 176.305 176.300 -0.192 0.000 1.224 3 D CA -0.578 53.363 54.000 -0.097 0.000 0.879 3 D CB 0.613 41.393 40.800 -0.034 0.000 1.057 3 D HN 0.135 nan 8.370 nan 0.000 0.491 4 L N 2.701 123.679 121.223 -0.409 0.000 2.653 4 L HA 0.180 4.520 4.340 -0.000 0.000 0.231 4 L C 0.581 177.315 176.870 -0.226 0.000 1.153 4 L CA 0.027 54.502 54.840 -0.608 0.000 0.933 4 L CB -0.947 40.178 42.059 -1.557 0.000 1.175 4 L HN 0.249 nan 8.230 nan 0.000 0.473 5 S N 0.487 116.179 115.700 -0.015 0.000 2.626 5 S HA 0.267 4.737 4.470 -0.000 0.000 0.303 5 S C 1.428 176.086 174.600 0.096 0.000 1.256 5 S CA 0.843 59.133 58.200 0.150 0.000 1.069 5 S CB 0.008 63.270 63.200 0.103 0.000 0.807 5 S HN 0.707 nan 8.310 nan 0.000 0.500 6 G N 2.816 111.685 108.800 0.116 0.000 2.155 6 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.257 6 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.257 6 G C -0.140 174.774 174.900 0.022 0.000 0.983 6 G CA 0.569 45.688 45.100 0.032 0.000 0.676 6 G HN 0.615 nan 8.290 nan 0.000 0.528 7 K N -0.857 119.606 120.400 0.105 0.000 2.400 7 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 7 K C -0.035 176.684 176.600 0.199 0.000 0.995 7 K CA -0.509 55.818 56.287 0.066 0.000 0.840 7 K CB 3.068 35.538 32.500 -0.049 0.000 1.293 7 K HN 0.641 nan 8.250 nan 0.000 0.445 8 V N -1.862 118.122 119.914 0.116 0.000 3.040 8 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 8 V C -1.025 175.116 176.094 0.078 0.000 1.115 8 V CA -1.079 61.350 62.300 0.215 0.000 0.998 8 V CB 1.161 33.153 31.823 0.280 0.000 1.042 8 V HN 0.483 nan 8.190 nan 0.000 0.433 9 F N 1.501 121.599 119.950 0.247 0.000 2.427 9 F HA 0.630 5.156 4.527 -0.000 0.000 0.352 9 F C 0.399 176.139 175.800 -0.100 0.000 1.100 9 F CA -0.658 57.297 58.000 -0.074 0.000 1.191 9 F CB 1.491 40.390 39.000 -0.169 0.000 1.128 9 F HN 0.326 nan 8.300 nan 0.000 0.533 10 V N 5.382 125.263 119.914 -0.055 0.000 2.347 10 V HA 0.262 4.382 4.120 -0.000 0.000 0.280 10 V C -0.542 175.339 176.094 -0.354 0.000 1.021 10 V CA -0.808 61.449 62.300 -0.072 0.000 0.847 10 V CB 0.629 32.426 31.823 -0.044 0.000 0.990 10 V HN 0.407 nan 8.190 nan 0.000 0.444 11 F N 6.517 126.465 119.950 -0.003 0.000 2.351 11 F HA 0.397 4.924 4.527 -0.000 0.000 0.362 11 F C -1.647 174.022 175.800 -0.220 0.000 1.131 11 F CA -2.378 55.553 58.000 -0.115 0.000 1.187 11 F CB 0.900 39.892 39.000 -0.012 0.000 1.434 11 F HN 0.386 nan 8.300 nan 0.000 0.553 12 P HA -0.016 nan 4.420 nan 0.000 0.241 12 P C -0.305 176.943 177.300 -0.086 0.000 1.191 12 P CA 0.483 63.448 63.100 -0.225 0.000 0.771 12 P CB 0.309 31.732 31.700 -0.462 0.000 0.929 13 R N -1.262 119.222 120.500 -0.027 0.000 2.710 13 R HA 0.402 4.742 4.340 -0.000 0.000 0.270 13 R C -1.146 175.163 176.300 0.015 0.000 1.021 13 R CA -0.872 55.249 56.100 0.035 0.000 0.889 13 R CB 0.961 31.355 30.300 0.157 0.000 1.243 13 R HN -0.237 nan 8.270 nan 0.000 0.464 14 E N 1.616 121.814 120.200 -0.004 0.000 2.316 14 E HA 0.240 4.590 4.350 -0.000 0.000 0.275 14 E C -1.058 175.561 176.600 0.030 0.000 1.029 14 E CA 0.009 56.403 56.400 -0.010 0.000 0.871 14 E CB 0.807 30.495 29.700 -0.020 0.000 1.022 14 E HN 0.674 nan 8.360 nan 0.000 0.418 15 S N 1.824 117.544 115.700 0.033 0.000 2.643 15 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 15 S C -0.498 174.135 174.600 0.055 0.000 1.166 15 S CA -0.795 57.439 58.200 0.056 0.000 0.815 15 S CB 1.490 64.742 63.200 0.087 0.000 1.139 15 S HN 0.323 nan 8.310 nan 0.000 0.472 16 V N 0.749 120.713 119.914 0.083 0.000 3.376 16 V HA 0.319 4.439 4.120 -0.000 0.000 0.313 16 V C 0.938 177.145 176.094 0.188 0.000 1.393 16 V CA 1.285 63.660 62.300 0.124 0.000 1.125 16 V CB -0.239 31.659 31.823 0.125 0.000 1.037 16 V HN 1.050 nan 8.190 nan 0.000 0.440 17 T N -0.778 113.864 114.554 0.146 0.000 3.138 17 T HA 0.188 4.537 4.350 -0.000 0.000 0.245 17 T C 0.181 175.021 174.700 0.234 0.000 0.982 17 T CA -0.002 62.225 62.100 0.211 0.000 1.134 17 T CB 0.181 69.144 68.868 0.158 0.000 1.032 17 T HN 0.396 nan 8.240 nan 0.000 0.442 18 D N 3.317 123.808 120.400 0.151 0.000 2.417 18 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 18 D C 0.087 176.483 176.300 0.161 0.000 1.166 18 D CA 0.466 54.554 54.000 0.147 0.000 0.881 18 D CB 0.313 41.220 40.800 0.179 0.000 1.164 18 D HN 0.630 nan 8.370 nan 0.000 0.467 19 H N -1.755 117.310 119.070 -0.008 0.000 2.967 19 H HA 0.508 5.063 4.556 -0.000 0.000 0.318 19 H C -1.776 173.535 175.328 -0.028 0.000 1.375 19 H CA -0.971 55.049 56.048 -0.047 0.000 1.132 19 H CB 0.385 29.922 29.762 -0.374 0.000 1.848 19 H HN 0.067 nan 8.280 nan 0.000 0.524 20 V N 2.153 122.067 119.914 -0.000 0.000 2.487 20 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 20 V C -0.362 175.718 176.094 -0.024 0.000 1.028 20 V CA -0.963 61.227 62.300 -0.183 0.000 0.860 20 V CB 1.479 32.982 31.823 -0.532 0.000 0.991 20 V HN 0.632 nan 8.190 nan 0.000 0.427 21 N N 3.862 122.566 118.700 0.006 0.000 2.444 21 N HA 0.472 5.211 4.740 -0.000 0.000 0.271 21 N C -0.857 174.670 175.510 0.029 0.000 1.069 21 N CA -0.426 52.643 53.050 0.032 0.000 0.965 21 N CB 1.596 40.103 38.487 0.034 0.000 1.092 21 N HN 0.373 nan 8.380 nan 0.000 0.476 22 L N 3.273 124.501 121.223 0.009 0.000 2.272 22 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 22 L C -0.070 176.802 176.870 0.004 0.000 1.032 22 L CA -0.412 54.460 54.840 0.053 0.000 0.810 22 L CB 0.846 42.959 42.059 0.091 0.000 1.205 22 L HN 0.415 nan 8.230 nan 0.000 0.422 23 I N 2.422 122.991 120.570 -0.002 0.000 2.339 23 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 23 I C 0.315 176.429 176.117 -0.004 0.000 0.994 23 I CA -0.128 61.152 61.300 -0.033 0.000 1.191 23 I CB 1.768 39.724 38.000 -0.073 0.000 1.343 23 I HN 0.509 nan 8.210 nan 0.000 0.458 24 T N 6.203 120.769 114.554 0.019 0.000 2.863 24 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 24 T C -2.264 172.472 174.700 0.061 0.000 1.009 24 T CA -1.734 60.401 62.100 0.060 0.000 0.989 24 T CB 1.524 70.450 68.868 0.097 0.000 1.004 24 T HN 0.421 nan 8.240 nan 0.000 0.455 25 P HA 0.229 nan 4.420 nan 0.000 0.246 25 P C -0.442 176.904 177.300 0.076 0.000 1.686 25 P CA -0.339 62.806 63.100 0.075 0.000 0.867 25 P CB -0.476 31.274 31.700 0.083 0.000 1.733 26 L N 1.396 122.669 121.223 0.083 0.000 2.261 26 L HA 0.180 4.519 4.340 -0.000 0.000 0.289 26 L C 1.152 178.072 176.870 0.083 0.000 1.059 26 L CA 0.159 55.058 54.840 0.099 0.000 0.816 26 L CB 0.476 42.619 42.059 0.140 0.000 1.191 26 L HN 0.037 nan 8.230 nan 0.000 0.431 27 E N 3.472 123.715 120.200 0.072 0.000 2.490 27 E HA 0.123 4.472 4.350 -0.000 0.000 0.209 27 E C -0.491 176.139 176.600 0.050 0.000 0.971 27 E CA -0.299 56.134 56.400 0.055 0.000 0.988 27 E CB 0.244 29.969 29.700 0.042 0.000 1.029 27 E HN 0.550 nan 8.360 nan 0.000 0.496 28 K N 1.502 121.937 120.400 0.060 0.000 2.164 28 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 28 K C -2.890 173.751 176.600 0.067 0.000 0.951 28 K CA -2.504 53.809 56.287 0.042 0.000 0.844 28 K CB 1.328 33.845 32.500 0.028 0.000 1.099 28 K HN -0.297 nan 8.250 nan 0.000 0.435 29 P HA 0.017 nan 4.420 nan 0.000 0.267 29 P C -0.693 