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 2vlm_1_E DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRSSYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.877 174.900 -0.039 0.000 0.946 5 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 6 I N 2.674 123.241 120.570 -0.004 0.000 2.534 6 I HA 0.597 4.767 4.170 -0.000 0.000 0.288 6 I C -0.586 175.536 176.117 0.009 0.000 1.077 6 I CA -0.545 60.756 61.300 0.003 0.000 1.051 6 I CB 2.228 40.240 38.000 0.019 0.000 1.234 6 I HN 0.099 nan 8.210 nan 0.000 0.425 7 T N 3.098 117.656 114.554 0.006 0.000 2.807 7 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 7 T C -0.670 174.042 174.700 0.020 0.000 0.993 7 T CA -0.644 61.464 62.100 0.014 0.000 0.970 7 T CB 1.685 70.563 68.868 0.016 0.000 0.950 7 T HN 0.638 nan 8.240 nan 0.000 0.441 8 Q N 1.435 121.248 119.800 0.023 0.000 2.345 8 Q HA 0.721 5.061 4.340 -0.000 0.000 0.268 8 Q C -1.044 174.973 176.000 0.029 0.000 1.054 8 Q CA -0.982 54.849 55.803 0.047 0.000 0.835 8 Q CB 2.388 31.153 28.738 0.045 0.000 1.339 8 Q HN 0.772 nan 8.270 nan 0.000 0.447 9 S N 1.426 117.149 115.700 0.037 0.000 2.543 9 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 9 S C -2.706 171.900 174.600 0.009 0.000 1.152 9 S CA -0.982 57.225 58.200 0.012 0.000 0.910 9 S CB 1.383 64.594 63.200 0.019 0.000 1.105 9 S HN 0.425 nan 8.310 nan 0.000 0.465 10 P HA 0.428 nan 4.420 nan 0.000 0.281 10 P C 0.270 177.507 177.300 -0.105 0.000 1.281 10 P CA -0.586 62.494 63.100 -0.034 0.000 0.811 10 P CB 0.856 32.552 31.700 -0.008 0.000 1.154 11 K N -0.588 119.697 120.400 -0.192 0.000 2.097 11 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 11 K C -0.086 176.101 176.600 -0.688 0.000 1.049 11 K CA 1.443 57.467 56.287 -0.439 0.000 0.933 11 K CB -0.178 31.991 32.500 -0.553 0.000 0.717 11 K HN 0.426 nan 8.250 nan 0.000 0.442 12 Y N -0.387 119.734 120.300 -0.298 0.000 2.462 12 Y HA 0.453 5.003 4.550 -0.000 0.000 0.346 12 Y C -0.859 174.968 175.900 -0.122 0.000 0.976 12 Y CA -1.342 56.546 58.100 -0.353 0.000 1.044 12 Y CB 1.717 39.833 38.460 -0.575 0.000 1.230 12 Y HN -0.184 nan 8.280 nan 0.000 0.455 13 L N 3.838 125.149 121.223 0.148 0.000 2.409 13 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 13 L C -1.765 175.323 176.870 0.362 0.000 0.980 13 L CA -1.078 53.875 54.840 0.188 0.000 0.826 13 L CB 1.381 43.486 42.059 0.077 0.000 1.268 13 L HN 0.574 nan 8.230 nan 0.000 0.407 14 F N 5.099 125.136 119.950 0.144 0.000 2.507 14 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 14 F C -0.425 175.419 175.800 0.073 0.000 1.116 14 F CA -0.382 57.684 58.000 0.109 0.000 0.930 14 F CB 0.986 40.017 39.000 0.052 0.000 1.146 14 F HN 0.353 nan 8.300 nan 0.000 0.447 15 R N 4.058 124.158 120.500 -0.668 0.000 2.698 15 R HA 0.292 4.632 4.340 -0.000 0.000 0.275 15 R C -1.157 174.843 176.300 -0.500 0.000 1.001 15 R CA -1.120 54.739 56.100 -0.401 0.000 0.896 15 R CB 2.313 32.498 30.300 -0.191 0.000 1.218 15 R HN 0.706 nan 8.270 nan 0.000 0.462 16 K N 1.361 121.626 120.400 -0.226 0.000 2.237 16 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 16 K C -0.226 176.320 176.600 -0.090 0.000 1.015 16 K CA -0.257 55.961 56.287 -0.116 0.000 0.949 16 K CB 0.847 33.344 32.500 -0.004 0.000 0.976 16 K HN 0.425 nan 8.250 nan 0.000 0.472 17 E N 1.297 121.464 120.200 -0.054 0.000 2.442 17 E HA 0.075 4.425 4.350 -0.000 0.000 0.262 17 E C 0.651 177.230 176.600 -0.035 0.000 1.004 17 E CA 1.894 58.270 56.400 -0.041 0.000 0.928 17 E CB 0.426 30.117 29.700 -0.015 0.000 0.937 17 E HN 0.751 nan 8.360 nan 0.000 0.446 18 G N 3.273 112.047 108.800 -0.043 0.000 2.213 18 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 18 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 18 G C 0.181 175.054 174.900 -0.045 0.000 0.991 18 G CA 0.234 45.311 45.100 -0.039 0.000 0.629 18 G HN 0.555 nan 8.290 nan 0.000 0.517 19 Q N 0.986 120.754 119.800 -0.053 0.000 2.296 19 Q HA 0.433 4.773 4.340 -0.000 0.000 0.257 19 Q C -0.293 175.663 176.000 -0.073 0.000 0.942 19 Q CA -0.679 55.092 55.803 -0.054 0.000 0.939 19 Q CB 0.372 29.080 28.738 -0.051 0.000 1.198 19 Q HN 0.351 nan 8.270 nan 0.000 0.429 20 N N 1.357 120.013 118.700 -0.072 0.000 2.479 20 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 20 N C -1.139 174.312 175.510 -0.097 0.000 1.232 20 N CA 0.090 53.085 53.050 -0.092 0.000 0.920 20 N CB 1.032 39.467 38.487 -0.086 0.000 1.105 20 N HN 0.222 nan 8.380 nan 0.000 0.444 21 V N 0.104 119.942 119.914 -0.127 0.000 2.709 21 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 21 V C -0.062 175.926 176.094 -0.177 0.000 1.062 21 V CA -0.857 61.362 62.300 -0.135 0.000 0.901 21 V CB 2.033 33.767 31.823 -0.149 0.000 1.003 21 V HN 0.543 nan 8.190 nan 0.000 0.425 22 T N 5.376 119.834 114.554 -0.159 0.000 2.770 22 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 22 T C -0.624 173.962 174.700 -0.190 0.000 0.988 22 T CA -0.296 61.688 62.100 -0.194 0.000 0.957 22 T CB 1.040 69.821 68.868 -0.145 0.000 0.930 22 T HN 0.325 nan 8.240 nan 0.000 0.443 23 L N 3.588 124.638 121.223 -0.288 0.000 2.275 23 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 23 L C 0.829 177.669 176.870 -0.050 0.000 1.046 23 L CA -0.263 54.444 54.840 -0.221 0.000 0.805 23 L CB 1.312 43.116 42.059 -0.425 0.000 1.193 23 L HN 0.707 nan 8.230 nan 0.000 0.426 24 S N 2.483 118.224 115.700 0.069 0.000 2.562 24 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 24 S C -0.366 174.400 174.600 0.278 0.000 1.281 24 S CA -0.642 57.644 58.200 0.143 0.000 1.045 24 S CB 1.263 64.507 63.200 0.074 0.000 0.962 24 S HN 0.757 nan 8.310 nan 0.000 0.503 25 c N 4.338 123.105 118.600 0.278 0.000 2.516 25 c HA 0.681 5.251 4.570 -0.000 0.000 0.338 25 c C -1.203 172.952 174.090 0.108 0.000 1.132 25 c CA -0.316 56.106 56.329 0.156 0.000 1.310 25 c CB 0.290 42.809 42.510 0.015 0.000 1.898 25 c HN 1.007 nan 8.230 nan 0.000 0.452 26 E N 4.401 124.635 120.200 0.056 0.000 2.288 26 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 26 E C -1.391 175.217 176.600 0.013 0.000 0.885 26 E CA -0.578 55.846 56.400 0.041 0.000 0.767 26 E CB 2.407 32.128 29.700 0.035 0.000 1.220 26 E HN 0.731 nan 8.360 nan 0.000 0.427 27 Q N 2.146 121.947 119.800 0.002 0.000 2.289 27 Q HA 0.210 4.550 4.340 -0.000 0.000 0.270 27 Q C -1.120 174.851 176.000 -0.047 0.000 1.038 27 Q CA -0.381 55.408 55.803 -0.022 0.000 0.812 27 Q CB 1.413 30.146 28.738 -0.008 0.000 1.300 27 Q HN 0.654 nan 8.270 nan 0.000 0.427 28 N N 3.185 121.837 118.700 -0.079 0.000 2.238 28 N HA 0.155 4.895 4.740 -0.000 0.000 0.235 28 N C 0.354 175.772 175.510 -0.152 0.000 1.209 28 N CA -0.020 52.976 53.050 -0.090 0.000 0.879 28 N CB 0.295 38.743 38.487 -0.065 0.000 1.136 28 N HN 0.500 nan 8.380 nan 0.000 0.517 29 L N -0.301 120.771 121.223 -0.250 0.000 2.592 29 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 29 L C 0.746 177.368 176.870 -0.413 0.000 1.127 29 L CA -0.054 54.519 54.840 -0.445 0.000 0.884 29 L CB -0.475 41.082 42.059 -0.836 0.000 1.065 29 L HN 0.384 nan 8.230 nan 0.000 0.457 30 N N 0.731 119.302 118.700 -0.215 0.000 2.725 30 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 30 N C -0.096 175.416 175.510 0.004 0.000 1.103 30 N CA 0.131 53.126 53.050 -0.092 0.000 0.707 30 N CB -0.936 37.511 38.487 -0.066 0.000 1.043 30 N HN 0.575 nan 8.380 nan 0.000 0.553 31 H N -0.159 118.893 119.070 -0.030 0.000 2.582 31 H HA 0.091 4.647 4.556 -0.000 0.000 0.345 31 H C 0.778 176.081 175.328 -0.043 0.000 1.104 31 H CA -0.791 55.248 56.048 -0.015 0.000 1.390 31 H CB 1.058 30.833 29.762 0.022 0.000 1.461 31 H HN 0.166 nan 8.280 nan 0.000 0.551 32 D N 1.853 122.296 120.400 0.072 0.000 2.137 32 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 32 D C 0.632 176.861 176.300 -0.118 0.000 0.970 32 D CA 0.601 54.579 54.000 -0.037 0.000 0.837 32 D CB 0.268 41.035 40.800 -0.055 0.000 0.981 32 D HN 0.538 nan 8.370 nan 0.000 0.475 33 A N 0.646 123.402 122.820 -0.105 0.000 2.310 33 A HA 0.628 4.948 4.320 -0.000 0.000 0.299 33 A C -0.103 177.338 177.584 -0.239 0.000 1.147 33 A CA -0.164 51.723 52.037 -0.251 0.000 0.818 33 A CB 0.952 19.876 19.000 -0.127 0.000 1.096 33 A HN 0.054 nan 8.150 nan 0.000 0.495 34 M N 0.937 120.207 119.600 -0.551 0.000 2.550 34 M HA 0.547 5.027 4.480 -0.000 0.000 0.292 34 M C -1.879 174.145 176.300 -0.461 0.000 1.221 34 M CA -0.240 54.827 55.300 -0.387 0.000 0.873 34 M CB 2.449 34.747 32.600 -0.503 0.000 1.727 34 M HN 0.715 nan 8.290 nan 0.000 0.459 35 Y N -0.663 119.662 120.300 0.040 0.000 2.504 35 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 35 Y C -1.482 174.443 175.900 0.042 0.000 1.023 35 Y CA -0.873 57.324 58.100 0.161 0.000 1.020 35 Y CB 1.514 40.008 38.460 0.057 0.000 1.282 35 Y HN 0.638 nan 8.280 nan 0.000 0.454 36 W N 2.243 123.709 121.300 0.276 0.000 2.632 36 W HA 0.684 5.344 4.660 0.000 