176.680 177.300 0.122 0.000 1.200 29 P CA -0.132 63.013 63.100 0.076 0.000 0.772 29 P CB 0.432 32.133 31.700 0.002 0.000 0.855 30 L N 3.198 124.548 121.223 0.212 0.000 2.281 30 L HA 0.170 4.510 4.340 -0.000 0.000 0.285 30 L C 1.534 178.653 176.870 0.414 0.000 1.074 30 L CA 0.155 55.170 54.840 0.292 0.000 0.817 30 L CB 0.601 42.844 42.059 0.307 0.000 1.168 30 L HN 0.467 nan 8.230 nan 0.000 0.434 31 Q N 1.660 121.662 119.800 0.337 0.000 2.324 31 Q HA 0.156 4.496 4.340 -0.000 0.000 0.207 31 Q C -0.214 175.902 176.000 0.193 0.000 0.928 31 Q CA 0.589 56.588 55.803 0.326 0.000 0.890 31 Q CB 0.661 29.522 28.738 0.205 0.000 1.001 31 Q HN 0.602 nan 8.270 nan 0.000 0.517 32 N N -0.157 118.678 118.700 0.224 0.000 2.225 32 N HA 0.436 5.176 4.740 -0.000 0.000 0.298 32 N C -1.317 174.401 175.510 0.346 0.000 1.076 32 N CA -0.357 52.780 53.050 0.145 0.000 0.792 32 N CB 2.147 40.655 38.487 0.036 0.000 1.498 32 N HN 0.009 nan 8.380 nan 0.000 0.474 33 F N -1.666 118.404 119.950 0.199 0.000 2.693 33 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 33 F C -1.287 174.630 175.800 0.196 0.000 1.129 33 F CA -0.631 57.498 58.000 0.216 0.000 0.948 33 F CB 1.544 40.675 39.000 0.218 0.000 1.315 33 F HN 0.138 nan 8.300 nan 0.000 0.447 34 T N 3.385 118.209 114.554 0.450 0.000 2.886 34 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 34 T C -1.873 173.211 174.700 0.640 0.000 1.012 34 T CA -0.468 61.851 62.100 0.365 0.000 0.982 34 T CB 1.718 70.684 68.868 0.165 0.000 1.018 34 T HN 0.852 nan 8.240 nan 0.000 0.451 35 L N 2.893 124.399 121.223 0.471 0.000 2.409 35 L HA 0.801 5.140 4.340 -0.000 0.000 0.272 35 L C -1.453 175.604 176.870 0.312 0.000 0.980 35 L CA -0.193 54.864 54.840 0.363 0.000 0.826 35 L CB 1.025 43.162 42.059 0.129 0.000 1.268 35 L HN 0.831 nan 8.230 nan 0.000 0.407 36 c N 4.761 123.594 118.600 0.387 0.000 2.634 36 c HA 0.937 5.507 4.570 -0.000 0.000 0.313 36 c C -0.797 173.446 174.090 0.254 0.000 1.198 36 c CA -0.792 55.649 56.329 0.185 0.000 1.605 36 c CB 0.956 43.701 42.510 0.392 0.000 2.196 36 c HN 0.814 nan 8.230 nan 0.000 0.486 37 F N -0.578 119.327 119.950 -0.074 0.000 2.770 37 F HA 0.698 5.225 4.527 0.000 0.000 0.313 37 F C -1.076 174.703 175.800 -0.034 0.000 1.154 37 F CA -1.224 56.744 58.000 -0.053 0.000 0.923 37 F CB 0.845 39.815 39.000 -0.050 0.000 1.301 37 F HN 0.378 nan 8.300 nan 0.000 0.449 38 R N 1.233 121.902 120.500 0.281 0.000 2.514 38 R HA 0.910 5.250 4.340 -0.000 0.000 0.301 38 R C -1.098 175.564 176.300 0.603 0.000 0.962 38 R CA -1.034 55.313 56.100 0.412 0.000 0.882 38 R CB 1.998 32.574 30.300 0.459 0.000 1.143 38 R HN 0.992 nan 8.270 nan 0.000 0.452 39 A N 2.092 125.239 122.820 0.545 0.000 2.435 39 A HA 0.577 4.896 4.320 -0.000 0.000 0.304 39 A C -1.979 175.736 177.584 0.218 0.000 1.064 39 A CA -0.510 51.818 52.037 0.485 0.000 0.727 39 A CB 1.608 20.907 19.000 0.497 0.000 1.284 39 A HN 0.636 nan 8.150 nan 0.000 0.415 40 Y N 1.173 121.407 120.300 -0.109 0.000 2.317 40 Y HA 0.653 5.203 4.550 -0.000 0.000 0.325 40 Y C -0.522 175.255 175.900 -0.206 0.000 1.066 40 Y CA -1.000 56.818 58.100 -0.471 0.000 1.203 40 Y CB 1.599 39.192 38.460 -1.444 0.000 1.127 40 Y HN 0.862 nan 8.280 nan 0.000 0.451 41 S N 3.445 119.075 115.700 -0.116 0.000 2.540 41 S HA 0.461 4.931 4.470 -0.000 0.000 0.275 41 S C -0.862 173.588 174.600 -0.250 0.000 1.123 41 S CA -0.583 57.417 58.200 -0.334 0.000 0.907 41 S CB 0.954 63.907 63.200 -0.412 0.000 1.081 41 S HN 0.672 nan 8.310 nan 0.000 0.476 42 D N 3.215 123.425 120.400 -0.317 0.000 2.463 42 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 42 D C 0.164 176.522 176.300 0.096 0.000 1.174 42 D CA -0.283 53.600 54.000 -0.194 0.000 0.829 42 D CB -0.296 40.291 40.800 -0.354 0.000 0.993 42 D HN 0.391 nan 8.370 nan 0.000 0.497 43 L N 0.446 121.685 121.223 0.026 0.000 2.416 43 L HA 0.147 4.486 4.340 -0.000 0.000 0.272 43 L C 1.224 178.242 176.870 0.247 0.000 1.161 43 L CA -0.097 54.787 54.840 0.072 0.000 0.845 43 L CB 1.277 43.262 42.059 -0.123 0.000 1.119 43 L HN 0.032 nan 8.230 nan 0.000 0.464 44 S N 1.019 116.778 115.700 0.098 0.000 2.499 44 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 44 S C 0.694 175.247 174.600 -0.078 0.000 1.050 44 S CA -0.194 57.935 58.200 -0.119 0.000 0.928 44 S CB 0.227 63.323 63.200 -0.172 0.000 0.803 44 S HN 0.669 nan 8.310 nan 0.000 0.506 45 R N 1.440 121.941 120.500 0.001 0.000 2.801 45 R HA 0.605 4.945 4.340 -0.000 0.000 0.273 45 R C 0.175 176.478 176.300 0.006 0.000 1.080 45 R CA -0.084 56.015 56.100 -0.002 0.000 1.197 45 R CB 0.099 30.413 30.300 0.022 0.000 1.109 45 R HN 0.078 nan 8.270 nan 0.000 0.535 46 A N 1.002 123.781 122.820 -0.068 0.000 2.445 46 A HA 0.357 4.677 4.320 -0.000 0.000 0.242 46 A C -0.831 176.659 177.584 -0.156 0.000 1.075 46 A CA -0.188 51.697 52.037 -0.254 0.000 0.777 46 A CB -0.252 18.637 19.000 -0.186 0.000 1.013 46 A HN 0.752 nan 8.150 nan 0.000 0.493 47 Y N -0.710 119.344 120.300 -0.411 0.000 2.581 47 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 47 Y C -0.163 175.557 175.900 -0.300 0.000 1.108 47 Y CA -0.793 57.168 58.100 -0.232 0.000 1.033 47 Y CB 0.729 39.177 38.460 -0.020 0.000 1.318 47 Y HN 0.599 nan 8.280 nan 0.000 0.459 48 S N 1.669 117.474 115.700 0.174 0.000 2.545 48 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 48 S C 0.066 174.793 174.600 0.211 0.000 1.299 48 S CA -0.431 57.910 58.200 0.234 0.000 1.048 48 S CB 0.621 63.962 63.200 0.235 0.000 0.938 48 S HN 0.693 nan 8.310 nan 0.000 0.496 49 L N 4.172 125.507 121.223 0.187 0.000 2.286 49 L HA 0.555 4.895 4.340 -0.000 0.000 0.203 49 L C -0.000 176.827 176.870 -0.071 0.000 1.068 49 L CA 1.055 55.912 54.840 0.029 0.000 0.811 49 L CB -0.455 41.765 42.059 0.267 0.000 0.989 49 L HN 0.792 nan 8.230 nan 0.000 0.467 50 F N -0.448 119.463 119.950 -0.066 0.000 2.653 50 F HA 0.455 4.982 4.527 -0.000 0.000 0.327 50 F C -0.487 175.347 175.800 0.057 0.000 1.195 50 F CA -0.601 57.355 58.000 -0.072 0.000 0.993 50 F CB 1.479 40.435 39.000 -0.073 0.000 1.259 50 F HN -0.261 nan 8.300 nan 0.000 0.478 51 S N 6.129 121.630 115.700 -0.332 0.000 2.530 51 S HA 0.489 4.959 4.470 -0.000 0.000 0.322 51 S C -1.960 172.498 174.600 -0.238 0.000 1.085 51 S CA -0.315 57.792 58.200 -0.155 0.000 1.096 51 S CB 0.582 63.735 63.200 -0.077 0.000 0.988 51 S HN 0.596 nan 8.310 nan 0.000 0.466 52 Y N 5.498 125.681 120.300 -0.196 0.000 2.363 52 Y HA 0.608 5.158 4.550 -0.000 0.000 0.325 52 Y C -1.105 174.787 175.900 -0.013 0.000 0.984 52 Y CA -1.025 56.996 58.100 -0.131 0.000 1.248 52 Y CB 0.656 39.107 38.460 -0.016 0.000 1.116 52 Y HN 0.652 nan 8.280 nan 0.000 0.470 53 N N 2.488 121.229 118.700 0.069 0.000 2.319 53 N HA 0.582 5.322 4.740 -0.000 0.000 0.305 53 N C -0.762 174.861 175.510 0.190 0.000 1.103 53 N CA -0.381 52.758 53.050 0.147 0.000 0.815 53 N CB 1.943 40.494 38.487 0.106 0.000 1.288 53 N HN 0.650 nan 8.380 nan 0.000 0.493 54 T N -1.923 112.762 114.554 0.219 0.000 2.942 54 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 54 T C -0.064 174.574 174.700 -0.104 0.000 1.044 54 T CA -0.822 61.357 62.100 0.133 0.000 1.023 54 T CB 