0.000 0.328 36 W C -1.393 175.051 176.519 -0.125 0.000 1.044 36 W CA -0.612 56.792 57.345 0.098 0.000 1.225 36 W CB 1.461 30.903 29.460 -0.031 0.000 1.396 36 W HN 0.381 nan 8.180 nan 0.000 0.499 37 Y N 1.316 121.881 120.300 0.441 0.000 2.576 37 Y HA 0.552 5.102 4.550 -0.000 0.000 0.346 37 Y C 0.007 175.982 175.900 0.126 0.000 1.018 37 Y CA -1.659 56.584 58.100 0.239 0.000 1.050 37 Y CB 1.938 40.525 38.460 0.212 0.000 1.280 37 Y HN 0.337 nan 8.280 nan 0.000 0.474 38 R N 1.121 121.694 120.500 0.122 0.000 2.589 38 R HA 0.621 4.961 4.340 -0.000 0.000 0.293 38 R C -1.379 174.904 176.300 -0.028 0.000 0.963 38 R CA -1.043 54.944 56.100 -0.187 0.000 0.905 38 R CB 2.071 32.135 30.300 -0.393 0.000 1.144 38 R HN 0.727 nan 8.270 nan 0.000 0.459 39 Q N 2.295 122.075 119.800 -0.035 0.000 2.333 39 Q HA 0.247 4.587 4.340 -0.000 0.000 0.268 39 Q C -1.423 174.607 176.000 0.049 0.000 1.007 39 Q CA -0.659 55.180 55.803 0.060 0.000 0.810 39 Q CB 1.762 30.598 28.738 0.164 0.000 1.264 39 Q HN 0.669 nan 8.270 nan 0.000 0.452 40 D N 5.107 125.528 120.400 0.036 0.000 2.362 40 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 40 D C -1.896 174.425 176.300 0.035 0.000 1.050 40 D CA -1.540 52.486 54.000 0.044 0.000 0.839 40 D CB 2.201 43.029 40.800 0.046 0.000 1.283 40 D HN 0.382 nan 8.370 nan 0.000 0.477 41 P HA -0.145 nan 4.420 nan 0.000 0.218 41 P C 1.199 178.510 177.300 0.019 0.000 1.152 41 P CA 1.098 64.213 63.100 0.026 0.000 0.857 41 P CB 0.252 31.976 31.700 0.041 0.000 0.787 42 G N -1.867 106.948 108.800 0.025 0.000 3.314 42 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.238 42 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.238 42 G C 1.153 176.062 174.900 0.015 0.000 1.184 42 G CA 0.176 45.287 45.100 0.019 0.000 0.806 42 G HN 0.271 nan 8.290 nan 0.000 0.536 43 Q N -1.404 118.405 119.800 0.014 0.000 2.104 43 Q HA 0.381 4.721 4.340 -0.000 0.000 0.240 43 Q C 1.328 177.331 176.000 0.005 0.000 0.743 43 Q CA 1.041 56.853 55.803 0.014 0.000 0.920 43 Q CB 0.806 29.560 28.738 0.027 0.000 1.198 43 Q HN 0.535 nan 8.270 nan 0.000 0.465 44 G N 0.883 109.680 108.800 -0.006 0.000 2.528 44 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.262 44 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.262 44 G C -0.709 174.186 174.900 -0.009 0.000 1.200 44 G CA -0.061 45.023 45.100 -0.026 0.000 0.951 44 G HN 0.221 nan 8.290 nan 0.000 0.566 45 L N 1.070 122.276 121.223 -0.028 0.000 2.275 45 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 45 L C 0.784 177.743 176.870 0.149 0.000 1.046 45 L CA -0.521 54.330 54.840 0.017 0.000 0.805 45 L CB 1.384 43.328 42.059 -0.192 0.000 1.193 45 L HN 0.505 nan 8.230 nan 0.000 0.426 46 R N 2.923 123.562 120.500 0.233 0.000 2.494 46 R HA 0.452 4.792 4.340 -0.000 0.000 0.305 46 R C -0.923 175.529 176.300 0.254 0.000 0.959 46 R CA -1.099 55.129 56.100 0.214 0.000 0.864 46 R CB 2.452 32.816 30.300 0.106 0.000 1.159 46 R HN 0.335 nan 8.270 nan 0.000 0.446 47 L N 3.849 125.154 121.223 0.135 0.000 2.410 47 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 47 L C 0.584 177.404 176.870 -0.083 0.000 1.144 47 L CA 0.702 55.457 54.840 -0.143 0.000 0.863 47 L CB 0.445 42.418 42.059 -0.144 0.000 1.140 47 L HN 0.728 nan 8.230 nan 0.000 0.463 48 I N 4.066 124.579 120.570 -0.095 0.000 2.499 48 I HA 0.060 4.230 4.170 -0.000 0.000 0.243 48 I C -0.396 175.679 176.117 -0.070 0.000 1.085 48 I CA 0.222 61.465 61.300 -0.096 0.000 1.422 48 I CB 0.157 38.050 38.000 -0.178 0.000 1.165 48 I HN 0.446 nan 8.210 nan 0.000 0.440 49 Y N -1.209 119.142 120.300 0.085 0.000 2.544 49 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 49 Y C -1.188 174.933 175.900 0.367 0.000 1.062 49 Y CA -1.007 57.229 58.100 0.227 0.000 1.023 49 Y CB 1.938 40.525 38.460 0.212 0.000 1.308 49 Y HN -0.072 nan 8.280 nan 0.000 0.457 50 Y N 1.809 122.334 120.300 0.374 0.000 2.391 50 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 50 Y C -1.123 174.826 175.900 0.082 0.000 0.965 50 Y CA -1.170 56.982 58.100 0.086 0.000 1.067 50 Y CB 2.069 40.532 38.460 0.006 0.000 1.199 50 Y HN 0.406 nan 8.280 nan 0.000 0.450 51 S N 5.772 121.088 115.700 -0.639 0.000 2.718 51 S HA 0.191 4.661 4.470 -0.000 0.000 0.294 51 S C 0.343 174.403 174.600 -0.899 0.000 1.157 51 S CA -0.546 57.240 58.200 -0.689 0.000 1.121 51 S CB 1.073 63.803 63.200 -0.784 0.000 1.015 51 S HN 0.992 nan 8.310 nan 0.000 0.479 52 Q N 3.942 