1.169 70.093 68.868 0.094 0.000 1.123 54 T HN 0.282 nan 8.240 nan 0.000 0.512 55 Q N 0.375 119.801 119.800 -0.624 0.000 2.262 55 Q HA 0.384 4.724 4.340 -0.000 0.000 0.298 55 Q C 1.486 177.352 176.000 -0.224 0.000 1.083 55 Q CA 1.910 57.326 55.803 -0.645 0.000 0.962 55 Q CB -0.599 27.720 28.738 -0.697 0.000 1.104 55 Q HN 1.418 nan 8.270 nan 0.000 0.376 56 G N 4.059 112.784 108.800 -0.125 0.000 2.168 56 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 56 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 56 G C -0.114 174.784 174.900 -0.003 0.000 0.977 56 G CA 0.368 45.440 45.100 -0.047 0.000 0.659 56 G HN 0.574 nan 8.290 nan 0.000 0.533 57 R N 0.403 120.913 120.500 0.017 0.000 2.467 57 R HA 0.363 4.703 4.340 -0.000 0.000 0.299 57 R C -1.236 175.107 176.300 0.071 0.000 1.120 57 R CA -0.797 55.337 56.100 0.058 0.000 0.940 57 R CB 1.140 31.497 30.300 0.095 0.000 1.161 57 R HN 0.238 nan 8.270 nan 0.000 0.506 58 D N 1.546 121.972 120.400 0.044 0.000 2.339 58 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 58 D C 0.018 176.330 176.300 0.020 0.000 1.115 58 D CA 0.274 54.288 54.000 0.023 0.000 0.917 58 D CB 0.686 41.478 40.800 -0.013 0.000 1.192 58 D HN 0.366 nan 8.370 nan 0.000 0.428 59 N N 1.657 120.351 118.700 -0.010 0.000 2.714 59 N HA -0.231 4.509 4.740 -0.000 0.000 0.252 59 N C 0.470 176.023 175.510 0.072 0.000 1.014 59 N CA 0.875 53.906 53.050 -0.031 0.000 0.735 59 N CB -0.973 37.404 38.487 -0.182 0.000 0.924 59 N HN 0.561 nan 8.380 nan 0.000 0.540 60 E N 0.020 120.295 120.200 0.126 0.000 2.072 60 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 60 E C 0.293 176.934 176.600 0.068 0.000 0.985 60 E CA 0.912 57.405 56.400 0.155 0.000 0.801 60 E CB 0.177 30.041 29.700 0.274 0.000 0.750 60 E HN 0.409 nan 8.360 nan 0.000 0.452 61 L N 0.457 121.726 121.223 0.076 0.000 2.611 61 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 61 L C -2.177 174.795 176.870 0.170 0.000 0.969 61 L CA -0.882 53.931 54.840 -0.044 0.000 0.894 61 L CB 1.481 43.205 42.059 -0.559 0.000 1.229 61 L HN 0.040 nan 8.230 nan 0.000 0.416 62 L N 5.778 127.152 121.223 0.253 0.000 2.470 62 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 62 L C -1.463 175.691 176.870 0.472 0.000 0.964 62 L CA -0.358 54.678 54.840 0.326 0.000 0.839 62 L CB 2.327 44.467 42.059 0.135 0.000 1.276 62 L HN 0.307 nan 8.230 nan 0.000 0.403 63 V N 5.520 125.744 119.914 0.517 0.000 2.350 63 V HA 0.380 4.499 4.120 -0.000 0.000 0.276 63 V C -1.016 175.402 176.094 0.540 0.000 1.028 63 V CA -0.367 62.282 62.300 0.582 0.000 0.860 63 V CB 0.815 33.015 31.823 0.628 0.000 0.990 63 V HN 0.687 nan 8.190 nan 0.000 0.453 64 Y N 4.445 124.962 120.300 0.362 0.000 2.391 64 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 64 Y C -0.104 175.831 175.900 0.058 0.000 0.965 64 Y CA -1.311 56.911 58.100 0.204 0.000 1.067 64 Y CB 1.925 40.549 38.460 0.274 0.000 1.199 64 Y HN 0.601 nan 8.280 nan 0.000 0.450 65 K N 4.883 124.948 120.400 -0.559 0.000 2.347 65 K HA 0.258 4.578 4.320 -0.000 0.000 0.262 65 K C 0.330 176.449 176.600 -0.802 0.000 1.052 65 K CA -0.124 55.737 56.287 -0.710 0.000 0.946 65 K CB 0.624 32.541 32.500 -0.972 0.000 1.220 65 K HN 0.752 nan 8.250 nan 0.000 0.450 66 E N 4.131 124.065 120.200 -0.444 0.000 2.107 66 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 66 E C 0.132 176.569 176.600 -0.271 0.000 0.982 66 E CA 0.910 57.159 56.400 -0.251 0.000 0.809 66 E CB -0.021 29.657 29.700 -0.036 0.000 0.756 66 E HN 0.658 nan 8.360 nan 0.000 0.459 67 R N -1.466 118.838 120.500 -0.327 0.000 2.780 67 R HA 0.316 4.656 4.340 -0.000 0.000 0.280 67 R C -1.007 175.099 176.300 -0.323 0.000 1.016 67 R CA -0.769 55.162 56.100 -0.282 0.000 0.854 67 R CB 0.654 30.835 30.300 -0.198 0.000 1.293 67 R HN -0.175 nan 8.270 nan 0.000 0.483 68 V N 1.449 121.187 119.914 -0.293 0.000 2.644 68 V HA 0.206 4.326 4.120 -0.000 0.000 0.305 68 V C 1.567 177.538 176.094 -0.204 0.000 1.053 68 V CA 2.151 64.304 62.300 -0.245 0.000 1.186 68 V CB 0.598 32.260 31.823 -0.269 0.000 0.895 68 V HN 1.082 nan 8.190 nan 0.000 0.490 69 G N 3.827 112.517 108.800 -0.182 0.000 2.155 69 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 69 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 69 G C -0.029 174.774 174.900 -0.162 0.000 0.983 69 G CA 0.407 45.445 45.100 -0.103 0.000 0.676 69 G HN 0.742 nan 8.290 nan 0.000 0.528 70 E N -0.813 119.164 120.200 -0.371 0.000 2.260 70 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 70 E C -1.308 174.949 176.600 -0.572 0.000 0.887 70 E CA -0.728 55.478 56.400 -0.323 0.000 0.777 70 E CB 1.329 30.899 29.700 -0.217 0.000 1.205 70 E HN 0.259 nan 8.360 nan 0.000 0.414 71 Y N 0.612 120.706 120.300 -0.344 0.000 2.364 71 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 71 Y C 0.052 175.731 175.900 -0.368 0.000 0.975 71 Y CA -0.631 57.160 58.100 -0.516 0.000 1.089 71 Y CB 2.222 40.004 38.460 -1.130 0.000 1.192 71 Y HN 0.281 nan 8.280 nan 0.000 0.454 72 S N 3.444 119.215 115.700 0.118 0.000 2.482 72 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 72 S C -1.532 173.406 174.600 0.564 0.000 1.091 72 S CA -0.638 57.738 58.200 0.294 0.000 1.057 72 S CB 1.453 64.800 63.200 0.244 0.000 1.031 72 S HN 0.511 nan 8.310 nan 0.000 0.485 73 L N 3.586 125.089 121.223 0.468 0.000 2.313 73 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 73 L C -1.900 175.026 176.870 0.094 0.000 1.013 73 L CA -0.360 54.690 54.840 0.349 0.000 0.816 73 L CB 0.571 42.730 42.059 0.168 0.000 1.236 73 L HN 0.591 nan 8.230 nan 0.000 0.419 74 Y N 5.803 126.175 120.300 0.120 0.000 2.328 74 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 74 Y C -0.097 175.763 175.900 -0.067 0.000 1.008 74 Y CA -0.646 57.469 58.100 0.025 0.000 1.129 74 Y CB 1.364 39.837 38.460 0.020 0.000 1.185 74 Y HN 0.326 nan 8.280 nan 0.000 0.476 75 I N 2.494 123.024 120.570 -0.066 0.000 2.418 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 75 I C 0.750 176.698 176.117 -0.283 0.000 1.008 75 I CA -0.831 60.302 61.300 -0.278 0.000 1.104 75 I CB 1.209 38.783 38.000 -0.709 0.000 1.264 75 I HN 0.857 nan 8.210 nan 0.000 0.438 76 G N 6.173 114.844 108.800 -0.215 0.000 2.395 76 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.300 76 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.300 76 G C 1.002 175.823 174.900 -0.131 0.000 0.998 76 G CA 1.101 46.022 45.100 -0.299 0.000 1.046 76 G HN 0.870 nan 8.290 nan 0.000 0.513 77 R N -2.503 118.035 120.500 0.064 0.000 3.746 77 R HA -0.192 4.148 4.340 -0.000 0.000 0.465 77 R C 0.924 177.398 176.300 0.289 0.000 0.725 77 R CA 1.949 58.160 56.100 0.185 0.000 1.545 77 R CB -1.621 28.761 30.300 0.136 0.000 2.197 77 R HN 0.802 nan 8.270 nan 0.000 0.438 78 H N 0.748 119.793 119.070 -0.042 0.000 2.511 78 H HA 0.324 4.880 4.556 -0.000 0.000 0.346 78 H C 0.227 175.444 175.328 -0.186 0.000 1.128 78 H CA -0.293 55.697 56.048 -0.097 0.000 1.342 78 H CB 1.266 30.942 29.762 -0.143 0.000 1.470 78 H HN 0.039 nan 8.280 nan 0.000 0.546 79 K N 2.100 122.379 120.400 -0.200 0.000 2.324 79 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 79 