123.197 119.800 -0.908 0.000 2.245 52 Q HA 0.139 4.479 4.340 -0.000 0.000 0.201 52 Q C 0.665 176.449 176.000 -0.360 0.000 0.955 52 Q CA 0.866 56.259 55.803 -0.683 0.000 0.870 52 Q CB 0.106 28.542 28.738 -0.504 0.000 0.945 52 Q HN 0.846 nan 8.270 nan 0.000 0.461 53 I N -3.772 116.613 120.570 -0.309 0.000 3.004 53 I HA 0.318 4.488 4.170 -0.000 0.000 0.305 53 I C -0.396 175.615 176.117 -0.177 0.000 1.312 53 I CA -1.155 60.027 61.300 -0.197 0.000 0.992 53 I CB 1.151 39.067 38.000 -0.141 0.000 1.282 53 I HN -0.248 nan 8.210 nan 0.000 0.449 54 V N 5.526 125.368 119.914 -0.120 0.000 2.681 54 V HA 0.026 4.146 4.120 -0.000 0.000 0.306 54 V C 1.071 177.123 176.094 -0.070 0.000 1.077 54 V CA 1.538 63.793 62.300 -0.075 0.000 1.224 54 V CB -0.566 31.230 31.823 -0.045 0.000 0.879 54 V HN 1.050 nan 8.190 nan 0.000 0.494 55 N N 2.556 121.244 118.700 -0.021 0.000 2.972 55 N HA -0.185 4.555 4.740 -0.000 0.000 0.225 55 N C -0.065 175.284 175.510 -0.269 0.000 0.883 55 N CA 1.609 54.622 53.050 -0.061 0.000 1.010 55 N CB -1.130 37.315 38.487 -0.071 0.000 1.052 55 N HN 1.045 nan 8.380 nan 0.000 0.598 56 D N -0.046 120.210 120.400 -0.239 0.000 2.233 56 D HA 0.535 5.175 4.640 -0.000 0.000 0.240 56 D C -0.698 175.461 176.300 -0.235 0.000 1.074 56 D CA -0.508 53.291 54.000 -0.336 0.000 0.838 56 D CB 0.448 41.107 40.800 -0.235 0.000 1.124 56 D HN 0.138 nan 8.370 nan 0.000 0.475 57 F N 0.737 120.688 119.950 0.002 0.000 2.591 57 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 57 F C -0.992 174.930 175.800 0.203 0.000 1.098 57 F CA -1.109 56.956 58.000 0.108 0.000 0.937 57 F CB 1.288 40.420 39.000 0.220 0.000 1.250 57 F HN 0.197 nan 8.300 nan 0.000 0.447 58 Q N 1.793 121.862 119.800 0.449 0.000 2.337 58 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 58 Q C -1.457 174.679 176.000 0.226 0.000 1.043 58 Q CA -1.222 54.771 55.803 0.317 0.000 0.794 58 Q CB 2.890 31.776 28.738 0.247 0.000 1.281 58 Q HN 0.662 nan 8.270 nan 0.000 0.446 59 K N 1.316 121.704 120.400 -0.020 0.000 2.382 59 K HA 0.302 4.622 4.320 -0.000 0.000 0.275 59 K C 0.534 177.026 176.600 -0.181 0.000 1.009 59 K CA 0.005 56.046 56.287 -0.410 0.000 0.970 59 K CB 0.519 32.841 32.500 -0.298 0.000 0.934 59 K HN 0.769 nan 8.250 nan 0.000 0.479 60 G N 1.167 109.834 108.800 -0.221 0.000 2.508 60 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.278 60 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.278 60 G C 0.071 174.930 174.900 -0.068 0.000 1.389 60 G CA -0.372 44.672 45.100 -0.093 0.000 1.050 60 G HN 0.578 nan 8.290 nan 0.000 0.522 61 D N -0.753 119.631 120.400 -0.027 0.000 2.312 61 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 61 D C 1.471 177.780 176.300 0.015 0.000 0.964 61 D CA 0.794 54.793 54.000 -0.003 0.000 0.877 61 D CB 0.016 40.823 40.800 0.011 0.000 0.924 61 D HN 0.387 nan 8.370 nan 0.000 0.515 62 I N -3.370 117.213 120.570 0.021 0.000 2.979 62 I HA 0.497 4.667 4.170 -0.000 0.000 0.337 62 I C 0.947 177.150 176.117 0.143 0.000 1.453 62 I CA -0.526 60.825 61.300 0.085 0.000 0.891 62 I CB 0.849 38.916 38.000 0.112 0.000 1.887 62 I HN -0.276 nan 8.210 nan 0.000 0.546 63 A N 1.182 124.033 122.820 0.052 0.000 2.208 63 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 63 A C 1.187 178.906 177.584 0.224 0.000 1.161 63 A CA 0.130 52.218 52.037 0.084 0.000 0.782 63 A CB -0.269 18.539 19.000 -0.319 0.000 0.816 63 A HN 0.669 nan 8.150 nan 0.000 0.477 64 E N 0.265 120.550 120.200 0.142 0.000 2.606 64 E HA 0.204 4.554 4.350 -0.000 0.000 0.248 64 E C 0.799 177.393 176.600 -0.009 0.000 1.005 64 E CA 0.625 57.068 56.400 0.071 0.000 0.946 64 E CB -0.349 29.378 29.700 0.044 0.000 0.928 64 E HN 0.958 nan 8.360 nan 0.000 0.494 65 G N 2.934 111.698 108.800 -0.060 0.000 2.159 65 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 65 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 65 G C -0.443 174.249 174.900 -0.348 0.000 0.977 65 G CA 0.418 45.389 45.100 -0.214 0.000 0.652 65 G HN 0.590 nan 8.290 nan 0.000 0.531 66 Y N -0.019 120.303 120.300 0.036 0.000 2.509 66 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 66 Y C 0.492 176.421 175.900 0.048 0.000 1.038 66 Y CA -0.381 57.732 58.100 0.021 0.000 1.089 66 Y CB 2.437 40.943 38.460 0.076 0.000 1.241 66 Y HN 0.170 nan 8.280 nan 0.000 0.468 67 S N 1.484 117.208 115.700 0.040 0.000 2.540 67 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 67 S C -1.526 172.778 174.600 -0.493 0.000 1.123 67 S CA -0.634 57.454 58.200 -0.186 0.000 0.907 67 S CB 0.933 64.041 63.200 -0.152 0.000 1.081 67 S HN 0.632 nan 8.310 nan 0.000 0.476 68 V N 1.438 120.841 119.914 -0.851 0.000 2.962 68 V HA 1.018 5.138 4.120 -0.000 0.000 0.313 68 V C -0.404 175.173 176.094 -0.861 0.000 1.099 68 V CA -0.697 61.039 62.300 -0.941 0.000 0.971 68 V CB 1.481 32.551 31.823 -1.254 0.000 1.028 68 V HN 0.987 nan 8.190 nan 0.000 0.430 69 S N 2.176 117.582 115.700 -0.491 0.000 2.568 69 S HA 0.877 5.347 4.470 -0.000 0.000 0.293 69 S C -0.518 174.135 174.600 0.087 0.000 1.089 69 S CA -0.820 57.240 58.200 -0.234 0.000 0.945 69 S CB 2.346 65.490 63.200 -0.093 0.000 1.077 69 S HN 1.194 nan 8.310 nan 0.000 0.485 70 R N 0.853 121.510 120.500 0.261 0.000 2.627 70 R HA 0.326 4.666 4.340 -0.000 0.000 0.251 70 R C -0.006 176.397 176.300 0.172 0.000 1.524 70 R CA -0.024 56.238 56.100 0.271 0.000 1.606 70 R CB -0.203 30.279 30.300 0.305 0.000 1.396 70 R HN 0.867 nan 8.270 nan 0.000 0.724 71 E N 0.350 120.624 120.200 0.123 0.000 2.358 71 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 71 E C -0.253 176.375 176.600 0.047 0.000 1.010 71 E CA 0.729 57.174 56.400 0.075 0.000 0.856 71 E CB 0.362 30.098 29.700 0.059 0.000 0.795 71 E HN 0.182 nan 8.360 nan 0.000 0.504 72 K N 0.159 120.590 120.400 0.050 0.000 2.385 72 K HA 0.250 4.570 4.320 -0.000 0.000 0.248 72 K C 0.221 176.832 176.600 0.018 0.000 0.955 72 K CA -0.534 55.770 56.287 0.029 0.000 0.816 72 K CB 2.077 34.595 32.500 0.031 0.000 1.250 72 K HN -0.229 nan 8.250 nan 0.000 0.434 73 K N 1.068 121.467 120.400 -0.002 0.000 2.097 73 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 73 K C 0.547 177.139 176.600 -0.013 0.000 1.050 73 K CA 1.758 58.033 56.287 -0.020 0.000 0.938 73 K CB 0.298 32.785 32.500 -0.022 0.000 0.718 73 K HN 0.469 nan 8.250 nan 0.000 0.442 74 E N -0.229 119.973 120.200 0.003 0.000 2.385 74 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 74 E C -0.353 176.268 176.600 0.035 0.000 1.013 74 E CA 0.116 56.521 56.400 0.007 0.000 0.866 74 E CB 0.808 30.509 29.700 0.002 0.000 0.832 74 E HN 0.021 nan 8.360 nan 0.000 0.500 75 S N -0.011 115.729 115.700 0.066 0.000 2.542 75 S HA 0.560 5.029 4.470 -0.000 0.000 0.293 75 S C -1.181 173.561 174.600 0.236 0.000 1.089 75 S CA -0.731 57.543 58.200 0.123 0.000 0.961 75 S CB 1.398 64.658 63.200 0.100 0.000 1.062 75 S HN 0.115 nan 8.310 nan 0.000 0.483 76 F N 4.084 124.079 119.950 0.075 0.000 2.872 76 F HA 0.400 4.927 4.527 0.000 0.000 0.365 76 F C -2.851 173.150 175.800 0.335 0.000 1.296 76 F CA -2.377 55.706 58.000 0.139 0.000 1.199 76 F CB 1.027 40.074 39.000 0.079 0.000 1.687 76 F HN 0.223 nan 8.300 nan 0.000 0.604 77 P HA 0.179 nan 4.420 nan 0.000 0.276 77 P C -0.814 176.274 177.300 -0.354 0.000 1.235 77 P CA -0.191 62.889 63.100 -0.034 0.000 0.772 77 P CB 1.795 33.459 31.700 -0.060 0.000 0.871 78 L N 4.154 125.021 121.223 -0.594 0.000 2.287 78 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 78 L C -0.371 176.145 176.870 -0.590 0.000 1.022 78 L CA 0.165 54.440 54.840 -0.941 0.000 0.814 78 L CB 1.129 42.050 42.059 -1.897 0.000 1.217 78 L HN 0.244 nan 8.230 nan 0.000 0.420 79 T N 4.861 119.165 114.554 -0.416 0.000 2.767 79 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 79 T C -0.422 174.160 174.700 -0.197 0.000 0.973 79 T CA -0.397 61.536 62.100 -0.278 0.000 0.996 79 T CB 1.257 69.999 68.868 -0.210 0.000 0.927 79 T HN 0.559 nan 8.240 nan 0.000 0.456 80 V N 2.489 122.280 119.914 -0.205 0.000 2.350 80 V HA 0.775 4.895 4.120 -0.000 0.000 0.276 80 V C 0.262 176.236 176.094 -0.201 0.000 1.028 80 V CA -0.614 61.571 62.300 -0.193 0.000 0.860 80 V CB 0.507 32.213 31.823 -0.196 0.000 0.990 80 V HN 0.983 nan 8.190 nan 0.000 0.453 81 T N 1.556 115.976 114.554 -0.222 0.000 2.923 81 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 81 T C 1.219 175.825 174.700 -0.157 0.000 0.995 81 T CA 0.212 62.215 62.100 -0.161 0.000 0.985 81 T CB 1.438 70.230 68.868 -0.128 0.000 1.114 81 T HN 0.914 nan 8.240 nan 0.000 0.548 82 S N -0.244 115.390 115.700 -0.109 0.000 2.465 82 S HA -0.061 4.409 4.470 -0.000 0.000 0.241 82 S C 2.035 176.582 174.600 -0.088 0.000 1.000 82 S CA 1.002 59.150 58.200 -0.086 0.000 0.964 82 S CB -1.163 62.000 63.200 -0.061 0.000 0.763 82 S HN 0.875 nan 8.310 nan 0.000 0.512 83 A N 0.044 122.801 122.820 -0.105 0.000 2.072 83 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 