K C -1.212 175.249 176.600 -0.232 0.000 0.932 79 K CA -0.763 55.226 56.287 -0.496 0.000 0.799 79 K CB 1.528 33.536 32.500 -0.820 0.000 1.154 79 K HN 0.407 nan 8.250 nan 0.000 0.425 80 V N -0.414 119.401 119.914 -0.165 0.000 2.769 80 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 80 V C -0.894 175.219 176.094 0.033 0.000 1.061 80 V CA -0.492 61.791 62.300 -0.028 0.000 0.931 80 V CB 1.754 33.609 31.823 0.054 0.000 1.010 80 V HN 0.818 nan 8.190 nan 0.000 0.433 81 T N 2.530 117.112 114.554 0.047 0.000 2.886 81 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 81 T C -0.476 174.257 174.700 0.054 0.000 1.012 81 T CA -0.352 61.779 62.100 0.052 0.000 0.982 81 T CB 1.723 70.589 68.868 -0.004 0.000 1.018 81 T HN 0.900 nan 8.240 nan 0.000 0.451 82 S N 1.757 117.477 115.700 0.034 0.000 2.570 82 S HA 0.598 5.068 4.470 -0.000 0.000 0.286 82 S C -0.850 173.732 174.600 -0.029 0.000 1.099 82 S CA -0.919 57.291 58.200 0.018 0.000 0.913 82 S CB 1.505 64.761 63.200 0.093 0.000 1.085 82 S HN 0.516 nan 8.310 nan 0.000 0.480 83 K N 1.128 121.517 120.400 -0.019 0.000 2.156 83 K HA 0.801 5.120 4.320 -0.000 0.000 0.254 83 K C -1.312 175.285 176.600 -0.005 0.000 0.950 83 K CA -0.746 55.530 56.287 -0.019 0.000 0.849 83 K CB 2.098 34.581 32.500 -0.028 0.000 1.100 83 K HN 0.304 nan 8.250 nan 0.000 0.434 84 V N 3.243 123.168 119.914 0.019 0.000 3.087 84 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 84 V C -1.403 174.708 176.094 0.028 0.000 1.187 84 V CA -0.935 61.379 62.300 0.023 0.000 0.999 84 V CB 1.972 33.822 31.823 0.045 0.000 1.049 84 V HN 0.628 nan 8.190 nan 0.000 0.431 85 I N 5.777 126.358 120.570 0.019 0.000 2.452 85 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 85 I C 0.272 176.420 176.117 0.050 0.000 1.079 85 I CA 0.508 61.824 61.300 0.026 0.000 1.387 85 I CB 0.511 38.520 38.000 0.016 0.000 1.404 85 I HN 0.769 nan 8.210 nan 0.000 0.522 86 E N 5.420 125.662 120.200 0.070 0.000 2.383 86 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 86 E C -1.383 175.286 176.600 0.114 0.000 0.918 86 E CA -1.271 55.189 56.400 0.101 0.000 0.764 86 E CB 1.564 31.351 29.700 0.146 0.000 1.252 86 E HN 0.272 nan 8.360 nan 0.000 0.449 87 K N 0.849 121.321 120.400 0.121 0.000 2.168 87 K HA 0.390 4.710 4.320 -0.000 0.000 0.258 87 K C -1.153 175.576 176.600 0.215 0.000 1.010 87 K CA -0.256 56.111 56.287 0.134 0.000 0.929 87 K CB 0.545 33.100 32.500 0.092 0.000 0.998 87 K HN 0.440 nan 8.250 nan 0.000 0.479 88 F N 2.478 122.457 119.950 0.047 0.000 2.557 88 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 88 F C -2.377 173.449 175.800 0.044 0.000 1.141 88 F CA -2.106 55.924 58.000 0.049 0.000 0.922 88 F CB 1.061 40.080 39.000 0.031 0.000 1.194 88 F HN 0.411 nan 8.300 nan 0.000 0.443 89 P HA 0.791 nan 4.420 nan 0.000 0.281 89 P C -1.758 175.478 177.300 -0.107 0.000 1.249 89 P CA -0.647 62.036 63.100 -0.695 0.000 0.810 89 P CB 1.669 32.895 31.700 -0.790 0.000 1.008 90 A N 1.693 124.550 122.820 0.062 0.000 2.566 90 A HA 0.637 4.956 4.320 -0.000 0.000 0.297 90 A C -3.009 174.612 177.584 0.062 0.000 1.059 90 A CA -1.351 50.730 52.037 0.073 0.000 0.691 90 A CB 0.735 19.784 19.000 0.081 0.000 1.282 90 A HN 0.362 nan 8.150 nan 0.000 0.401 91 P HA 0.366 nan 4.420 nan 0.000 0.269 91 P C -0.685 176.669 177.300 0.089 0.000 1.209 91 P CA -0.048 62.898 63.100 -0.258 0.000 0.776 91 P CB 0.959 32.489 31.700 -0.283 0.000 0.876 92 V N 2.599 122.634 119.914 0.201 0.000 2.971 92 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 92 V C -1.349 174.918 176.094 0.289 0.000 1.130 92 V CA -0.651 61.793 62.300 0.240 0.000 0.964 92 V CB 2.007 33.968 31.823 0.231 0.000 1.029 92 V HN 0.610 nan 8.190 nan 0.000 0.427 93 H N 6.274 125.444 119.070 0.166 0.000 2.481 93 H HA 0.579 5.135 4.556 -0.000 0.000 0.333 93 H C -1.322 173.968 175.328 -0.063 0.000 1.066 93 H CA -0.425 55.694 56.048 0.117 0.000 1.209 93 H CB 1.526 31.486 29.762 0.329 0.000 1.445 93 H HN 0.589 nan 8.280 nan 0.000 0.488 94 I N 5.169 125.300 120.570 -0.732 0.000 2.406 94 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 94 I C -0.403 175.319 176.117 -0.657 0.000 0.999 94 I CA -0.522 60.393 61.300 -0.642 0.000 1.124 94 I CB 1.546 39.079 38.000 -0.778 0.000 1.289 94 I HN 0.459 nan 8.210 nan 0.000 0.441 95 c N 5.482 123.953 118.600 -0.215 0.000 2.507 95 c HA 0.744 5.314 4.570 -0.000 0.000 0.319 95 c C -0.243 173.885 174.090 0.064 0.000 1.208 95 c CA -0.687 55.609 56.329 -0.055 0.000 1.619 95 c CB 1.809 44.315 42.510 -0.007 0.000 2.230 95 c HN 0.573 nan 8.230 nan 0.000 0.492 96 V N 4.046 123.969 119.914 0.015 0.000 2.686 96 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 96 V C -0.350 175.680 176.094 -0.107 0.000 1.065 96 V CA 0.109 62.318 62.300 -0.153 0.000 0.894 96 V CB 2.174 33.758 31.823 -0.397 0.000 1.004 96 V HN 1.068 nan 8.190 nan 0.000 0.424 97 S N 5.624 121.207 115.700 -0.195 0.000 2.536 97 S HA 0.845 5.315 4.470 -0.000 0.000 0.298 97 S C -1.401 172.974 174.600 -0.375 0.000 1.083 97 S CA -0.652 57.356 58.200 -0.320 0.000 0.995 97 S CB 1.897 65.001 63.200 -0.160 0.000 1.058 97 S HN 1.187 nan 8.310 nan 0.000 0.488 98 W N 1.699 122.479 121.300 -0.867 0.000 3.138 98 W HA 0.606 5.266 4.660 -0.000 0.000 0.331 98 W C -1.566 174.749 176.519 -0.340 0.000 1.166 98 W CA -0.435 56.578 57.345 -0.554 0.000 1.212 98 W CB 1.473 30.628 29.460 -0.509 0.000 1.399 98 W HN 0.911 nan 8.180 nan 0.000 0.514 99 E N 3.886 123.449 120.200 -1.062 0.000 2.216 99 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 99 E C 0.049 175.877 176.600 -1.287 0.000 0.880 99 E CA -0.133 55.733 56.400 -0.890 0.000 0.765 99 E CB 2.349 31.775 29.700 -0.457 0.000 1.174 99 E HN 0.431 nan 8.360 nan 0.000 0.417 100 S N 2.561 117.562 115.700 -1.166 0.000 2.356 100 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 100 S C 1.831 176.215 174.600 -0.359 0.000 1.032 100 S CA 2.193 59.902 58.200 -0.820 0.000 1.005 100 S CB -0.165 62.865 63.200 -0.284 0.000 0.867 100 S HN 0.669 nan 8.310 nan 0.000 0.449 101 S N 1.007 116.560 115.700 -0.244 0.000 2.400 101 S HA -0.114 4.355 4.470 -0.000 0.000 0.232 101 S C 1.950 176.475 174.600 -0.125 0.000 1.025 101 S CA 1.708 59.831 58.200 -0.128 0.000 0.993 101 S CB -0.687 62.461 63.200 -0.087 0.000 0.808 101 S HN 0.727 nan 8.310 nan 0.000 0.478 102 S N -0.457 115.134 115.700 -0.181 0.000 2.506 102 S HA 0.525 4.995 4.470 -0.000 0.000 0.219 102 S C 1.696 176.229 174.600 -0.111 0.000 1.031 102 S CA 0.591 58.714 58.200 -0.128 0.000 0.911 102 S CB -0.183 62.942 63.200 -0.124 0.000 0.812 102 S HN 1.493 nan 8.310 nan 0.000 0.497 103 G N 1.489 110.168 108.800 -0.202 0.000 2.179 103 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 103 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 103 G C 0.032 174.943 174.900 0.019 0.000 0.977 103 G CA 0.145 45.230 45.100 -0.026 0.000 0.641 103 G HN 0.498 nan 8.290 nan 0.000 0.533 104 I N 1.747 122.239 120.570 -0.130 0.000 2.533 104 I HA 0.462 4.632 4.170 -0.000 0.000 0.284 104 I C 0.943 177.059 176.117 -0.001 0.000 1.109 104 I CA 0.212 61.484 61.300 -0.048 0.000 1.412 104 I CB 0.635 38.587 38.000 -0.080 