83 A C 1.222 178.734 177.584 -0.120 0.000 1.156 83 A CA 0.318 52.300 52.037 -0.092 0.000 0.701 83 A CB -0.302 18.651 19.000 -0.078 0.000 0.816 83 A HN 0.561 nan 8.150 nan 0.000 0.458 84 Q N 0.678 120.360 119.800 -0.197 0.000 2.296 84 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 84 Q C 0.473 176.406 176.000 -0.112 0.000 1.026 84 Q CA 0.145 55.812 55.803 -0.226 0.000 0.912 84 Q CB 0.747 29.196 28.738 -0.481 0.000 1.198 84 Q HN 0.159 nan 8.270 nan 0.000 0.407 85 K N 2.843 123.211 120.400 -0.054 0.000 2.356 85 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 85 K C -0.286 176.324 176.600 0.016 0.000 1.037 85 K CA 0.269 56.546 56.287 -0.016 0.000 1.014 85 K CB 0.560 33.057 32.500 -0.004 0.000 0.815 85 K HN 0.528 nan 8.250 nan 0.000 0.507 86 N N 1.557 120.278 118.700 0.034 0.000 2.735 86 N HA 0.127 4.866 4.740 -0.000 0.000 0.312 86 N C -2.159 173.424 175.510 0.123 0.000 1.843 86 N CA -0.919 52.178 53.050 0.078 0.000 0.945 86 N CB 1.282 39.820 38.487 0.085 0.000 1.299 86 N HN -0.002 nan 8.380 nan 0.000 0.489 87 P HA -0.006 nan 4.420 nan 0.000 0.231 87 P C 0.246 177.727 177.300 0.302 0.000 1.168 87 P CA 0.513 63.732 63.100 0.199 0.000 0.779 87 P CB 0.052 31.795 31.700 0.072 0.000 0.844 88 T N 1.357 116.047 114.554 0.227 0.000 2.867 88 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 88 T C 0.393 175.238 174.700 0.242 0.000 0.989 88 T CA 0.797 63.050 62.100 0.256 0.000 1.159 88 T CB -0.005 69.001 68.868 0.230 0.000 0.928 88 T HN 0.295 nan 8.240 nan 0.000 0.538 89 A N 3.379 126.360 122.820 0.268 0.000 2.489 89 A HA 0.550 4.870 4.320 -0.000 0.000 0.293 89 A C -1.819 175.864 177.584 0.166 0.000 1.004 89 A CA -0.975 51.121 52.037 0.099 0.000 0.626 89 A CB 0.495 19.366 19.000 -0.216 0.000 1.345 89 A HN 0.711 nan 8.150 nan 0.000 0.447 90 F N 1.118 121.005 119.950 -0.105 0.000 2.404 90 F HA 0.710 5.237 4.527 -0.000 0.000 0.354 90 F C -1.099 174.626 175.800 -0.125 0.000 1.122 90 F CA -0.264 57.725 58.000 -0.018 0.000 1.080 90 F CB 0.750 39.743 39.000 -0.012 0.000 1.131 90 F HN 0.502 nan 8.300 nan 0.000 0.471 91 Y N 6.607 126.775 120.300 -0.220 0.000 2.331 91 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 91 Y C -0.694 175.148 175.900 -0.095 0.000 0.992 91 Y CA -0.735 57.347 58.100 -0.030 0.000 1.121 91 Y CB 1.488 39.981 38.460 0.055 0.000 1.184 91 Y HN 0.417 nan 8.280 nan 0.000 0.469 92 L N 3.678 125.040 121.223 0.231 0.000 2.362 92 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 92 L C -0.794 176.179 176.870 0.171 0.000 0.998 92 L CA -0.656 54.276 54.840 0.154 0.000 0.820 92 L CB 1.687 43.864 42.059 0.197 0.000 1.270 92 L HN 0.699 nan 8.230 nan 0.000 0.415 93 c N 3.265 121.723 118.600 -0.237 0.000 2.366 93 c HA 0.959 5.529 4.570 -0.000 0.000 0.345 93 c C 0.241 174.162 174.090 -0.282 0.000 1.209 93 c CA -0.198 55.753 56.329 -0.630 0.000 2.050 93 c CB 0.750 42.614 42.510 -1.077 0.000 2.359 93 c HN 0.926 nan 8.230 nan 0.000 0.527 94 A N 3.047 125.706 122.820 -0.269 0.000 2.569 94 A HA 0.940 5.260 4.320 -0.000 0.000 0.290 94 A C -0.617 176.976 177.584 0.014 0.000 1.136 94 A CA -0.055 51.757 52.037 -0.375 0.000 0.710 94 A CB 1.578 19.905 19.000 -1.121 0.000 1.303 94 A HN 1.673 nan 8.150 nan 0.000 0.413 95 S N -0.353 115.396 115.700 0.081 0.000 2.627 95 S HA 0.919 5.389 4.470 -0.000 0.000 0.283 95 S C -0.472 174.297 174.600 0.282 0.000 1.127 95 S CA 0.233 58.616 58.200 0.304 0.000 0.863 95 S CB 1.546 64.950 63.200 0.339 0.000 1.121 95 S HN 2.376 nan 8.310 nan 0.000 0.479 96 S N 0.428 116.204 115.700 0.126 0.000 2.625 96 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 96 S C -0.331 173.981 174.600 -0.481 0.000 1.161 96 S CA -0.664 57.404 58.200 -0.220 0.000 0.820 96 S CB 1.044 64.310 63.200 0.110 0.000 1.137 96 S HN 1.051 nan 8.310 nan 0.000 0.470 97 S N -0.269 115.166 115.700 -0.443 0.000 2.576 97 S HA 0.195 4.664 4.470 -0.000 0.000 0.272 97 S C 1.416 175.976 174.600 -0.066 0.000 1.352 97 S CA -0.257 57.846 58.200 -0.162 0.000 1.021 97 S CB 0.412 63.575 63.200 -0.062 0.000 0.887 97 S HN 0.778 nan 8.310 nan 0.000 0.542 98 R N 1.260 121.735 120.500 -0.042 0.000 2.081 98 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 98 R C 0.775 177.041 176.300 -0.057 0.000 1.131 98 R CA 1.614 57.686 56.100 -0.046 0.000 0.960 98 R CB -0.327 29.945 30.300 -0.047 0.000 0.856 98 R HN 0.532 nan 8.270 nan 0.000 0.436 99 S N -0.127 115.533 115.700 -0.068 0.000 2.577 99 S HA 0.196 4.666 4.470 -0.000 0.000 0.239 99 S C -0.756 173.760 174.600 -0.139 0.000 1.236 99 S CA -0.367 57.773 58.200 -0.100 0.000 1.233 99 S CB 0.797 63.956 63.200 -0.067 0.000 0.908 99 S HN 0.220 nan 8.310 nan 0.000 0.493 100 S N -0.125 115.471 115.700 -0.174 0.000 2.550 100 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 100 S C -1.343 173.144 174.600 -0.188 0.000 1.145 100 S CA -0.445 57.654 58.200 -0.168 0.000 0.852 100 S CB 0.734 63.899 63.200 -0.059 0.000 1.119 100 S HN 0.249 nan 8.310 nan 0.000 0.465 101 Y N 0.998 121.308 120.300 0.015 0.000 2.584 101 Y HA 0.404 4.954 4.550 -0.000 0.000 0.254 101 Y C 0.641 176.467 175.900 -0.124 0.000 1.177 101 Y CA -0.552 57.535 58.100 -0.021 0.000 1.216 101 Y CB 0.252 38.693 38.460 -0.032 0.000 1.172 101 Y HN 0.593 nan 8.280 nan 0.000 0.529 102 E N 1.792 121.984 120.200 -0.013 0.000 2.104 102 E HA 0.112 4.462 4.350 -0.000 0.000 0.278 102 E C -0.386 175.975 176.600 -0.398 0.000 1.127 102 E CA 0.043 56.342 56.400 -0.167 0.000 0.897 102 E CB 0.343 29.982 29.700 -0.102 0.000 1.043 102 E HN 0.368 nan 8.360 nan 0.000 0.410 103 Q N 2.002 121.490 119.800 -0.520 0.000 2.257 103 Q HA 0.390 4.730 4.340 -0.000 0.000 0.262 103 Q C -1.306 174.215 176.000 -0.797 0.000 0.997 103 Q CA -0.756 54.682 55.803 -0.608 0.000 0.873 103 Q CB 1.563 29.911 28.738 -0.650 0.000 1.312 103 Q HN 0.447 nan 8.270 nan 0.000 0.450 104 Y N 0.744 120.977 120.300 -0.112 0.000 2.331 104 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 104 Y C -0.822 175.021 175.900 -0.096 0.000 0.960 104 Y CA -0.674 57.435 58.100 0.016 0.000 1.130 104 Y CB 0.858 39.380 38.460 0.104 0.000 1.164 104 Y HN 0.480 nan 8.280 nan 0.000 0.458 105 F N 1.244 121.239 119.950 0.074 0.000 2.397 105 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 105 F C 1.118 176.932 175.800 0.023 0.000 1.090 105 F CA -0.590 57.418 58.000 0.014 0.000 1.065 105 F CB 1.277 40.254 39.000 -0.039 0.000 1.184 105 F HN 0.623 nan 8.300 nan 0.000 0.499 106 G N 1.798 110.682 108.800 0.141 0.000 2.653 106 G HA2 0.254 4.214 3.960 -0.000 0.000 0.265 106 G HA3 0.254 4.214 3.960 -0.000 0.000 0.265 106 G C -1.852 173.110 174.900 0.104 0.000 1.237 106 G CA -0.911 44.236 45.100 0.079 0.000 0.946 106 G HN 0.483 nan 8.290 nan 0.000 0.522 107 P HA 0.134 nan 4.420 nan 0.000 0.233 107 P C 0.933 178.277 177.300 0.074 0.000 1.167 107 P CA 1.179 64.325 63.100 0.076 0.000 0.770 107 P CB 0.059 31.786 31.700 0.044 0.000 0.837 108 G N 0.138 108.894 108.800 -0.073 0.000 2.733 108 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 108 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 108 G C -0.524 174.195 174.900 -0.302 0.000 1.373 108 G CA -0.344 44.496 45.100 -0.433 0.000 0.838 108 G HN 0.496 nan 8.290 nan 0.000 0.588 109 T N -1.426 112.915 114.554 -0.356 0.000 2.916 109 T HA 0.732 5.082 4.350 -0.000 0.000 0.298 109 T C -0.114 174.594 174.700 0.014 0.000 1.031 109 T CA -0.837 61.186 62.100 -0.128 0.000 0.993 109 T CB 1.851 70.697 68.868 -0.037 0.000 1.045 109 T HN 0.768 nan 8.240 nan 0.000 0.454 110 R N 2.051 122.582 120.500 0.051 0.000 2.210 110 R HA 0.405 4.745 4.340 -0.000 0.000 0.338 110 R C -0.792 175.608 176.300 0.166 0.000 1.062 110 R CA -0.802 55.404 56.100 0.177 0.000 0.902 110 R CB 0.701 30.988 30.300 -0.022 0.000 1.050 110 R HN 0.530 nan 8.270 nan 0.000 0.461 111 L N 2.720 124.133 121.223 0.317 0.000 2.282 111 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 111 L C -0.625 176.457 176.870 0.353 0.000 1.033 111 L CA 0.282 55.297 54.840 0.292 0.000 0.807 111 L CB 1.996 44.186 42.059 0.218 0.000 1.209 111 L HN 0.440 nan 8.230 nan 0.000 0.423 112 T N 4.527 119.288 114.554 0.346 0.000 2.824 112 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 112 T C -0.885 173.808 174.700 -0.011 0.000 0.993 112 T CA -0.420 61.826 62.100 0.243 0.000 0.967 112 T CB 1.579 70.586 68.868 0.233 0.000 0.960 112 T HN 0.345 nan 8.240 nan 0.000 0.441 113 V N 2.617 122.532 119.914 0.001 0.000 2.555 113 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 113 V C 0.187 176.280 176.094 -0.003 0.000 1.038 113 V CA -0.628 61.597 62.300 -0.125 0.000 0.887 113 V CB 2.000 33.795 31.823 -0.047 0.000 0.991 113 V HN 0.940 nan 8.190 nan 0.000 0.434 114 T N 1.484 115.996 114.554 -0.070 0.000 2.893 114 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 114 T C 0.984 175.731 174.700 0.078 0.000 1.028 114 T CA -0.157 