0.000 1.396 104 I HN 0.420 nan 8.210 nan 0.000 0.543 105 A N 7.246 130.123 122.820 0.095 0.000 2.303 105 A HA 0.570 4.889 4.320 -0.000 0.000 0.320 105 A C -0.130 177.436 177.584 -0.031 0.000 1.192 105 A CA -0.627 51.451 52.037 0.068 0.000 0.821 105 A CB 0.667 19.729 19.000 0.103 0.000 1.188 105 A HN 0.736 nan 8.150 nan 0.000 0.492 106 E N 1.782 121.933 120.200 -0.082 0.000 2.145 106 E HA 0.399 4.749 4.350 -0.000 0.000 0.262 106 E C -1.631 174.921 176.600 -0.080 0.000 0.883 106 E CA -0.189 56.182 56.400 -0.047 0.000 0.748 106 E CB 1.456 31.230 29.700 0.123 0.000 1.140 106 E HN 0.561 nan 8.360 nan 0.000 0.417 107 F N 2.019 121.928 119.950 -0.067 0.000 2.404 107 F HA 0.344 4.871 4.527 -0.000 0.000 0.345 107 F C -0.445 175.223 175.800 -0.221 0.000 1.110 107 F CA -0.310 57.649 58.000 -0.068 0.000 1.130 107 F CB 0.724 39.665 39.000 -0.098 0.000 1.129 107 F HN 0.388 nan 8.300 nan 0.000 0.500 108 W N 5.754 127.086 121.300 0.052 0.000 2.538 108 W HA 0.578 5.238 4.660 -0.001 0.000 0.322 108 W C -1.264 175.179 176.519 -0.125 0.000 1.028 108 W CA -0.591 56.725 57.345 -0.048 0.000 1.228 108 W CB 1.163 30.587 29.460 -0.061 0.000 1.356 108 W HN 0.018 nan 8.180 nan 0.000 0.452 109 I N 4.974 125.541 120.570 -0.005 0.000 2.382 109 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 109 I C 0.091 176.138 176.117 -0.117 0.000 1.002 109 I CA -1.236 59.992 61.300 -0.120 0.000 1.135 109 I CB 1.045 38.926 38.000 -0.199 0.000 1.288 109 I HN 0.546 nan 8.210 nan 0.000 0.448 110 N N 5.185 123.797 118.700 -0.148 0.000 2.716 110 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 110 N C 1.147 176.076 175.510 -0.969 0.000 1.033 110 N CA 1.265 54.008 53.050 -0.513 0.000 0.727 110 N CB -1.009 37.366 38.487 -0.187 0.000 0.950 110 N HN 1.120 nan 8.380 nan 0.000 0.541 111 G N -2.451 106.004 108.800 -0.576 0.000 2.162 111 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 111 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 111 G C 0.148 175.116 174.900 0.114 0.000 0.976 111 G CA 0.765 45.716 45.100 -0.248 0.000 0.655 111 G HN 0.528 nan 8.290 nan 0.000 0.533 112 T N 3.446 118.020 114.554 0.033 0.000 2.771 112 T HA 0.572 4.921 4.350 -0.000 0.000 0.281 112 T C -2.363 172.220 174.700 -0.194 0.000 0.982 112 T CA -0.937 61.148 62.100 -0.025 0.000 0.978 112 T CB 2.597 71.418 68.868 -0.078 0.000 0.930 112 T HN 0.135 nan 8.240 nan 0.000 0.447 113 P HA 0.237 nan 4.420 nan 0.000 0.276 113 P C -0.277 176.707 177.300 -0.528 0.000 1.243 113 P CA -0.359 62.098 63.100 -1.072 0.000 0.768 113 P CB 0.681 31.617 31.700 -1.273 0.000 0.856 114 L N 2.886 123.852 121.223 -0.429 0.000 2.479 114 L HA 0.294 4.634 4.340 -0.000 0.000 0.249 114 L C 0.772 177.529 176.870 -0.189 0.000 1.178 114 L CA -1.254 53.461 54.840 -0.209 0.000 0.811 114 L CB 0.376 42.386 42.059 -0.082 0.000 1.187 114 L HN 0.111 nan 8.230 nan 0.000 0.480 115 V N 1.203 121.056 119.914 -0.101 0.000 2.599 115 V HA -0.028 4.092 4.120 -0.000 0.000 0.300 115 V C 0.538 176.604 176.094 -0.046 0.000 1.034 115 V CA -0.122 62.133 62.300 -0.075 0.000 1.115 115 V CB 0.191 31.988 31.823 -0.043 0.000 0.934 115 V HN 0.598 nan 8.190 nan 0.000 0.485 116 K N 4.660 125.025 120.400 -0.059 0.000 2.382 116 K HA 0.266 4.586 4.320 -0.000 0.000 0.275 116 K C -0.040 176.564 176.600 0.006 0.000 1.009 116 K CA -0.168 56.100 56.287 -0.030 0.000 0.970 116 K CB 0.461 32.936 32.500 -0.042 0.000 0.934 116 K HN 0.518 nan 8.250 nan 0.000 0.479 117 K N 0.493 120.914 120.400 0.036 0.000 2.349 117 K HA 0.608 4.927 4.320 -0.000 0.000 0.243 117 K C -0.286 176.353 176.600 0.065 0.000 1.058 117 K CA -1.006 55.311 56.287 0.050 0.000 0.871 117 K CB 2.080 34.623 32.500 0.073 0.000 1.337 117 K HN 0.770 nan 8.250 nan 0.000 0.469 118 G N 0.702 109.547 108.800 0.076 0.000 2.719 118 G HA2 0.684 4.644 3.960 -0.000 0.000 0.298 118 G HA3 0.684 4.644 3.960 -0.000 0.000 0.298 118 G C -1.306 173.671 174.900 0.129 0.000 1.411 118 G CA -0.714 44.450 45.100 0.107 0.000 0.991 118 G HN 0.524 nan 8.290 nan 0.000 0.509 119 L N -1.121 120.231 121.223 0.215 0.000 2.653 119 L HA 0.746 5.085 4.340 -0.000 0.000 0.257 119 L C 0.235 177.270 176.870 0.275 0.000 0.969 119 L CA -1.359 53.593 54.840 0.186 0.000 0.869 119 L CB 1.864 43.985 42.059 0.104 0.000 1.439 119 L HN 0.624 nan 8.230 nan 0.000 0.414 120 R N 0.718 121.287 120.500 0.116 0.000 3.405 120 R HA -0.191 4.149 4.340 -0.000 0.000 0.258 120 R C -0.071 176.415 176.300 0.309 0.000 1.030 120 R CA 1.041 57.181 56.100 0.066 0.000 0.691 120 R CB -1.255 28.941 30.300 -0.173 0.000 1.093 120 R HN 0.910 nan 8.270 nan 0.000 0.448 121 Q N 0.213 120.125 119.800 0.186 0.000 2.274 121 Q HA 0.185 4.525 4.340 -0.000 0.000 0.280 121 Q C 1.319 177.346 176.000 0.045 0.000 1.047 121 Q CA 1.436 57.299 55.803 0.101 0.000 0.907 121 Q CB 0.439 29.200 28.738 0.039 0.000 1.171 121 Q HN 0.497 nan 8.270 nan 0.000 0.381 122 G N 3.102 111.888 108.800 -0.025 0.000 2.241 122 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.244 122 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.244 122 G C -0.353 174.300 174.900 -0.412 0.000 0.998 122 G CA 0.208 45.214 45.100 -0.157 0.000 0.621 122 G HN 0.715 nan 8.290 nan 0.000 0.519 123 Y N 1.033 121.166 120.300 -0.279 0.000 2.326 123 Y HA 0.560 5.110 4.550 -0.000 0.000 0.333 123 Y C -0.214 175.530 175.900 -0.260 0.000 1.240 123 Y CA -0.677 57.246 58.100 -0.295 0.000 1.365 123 Y CB 0.322 38.761 38.460 -0.035 0.000 1.289 123 Y HN 0.060 nan 8.280 nan 0.000 0.548 124 F N 5.192 124.879 119.950 -0.437 0.000 2.449 124 F HA 0.363 4.890 4.527 -0.000 0.000 0.342 124 F C -0.240 175.232 175.800 -0.547 0.000 1.127 124 F CA -1.385 56.475 58.000 -0.232 0.000 0.975 124 F CB 0.853 39.773 39.000 -0.134 0.000 1.146 124 F HN 0.351 nan 8.300 nan 0.000 0.444 125 V N 2.415 122.383 119.914 0.089 0.000 2.529 125 V HA 0.242 4.361 4.120 -0.000 0.000 0.292 125 V C 0.276 176.447 176.094 0.129 0.000 1.028 125 V CA -0.162 62.201 62.300 0.104 0.000 1.074 125 V CB 0.903 32.776 31.823 0.084 0.000 0.958 125 V HN 0.793 nan 8.190 nan 0.000 0.481 126 E N 5.230 125.513 120.200 0.138 0.000 2.404 126 E HA 0.563 4.913 4.350 -0.000 0.000 0.261 126 E C 0.327 177.060 176.600 0.221 0.000 1.074 126 E CA 0.667 57.152 56.400 0.142 0.000 0.917 126 E CB 1.296 31.062 29.700 0.110 0.000 0.965 126 E HN 1.135 nan 8.360 nan 0.000 0.433 127 A N 2.752 125.662 122.820 0.150 0.000 2.301 127 A HA 0.331 4.650 4.320 -0.000 0.000 0.287 127 A C -0.571 177.067 177.584 0.090 0.000 1.274 127 A CA -0.062 52.062 52.037 0.146 0.000 0.865 127 A CB 0.284 19.345 19.000 0.102 0.000 1.324 127 A HN 0.731 nan 8.150 nan 0.000 0.508 128 Q N -1.912 117.928 119.800 0.067 0.000 2.459 128 Q HA -0.114 4.226 4.340 -0.000 0.000 0.322 128 Q C -2.351 173.704 176.000 0.090 0.000 1.427 128 Q CA 0.835 56.676 55.803 0.064 0.000 0.861 128 Q CB -2.213 26.559 28.738 0.057 0.000 1.137 128 Q HN 0.659 nan 8.270 nan 0.000 0.394 129 P HA 0.299 nan 4.420 nan 0.000 0.281 129 P C -0.193 176.969 177.300 -0.229 0.000 1.264 129 P CA -0.312 62.624 63.100 -0.274 0.000 0.824 129 P CB 1.123 32.133 31.700 -1.150 0.000 1.092 130 K N 1.921 122.142 120.400 -0.298 0.000 2.235 130 K HA 0.526 4.846 4.320 -0.000 0.000 0.266 130 K C -0.290 176.112 176.600 -0.329 0.000 0.980 130 K CA -0.609 55.450 56.287 -0.381 0.000 0.849 130 K CB 1.217 33.368 32.500 -0.582 0.000 1.098 130 K HN 0.489 nan 8.250 nan 0.000 0.445 131 I N 3.235 123.637 120.570 -0.280 0.000 2.389 131 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 131 I C -0.200 175.776 176.117 -0.236 0.000 0.999 131 I CA -1.153 59.960 61.300 -0.313 0.000 1.129 131 I CB 1.884 39.718 38.000 -0.276 0.000 1.288 131 I HN 0.239 nan 8.210 nan 0.000 0.444 132 V N 5.902 125.656 119.914 -0.266 0.000 2.735 132 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 132 V C -1.397 174.556 176.094 -0.235 0.000 1.061 132 V CA -0.643 61.556 62.300 -0.168 0.000 0.913 132 V CB 2.148 33.922 31.823 -0.082 0.000 1.005 132 V HN 0.476 nan 8.190 nan 0.000 0.428 133 L N 4.512 125.641 121.223 -0.156 0.000 2.334 133 L HA 0.978 5.318 4.340 -0.000 0.000 0.276 133 L C 1.121 177.786 176.870 -0.341 0.000 1.014 133 L CA 1.145 55.860 54.840 -0.208 0.000 0.815 133 L CB 1.265 43.328 42.059 0.006 0.000 1.268 133 L HN 1.263 nan 8.230 nan 0.000 0.428 134 G N 1.151 109.554 108.800 -0.662 0.000 2.258 134 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.233 134 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.233 134 G C 0.253 174.918 174.900 -0.391 0.000 1.006 134 G CA -0.199 44.398 45.100 -0.838 0.000 0.620 134 G HN 0.470 nan 8.290 nan 0.000 0.511 135 Q N -0.268 119.302 119.800 -0.383 0.000 2.495 135 Q HA 0.572 4.912 4.340 -0.000 0.000 0.287 135 Q C -1.267 174.632 176.000 -0.168 0.000 1.078 135 Q CA -0.790 54.785 55.803 -0.380 0.000 0.793 135 Q CB 1.847 29.961 28.738 -1.040 0.000 1.459 135 Q HN 0.273 nan 8.270 nan 0.000 0.422 136 E N 1.682 121.890 120.200 0.014 0.000 2.156 136 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 136 E C -1.001 175.714 176.600 0.191 0.000 0.965 136 E CA -0.307 56.151 56.400 0.096 0.000 0.789 136 E CB 1.056 30.835 29.700 0.132 0.000 1.098 136 E HN 0.415 nan 8.360 nan 0.000 0.397 137 Q N 2.595 122.474 119.800 0.131 0.000 2.293 137 Q HA 0.166 4.506 4.340 -0.000 0.000 0.251 137 Q C -0.335 175.667 176.000 0.003 0.000 0.930 137 Q CA -0.195 55.665 55.803 0.095 0.000 0.893 137 Q CB 1.020 29.782 28.738 0.039 0.000 1.215 137 Q HN 0.356 nan 8.270 nan 0.000 0.425 138 D N -0.139 120.234 120.400 -0.045 0.000 2.474 138 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 138 D C 0.057 176.324 176.300 -0.055 0.000 1.120 138 D CA 0.380 54.348 54.000 -0.054 0.000 0.836 138 D CB 0.753 41.520 40.800 -0.055 0.000 1.019 138 D HN 0.477 nan 8.370 nan 0.000 0.507 139 S N -1.036 114.619 115.700 -0.075 0.000 2.841 139 S HA 0.335 4.805 4.470 -0.000 0.000 0.318 139 S C -0.608 174.005 174.600 0.021 0.000 1.127 139 S CA -0.760 57.418 58.200 -0.037 0.000 0.883 139 S CB 1.145 64.296 63.200 -0.083 0.000 1.271 139 S HN -0.030 nan 8.310 nan 0.000 0.567 140 Y N 1.462 121.709 120.300 -0.087 0.000 2.573 140 Y HA 0.465 5.015 4.550 -0.000 0.000 0.346 140 Y C 1.310 177.154 175.900 -0.094 0.000 1.198 140 Y CA 0.401 58.455 58.100 -0.078 0.000 1.627 140 Y CB -0.656 37.769 38.460 -0.059 0.000 1.457 140 Y HN 1.202 nan 8.280 nan 0.000 0.483 141 G N 2.087 110.715 108.800 -0.288 0.000 2.238 141 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 141 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 141 G C 0.405 175.142 174.900 -0.271 0.000 0.996 141 G CA -0.184 44.731 45.100 -0.307 0.000 0.632 141 G HN 1.203 nan 8.290 nan 0.000 0.503 142 G N -1.034 107.521 108.800 -0.408 0.000 2.933 142 G HA2 0.610 4.570 3.960 -0.000 0.000 0.203 142 G HA3 0.610 4.570 3.960 -0.000 0.000 0.203 142 G C -0.082 174.306 174.900 -0.853 0.000 1.170 142 G CA 0.598 45.122 45.100 -0.961 0.000 0.880 142 G HN 1.091 nan 8.290 nan 0.000 0.573 143 K N -0.200 119.735 120.400 -0.775 0.000 3.653 143 K HA -0.141 4.179 4.320 -0.000 0.000 0.275 143 K C -0.622 175.805 176.600 -0.289 0.000 0.962 143 K CA -0.016 56.022 56.287 -0.416 0.000 0.773 143 K CB -1.431 30.939 32.500 -0.216 0.000 1.463 143 K HN 0.252 nan 8.250 nan 0.000 0.450 144 F N 0.427 120.329 119.950 -0.079 0.000 2.375 144 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 144 F C 1.045 176.826 175.800 -0.033 0.000 1.176 144 F CA -0.905 57.053 58.000 -0.070 0.000 1.142 144 F CB 0.543 39.489 39.000 -0.091 0.000 1.275 144 F HN 0.157 nan 8.300 nan 0.000 0.544 145 D N 0.056 120.580 120.400 0.207 0.000 2.686 145 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 145 D C 0.788 177.148 176.300 0.100 0.000 1.260 145 D CA -0.533 53.537 54.000 0.116 0.000 0.910 145 D CB 1.196 42.049 40.800 0.089 0.000 1.323 145 D HN 0.514 nan 8.370 nan 0.000 0.561 146 R N 1.852 122.400 120.500 0.080 0.000 2.103 146 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 146 R C 1.503 177.833 176.300 0.051 0.000 1.142 146 R CA 2.097 58.232 56.100 0.058 0.000 0.960 146 R CB -0.005 30.324 30.300 0.049 0.000 0.858 146 R HN 0.462 nan 8.270 nan 0.000 0.439 147 S N -0.723 115.013 115.700 0.059 0.000 2.603 147 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 147 S C 1.192 175.847 174.600 0.093 0.000 0.972 147 S CA 0.503 58.740 58.200 0.063 0.000 0.935 147 S CB 0.274 63.508 63.200 0.058 0.000 0.769 147 S HN 0.468 nan 8.310 nan 0.000 0.536 148 Q N 1.371 121.237 119.800 0.111 0.000 2.189 148 Q HA 0.213 4.553 4.340 -0.000 0.000 0.223 148 Q C 0.066 176.146 176.000 0.133 0.000 0.828 148 Q CA -0.073 55.828 55.803 0.163 0.000 0.967 148 Q CB 0.948 29.822 28.738 0.226 0.000 1.139 148 Q HN 0.681 nan 8.270 nan 0.000 0.497 149 S N 0.264 116.002 115.700 0.063 0.000 2.560 149 S HA 0.137 4.606 4.470 -0.000 0.000 0.284 149 S C -0.319 174.271 174.600 -0.018 0.000 1.327 149 S CA -0.586 57.611 58.200 -0.005 0.000 1.055 149 S CB 0.436 63.614 63.200 -0.036 0.000 0.868 149 S HN 0.225 nan 8.310 nan 0.000 0.506 150 F N 3.524 123.320 119.950 -0.257 0.000 2.424 150 F HA 0.536 5.063 4.527 -0.000 0.000 0.356 150 F C -0.609 174.977 175.800 -0.356 0.000 1.110 150 F CA -0.778 56.988 58.000 -0.391 0.000 1.161 150 F CB 0.612 39.328 39.000 -0.473 0.000 1.115 150 F HN 0.457 nan 8.300 nan 0.000 0.507 151 V N 6.702 125.995 119.914 -1.035 0.000 2.417 151 V HA 0.904 5.023 4.120 -0.000 0.000 0.291 151 V C 0.272 175.701 176.094 -1.108 0.000 1.024 151 V CA 0.157 62.012 62.300 -0.742 0.000 0.861 151 V CB 0.488 32.057 31.823 -0.422 0.000 0.985 151 V HN 1.195 nan 8.190 nan 0.000 0.436 152 G N 4.808 113.220 108.800 -0.646 0.000 2.260 152 G HA2 0.110 4.069 3.960 -0.000 0.000 0.250 152 G HA3 0.110 4.069 3.960 -0.000 0.000 0.250 152 G C -1.321 173.691 174.900 0.188 0.000 1.340 152 G CA -0.702 44.143 45.100 -0.424 0.000 1.056 152 G HN 0.604 nan 8.290 nan 0.000 0.471 153 E N -0.447 119.996 120.200 0.405 0.000 2.248 153 E HA 0.683 5.033 4.350 -0.000 0.000 0.267 153 E C -0.996 176.063 176.600 0.765 0.000 0.877 153 E CA -0.682 56.088 56.400 0.617 0.000 0.759 153 E CB 2.728 32.788 29.700 0.600 0.000 1.182 153 E HN 0.472 nan 8.360 nan 0.000 0.418 154 I N 1.512 122.496 120.570 0.691 0.000 2.545 154 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 154 I C 0.103 176.371 176.117 0.252 0.000 1.040 154 I CA -0.605 60.977 61.300 0.470 0.000 1.068 154 I CB 2.203 40.390 38.000 0.311 0.000 1.251 154 I HN 0.650 nan 8.210 nan 0.000 0.424 155 G N 2.032 110.811 108.800 -0.034 0.000 2.788 155 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 155 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 155 G C -1.087 173.204 174.900 -1.015 0.000 1.392 155 G CA -0.476 44.206 45.100 -0.698 0.000 0.810 155 G HN 0.540 nan 8.290 nan 0.000 0.508 156 D N -0.569 118.879 120.400 -1.587 0.000 2.686 156 D HA -0.142 4.497 4.640 -0.000 0.000 0.235 156 D C 0.169 176.238 176.300 -0.385 0.000 1.160 156 D CA 0.598 54.156 54.000 -0.737 0.000 0.645 156 D CB -0.476 40.279 40.800 -0.074 0.000 1.039 156 D HN 0.278 nan 8.370 nan 0.000 0.423 157 L N 0.958 121.713 121.223 -0.779 0.000 2.265 157 L HA 0.377 4.716 4.340 -0.000 0.000 0.288 157 L C -0.739 175.947 176.870 -0.306 0.000 1.058 157 L CA -0.173 54.555 54.840 -0.186 0.000 0.809 157 L CB 0.244 42.288 42.059 -0.025 0.000 1.179 157 L HN -0.012 nan 8.230 nan 0.000 0.429 158 Y N 4.925 125.246 120.300 0.034 0.000 2.524 158 Y HA 0.572 5.122 4.550 -0.000 0.000 0.347 158 Y C -0.020 175.647 175.900 -0.388 0.000 1.005 158 Y CA -0.700 57.234 58.100 -0.277 0.000 1.025 158 Y CB 2.254 40.389 38.460 -0.541 0.000 1.275 158 Y HN 0.569 nan 8.280 nan 0.000 0.460 159 M N 3.192 122.558 119.600 -0.389 0.000 2.324 159 M HA 0.435 4.915 4.480 -0.000 0.000 0.288 159 M C -2.226 173.974 176.300 -0.166 0.000 1.097 159 M CA -0.294 54.939 55.300 -0.111 0.000 0.928 159 M CB 1.924 34.559 32.600 0.058 0.000 1.648 159 M HN 0.722 nan 8.290 nan 0.000 0.460 160 W N 2.497 123.927 121.300 0.216 0.000 2.719 160 W HA 0.304 4.964 4.660 0.000 0.000 0.352 160 W C 0.008 176.651 176.519 0.207 0.000 1.085 160 W CA -0.447 57.006 57.345 0.181 0.000 1.187 160 W CB 1.495 31.031 29.460 0.126 0.000 1.417 160 W HN 0.668 nan 8.180 nan 0.000 0.557 161 D N -0.050 120.587 120.400 0.396 0.000 2.538 161 D HA 0.059 4.699 4.640 -0.000 0.000 0.234 161 D C 0.052 176.501 176.300 0.248 0.000 1.191 161 D CA 0.042 54.228 54.000 0.310 0.000 0.828 161 D CB -0.137 40.801 40.800 0.230 0.000 0.981 161 D HN 0.180 nan 8.370 nan 0.000 0.490 162 S N -1.907 113.939 115.700 0.243 0.000 2.607 162 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 162 S C -0.713 173.908 174.600 0.034 0.000 1.148 162 S CA -0.972 57.293 58.200 0.109 0.000 0.833 162 S CB 1.549 64.789 63.200 0.066 0.000 1.130 162 S HN -0.085 nan 8.310 nan 0.000 0.470 163 V N 2.349 122.232 119.914 -0.052 0.000 2.405 163 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 163 V C -0.357 175.638 176.094 -0.165 0.000 1.048 163 V CA -0.434 61.796 62.300 -0.116 0.000 0.966 163 V CB 0.121 31.869 31.823 -0.125 0.000 1.015 163 V HN 0.713 nan 8.190 nan 0.000 0.477 164 L N 10.074 131.145 121.223 -0.254 0.000 2.410 164 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 164 L C -1.598 175.083 176.870 -0.315 0.000 1.144 164 L CA -1.107 53.509 54.840 -0.375 0.000 0.863 164 L CB 0.405 42.103 42.059 -0.601 0.000 1.140 164 L HN 0.452 nan 8.230 nan 0.000 0.463 165 P HA 0.116 nan 4.420 nan 0.000 0.269 165 P C -2.243 174.864 177.300 -0.321 0.000 1.215 165 P CA -1.346 61.624 63.100 -0.215 0.000 0.780 165 P CB 0.125 31.728 31.700 -0.160 0.000 0.898 166 P HA -0.224 nan 4.420 nan 0.000 0.217 166 P C 1.205 178.267 177.300 -0.397 0.000 1.151 166 P CA 1.750 64.572 63.100 -0.463 0.000 0.849 166 P CB -0.036 31.618 31.700 -0.076 0.000 0.787 167 E N -0.780 119.277 120.200 -0.238 0.000 2.051 167 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 167 E C 1.781 178.242 176.600 -0.231 0.000 0.991 167 E CA 1.229 57.518 56.400 -0.186 0.000 0.799 167 E CB -1.003 28.619 29.700 -0.129 0.000 0.748 167 E HN 0.280 nan 8.360 nan 0.000 0.449 168 N N 0.383 118.911 118.700 -0.286 0.000 2.309 168 N HA -0.084 4.655 4.740 -0.000 0.000 0.182 168 N C 1.560 176.838 175.510 -0.386 0.000 1.018 168 N CA 0.732 53.584 53.050 -0.329 0.000 0.876 168 N CB -0.067 38.180 38.487 -0.399 0.000 0.972 168 N HN 0.160 nan 8.380 nan 0.000 0.434 169 I N 0.463 120.741 120.570 -0.487 0.000 2.202 169 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 169 I C 2.043 177.994 176.117 -0.276 0.000 1.091 169 I CA 0.732 61.726 61.300 -0.509 0.000 1.368 169 I CB -0.903 36.477 38.000 -1.033 0.000 1.058 169 I HN 0.066 nan 8.210 nan 0.000 0.410 170 L N 0.701 121.772 121.223 -0.254 0.000 2.042 170 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 170 L C 2.730 179.567 176.870 -0.055 0.000 1.076 170 L CA 1.606 56.401 54.840 -0.074 0.000 0.749 170 L CB -0.626 41.396 42.059 -0.061 0.000 0.893 170 L HN 0.125 nan 8.230 nan 0.000 0.432 171 S N -0.839 114.790 115.700 -0.118 0.000 2.368 171 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 171 S C 2.138 176.667 174.600 -0.119 0.000 1.030 171 S CA 1.113 59.244 58.200 -0.115 0.000 0.999 171 S CB -0.486 62.639 63.200 -0.125 0.000 0.844 171 S HN 0.558 nan 8.310 nan 0.000 0.459 172 A N 0.803 123.559 122.820 -0.107 0.000 1.877 172 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 172 A C 1.968 179.434 177.584 -0.196 0.000 1.186 172 A CA 1.730 53.742 52.037 -0.043 0.000 0.620 172 A CB -1.110 17.965 19.000 0.124 0.000 0.822 172 A HN 0.560 nan 8.150 nan 0.000 0.443 173 Y N 0.780 120.805 120.300 -0.458 0.000 2.151 173 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 173 Y C 2.273 177.928 175.900 -0.408 0.000 1.166 173 Y CA 2.316 59.958 58.100 -0.762 0.000 1.163 173 Y CB -0.528 37.708 38.460 -0.374 0.000 0.974 173 Y HN 0.469 nan 8.280 nan 0.000 0.511 174 Q N -0.773 118.794 119.800 -0.390 0.000 2.472 174 Q HA 0.140 4.480 4.340 -0.000 0.000 0.208 174 Q C 1.298 177.130 176.000 -0.280 0.000 0.958 174 Q CA 0.665 56.238 55.803 -0.383 0.000 0.932 174 Q CB 0.088 28.704 28.738 -0.204 0.000 1.007 174 Q HN 0.712 nan 8.270 nan 0.000 0.508 175 G N 1.134 109.793 108.800 -0.235 0.000 2.134 175 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 175 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 175 G C 0.253 175.095 174.900 -0.097 0.000 0.993 175 G CA 0.273 45.284 45.100 -0.147 0.000 0.669 175 G HN 0.324 nan 8.290 nan 0.000 0.519 176 T N -0.345 114.145 114.554 -0.106 0.000 3.401 176 T HA 0.621 4.970 4.350 -0.000 0.000 0.341 176 T C -2.283 172.360 174.700 -0.095 0.000 1.674 176 T CA -1.324 60.727 62.100 -0.082 0.000 1.600 176 T CB 2.497 71.324 68.868 -0.069 0.000 0.974 176 T HN 0.252 nan 8.240 nan 0.000 0.672 177 P HA 0.371 nan 4.420 nan 0.000 0.275 177 P C -0.066 177.217 177.300 -0.028 0.000 1.228 177 P CA -0.693 62.330 63.100 -0.128 0.000 0.786 177 P CB 1.008 32.437 31.700 -0.452 0.000 0.927 178 L N 4.837 126.115 121.223 0.092 0.000 2.483 178 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 178 L C -1.796 175.291 176.870 0.362 0.000 1.213 178 L CA -1.013 53.931 54.840 0.172 0.000 0.843 178 L CB -1.085 41.026 42.059 0.087 0.000 1.107 178 L HN 0.321 nan 8.230 nan 0.000 0.487 179 P HA 0.078 nan 4.420 nan 0.000 0.261 179 P C -1.190 176.282 177.300 0.287 0.000 1.183 179 P CA 0.126 63.359 63.100 0.221 0.000 0.761 179 P CB 0.513 32.308 31.700 0.157 0.000 0.785 180 A N 3.391 126.238 122.820 0.046 0.000 2.317 180 A HA 0.410 4.730 4.320 -0.000 0.000 0.327 180 A C 0.874 178.400 177.584 -0.098 0.000 1.178 180 A CA -0.515 51.302 52.037 -0.367 0.000 0.817 180 A CB 0.568 19.039 19.000 -0.883 0.000 1.189 180 A HN 0.581 nan 8.150 nan 0.000 0.489 181 N N 1.881 120.561 118.700 -0.034 0.000 2.282 181 N HA 0.056 4.795 4.740 -0.000 0.000 0.185 181 N C 0.722 176.272 175.510 0.067 0.000 1.099 181 N CA 0.707 53.793 53.050 0.060 0.000 0.878 181 N CB -0.191 38.365 38.487 0.115 0.000 0.993 181 N HN 0.578 nan 8.380 nan 0.000 0.481 182 I N -0.818 119.780 120.570 0.047 0.000 2.681 182 I HA 0.145 4.315 4.170 -0.000 0.000 0.247 182 I C -0.269 175.897 176.117 0.081 0.000 1.091 182 I CA 0.339 61.695 61.300 0.094 0.000 1.442 182 I CB 0.162 38.249 38.000 0.145 0.000 1.219 182 I HN -0.025 nan 8.210 nan 0.000 0.451 183 L N 0.773 122.016 121.223 0.033 0.000 2.386 183 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 183 L C -1.159 175.690 176.870 -0.034 0.000 0.993 183 L CA -0.263 54.606 54.840 0.048 0.000 0.819 183 L CB 1.546 43.678 42.059 0.121 0.000 1.294 183 L HN 0.017 nan 8.230 nan 0.000 0.414 184 D N 1.786 122.181 120.400 -0.009 0.000 2.602 184 D HA 0.044 4.684 4.640 -0.000 0.000 0.245 184 D C 0.467 176.715 176.300 -0.087 0.000 1.325 184 D CA -0.378 53.597 54.000 -0.041 0.000 0.952 184 D CB 1.097 41.951 40.800 0.091 0.000 1.317 184 D HN 0.608 nan 8.370 nan 0.000 0.577 185 W N 3.338 124.236 121.300 -0.670 0.000 2.341 185 W HA -0.178 4.482 4.660 -0.000 0.000 0.283 185 W C 0.973 177.389 176.519 -0.172 0.000 1.215 185 W CA 0.971 58.034 57.345 -0.471 0.000 1.211 185 W CB 0.471 29.511 29.460 -0.701 0.000 1.131 185 W HN 0.583 nan 8.180 nan 0.000 0.552 186 Q N -0.873 118.964 119.800 0.062 0.000 2.403 186 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 186 Q C 0.467 176.486 176.000 0.031 0.000 0.932 186 Q CA 0.466 56.312 55.803 0.070 0.000 0.945 186 Q CB 0.456 29.307 28.738 0.188 0.000 1.045 186 Q HN 0.092 nan 8.270 nan 0.000 0.511 187 A N 1.019 123.857 122.820 0.029 0.000 3.422 187 A HA 0.330 4.650 4.320 -0.000 0.000 0.271 187 A C -1.291 176.348 177.584 0.091 0.000 1.104 187 A CA -0.525 51.556 52.037 0.073 0.000 0.899 187 A CB 0.196 19.256 19.000 0.100 0.000 1.309 187 A HN 0.168 nan 8.150 nan 0.000 0.580 188 L N 1.048 122.280 121.223 0.015 0.000 2.275 188 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 188 L C -0.174 176.702 176.870 0.011 0.000 1.046 188 L CA -0.188 54.670 54.840 0.030 0.000 0.805 188 L CB 1.109 43.137 42.059 -0.053 0.000 1.193 188 L HN 0.479 nan 8.230 nan 0.000 0.426 189 N N 4.188 122.800 118.700 -0.146 0.000 2.485 189 N HA 0.342 5.082 4.740 -0.000 0.000 0.243 189 N C -1.541 173.900 175.510 -0.116 0.000 0.987 189 N CA -0.178 52.629 53.050 -0.405 0.000 0.940 189 N CB 0.254 38.266 38.487 -0.793 0.000 1.122 189 N HN 0.472 nan 8.380 nan 0.000 0.509 190 Y N -0.240 119.978 120.300 -0.135 0.000 2.609 190 Y HA 0.670 5.220 4.550 -0.000 0.000 0.342 190 Y C -0.969 174.881 175.900 -0.083 0.000 1.058 190 Y CA -1.147 56.911 58.100 -0.070 0.000 1.055 190 Y CB 1.246 39.725 38.460 0.031 0.000 1.292 190 Y HN 0.205 nan 8.280 nan 0.000 0.476 191 E N 2.451 122.701 120.200 0.083 0.000 2.218 191 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 191 E C -1.333 175.268 176.600 0.002 0.000 0.879 191 E CA -0.685 55.715 56.400 -0.001 0.000 0.762 191 E CB 2.664 32.336 29.700 -0.046 0.000 1.166 191 E HN 0.589 nan 8.360 nan 0.000 0.415 192 I N 3.345 123.923 120.570 0.013 0.000 2.371 192 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 192 I C 0.016 176.033 176.117 -0.166 0.000 1.028 192 I CA -0.352 60.883 61.300 -0.108 0.000 1.345 192 I CB 0.398 38.377 38.000 -0.034 0.000 1.407 192 I HN 0.212 nan 8.210 nan 0.000 0.501 193 R N 5.082 125.393 120.500 -0.315 0.000 2.409 193 R HA 0.582 4.922 4.340 -0.000 0.000 0.313 193 R C 0.235 176.419 176.300 -0.194 0.000 0.953 193 R CA -0.217 55.690 56.100 -0.320 0.000 0.849 193 R CB 1.239 31.143 30.300 -0.659 0.000 1.171 193 R HN 0.932 nan 8.270 nan 0.000 0.458 194 G N 2.445 111.213 108.800 -0.053 0.000 2.498 194 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.245 194 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.245 194 G C -1.056 173.907 174.900 0.104 0.000 1.204 194 G CA -0.235 44.887 45.100 0.037 0.000 0.933 194 G HN 0.501 nan 8.290 nan 0.000 0.574 195 Y N 1.769 122.055 120.300 -0.023 0.000 2.636 195 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 195 Y C 0.297 176.163 175.900 -0.056 0.000 1.169 195 Y CA -0.947 57.138 58.100 -0.026 0.000 1.498 195 Y CB -0.099 38.360 38.460 -0.002 0.000 1.362 195 Y HN 0.565 nan 8.280 nan 0.000 0.494 196 V N 7.034 126.886 119.914 -0.104 0.000 2.623 196 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 196 V C -0.516 175.454 176.094 -0.208 0.000 1.054 196 V CA -0.965 61.134 62.300 -0.335 0.000 0.882 196 V CB 1.998 33.544 31.823 -0.463 0.000 1.002 196 V HN 0.285 nan 8.190 nan 0.000 0.424 197 I N 5.089 125.518 120.570 -0.236 0.000 2.441 197 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 197 I C -0.077 176.025 176.117 -0.024 0.000 0.994 197 I CA -0.663 60.585 61.300 -0.088 0.000 1.144 197 I CB 2.055 40.000 38.000 -0.091 0.000 1.314 197 I HN 0.477 nan 8.210 nan 0.000 0.445 198 I N 6.286 126.867 120.570 0.019 0.000 2.325 198 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 198 I C 0.338 176.452 176.117 -0.005 0.000 1.019 198 I CA -0.266 61.030 61.300 -0.005 0.000 1.302 198 I CB 0.520 38.493 38.000 -0.045 0.000 1.401 198 I HN 0.354 nan 8.210 nan 0.000 0.485 199 K N 6.699 127.103 120.400 0.007 0.000 2.443 199 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 199 K C -2.659 173.953 176.600 0.021 0.000 0.972 199 K CA -2.039 54.263 56.287 0.025 0.000 0.833 199 K CB 2.062 34.595 32.500 0.056 0.000 1.317 199 K HN 0.078 nan 8.250 nan 0.000 0.441 200 P HA 0.014 nan 4.420 nan 0.000 0.266 200 P C -0.435 176.853 177.300 -0.020 0.000 1.195 200 P CA -0.434 62.663 63.100 -0.005 0.000 0.768 200 P CB 0.332 32.030 31.700 -0.003 0.000 0.838 201 L N 5.025 126.190 121.223 -0.096 0.000 2.385 201 L HA 0.112 4.452 4.340 -0.000 0.000 0.281 201 L C 0.787 177.494 176.870 -0.272 0.000 1.106 201 L CA 0.336 55.004 54.840 -0.288 0.000 0.856 201 L CB 0.152 41.966 42.059 -0.407 0.000 1.186 201 L HN 0.266 nan 8.230 nan 0.000 0.453 202 V N 3.172 122.957 119.914 -0.215 0.000 3.661 202 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 202 V C 0.995 177.094 176.094 0.008 0.000 1.315 202 V CA 0.314 62.589 62.300 -0.042 0.000 1.072 202 V CB -0.350 31.531 31.823 0.097 0.000 0.830 202 V HN 0.941 nan 8.190 nan 0.000 0.443 203 W N -0.405 120.904 121.300 0.016 0.000 3.220 203 W HA 0.666 5.326 4.660 -0.000 0.000 0.328 203 W C -0.045 176.421 176.519 -0.089 0.000 1.205 203 W CA -0.346 56.962 57.345 -0.062 0.000 1.773 203 W CB -0.441 28.918 29.460 -0.169 0.000 1.086 203 W HN 0.088 nan 8.180 nan 0.000 0.622 204 V N 0.000 119.801 119.914 -0.189 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 204 V CB 0.000 31.668 31.823 -0.258 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556