62.024 62.100 0.134 0.000 0.995 114 T CB 1.813 70.927 68.868 0.410 0.000 1.051 114 T HN 0.932 nan 8.240 nan 0.000 0.470 115 E N 1.993 122.250 120.200 0.096 0.000 2.160 115 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 115 E C 0.152 176.801 176.600 0.081 0.000 0.991 115 E CA 1.006 57.447 56.400 0.068 0.000 0.810 115 E CB 0.203 29.938 29.700 0.058 0.000 0.742 115 E HN 0.426 nan 8.360 nan 0.000 0.466 116 D N -1.007 119.472 120.400 0.133 0.000 2.977 116 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 116 D C 0.089 176.541 176.300 0.255 0.000 1.267 116 D CA -0.660 53.430 54.000 0.150 0.000 0.884 116 D CB 1.875 42.747 40.800 0.121 0.000 1.667 116 D HN -0.055 nan 8.370 nan 0.000 0.536 117 L N 3.081 124.465 121.223 0.270 0.000 2.353 117 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 117 L C 2.009 179.137 176.870 0.430 0.000 1.133 117 L CA 1.469 56.549 54.840 0.400 0.000 0.798 117 L CB -0.400 41.881 42.059 0.371 0.000 0.922 117 L HN 0.439 nan 8.230 nan 0.000 0.445 118 K N -0.769 119.820 120.400 0.315 0.000 2.504 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.195 118 K C 1.074 177.834 176.600 0.266 0.000 1.036 118 K CA 0.268 56.722 56.287 0.278 0.000 0.984 118 K CB -0.053 32.489 32.500 0.069 0.000 0.788 118 K HN 0.307 nan 8.250 nan 0.000 0.488 119 N N 0.580 119.470 118.700 0.317 0.000 2.398 119 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 119 N C -0.110 175.705 175.510 0.509 0.000 1.122 119 N CA 0.265 53.537 53.050 0.370 0.000 0.866 119 N CB 0.312 38.940 38.487 0.235 0.000 0.970 119 N HN -0.106 nan 8.380 nan 0.000 0.462 120 V N 1.552 121.668 119.914 0.337 0.000 2.530 120 V HA 0.249 4.369 4.120 -0.000 0.000 0.282 120 V C -0.343 175.711 176.094 -0.066 0.000 1.048 120 V CA -0.012 62.419 62.300 0.219 0.000 0.997 120 V CB 0.100 31.899 31.823 -0.039 0.000 0.987 120 V HN -0.032 nan 8.190 nan 0.000 0.477 121 F N 5.537 125.570 119.950 0.138 0.000 2.574 121 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 121 F C -2.313 173.260 175.800 -0.377 0.000 1.130 121 F CA -1.968 56.006 58.000 -0.043 0.000 0.936 121 F CB 2.796 41.809 39.000 0.021 0.000 1.219 121 F HN 0.327 nan 8.300 nan 0.000 0.445 122 P HA 0.213 nan 4.420 nan 0.000 0.274 122 P C -2.777 174.236 177.300 -0.478 0.000 1.246 122 P CA -1.618 60.798 63.100 -1.140 0.000 0.795 122 P CB 0.452 31.746 31.700 -0.677 0.000 1.006 123 P HA 0.184 nan 4.420 nan 0.000 0.272 123 P C -0.247 177.009 177.300 -0.074 0.000 1.223 123 P CA 0.186 63.230 63.100 -0.094 0.000 0.784 123 P CB 0.740 32.303 31.700 -0.228 0.000 0.923 124 E N 0.314 120.524 120.200 0.017 0.000 2.277 124 E HA 0.412 4.762 4.350 -0.000 0.000 0.274 124 E C -0.697 175.906 176.600 0.005 0.000 1.022 124 E CA -0.885 55.512 56.400 -0.003 0.000 0.853 124 E CB 1.254 30.963 29.700 0.015 0.000 1.086 124 E HN 0.165 nan 8.360 nan 0.000 0.397 125 V N 1.548 121.446 119.914 -0.027 0.000 2.588 125 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 125 V C -0.675 175.393 176.094 -0.043 0.000 1.042 125 V CA -0.639 61.641 62.300 -0.033 0.000 0.877 125 V CB 1.649 33.424 31.823 -0.080 0.000 0.996 125 V HN 0.774 nan 8.190 nan 0.000 0.425 126 A N 4.007 126.816 122.820 -0.019 0.000 2.449 126 A HA 0.914 5.234 4.320 -0.000 0.000 0.302 126 A C -1.316 176.200 177.584 -0.112 0.000 1.048 126 A CA -0.578 51.386 52.037 -0.121 0.000 0.708 126 A CB 2.100 20.996 19.000 -0.173 0.000 1.274 126 A HN 0.647 nan 8.150 nan 0.000 0.410 127 V N 1.915 121.701 119.914 -0.214 0.000 2.459 127 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 127 V C -1.131 174.787 176.094 -0.294 0.000 1.029 127 V CA -0.267 62.005 62.300 -0.047 0.000 0.874 127 V CB 1.120 33.008 31.823 0.107 0.000 0.985 127 V HN 0.693 nan 8.190 nan 0.000 0.438 128 F N 2.455 122.445 119.950 0.068 0.000 2.415 128 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 128 F C 0.899 176.671 175.800 -0.047 0.000 1.119 128 F CA -0.630 57.379 58.000 0.016 0.000 1.069 128 F CB 1.000 40.004 39.000 0.008 0.000 1.124 128 F HN 0.489 nan 8.300 nan 0.000 0.472 129 E N 3.925 124.146 120.200 0.035 0.000 2.366 129 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 129 E C -2.300 174.145 176.600 -0.258 0.000 1.051 129 E CA -1.893 54.417 56.400 -0.151 0.000 0.884 129 E CB 0.039 29.766 29.700 0.044 0.000 1.006 129 E HN 0.267 nan 8.360 nan 0.000 0.417 130 P HA -0.088 nan 4.420 nan 0.000 0.264 130 P C -0.444 176.715 177.300 -0.235 0.000 1.183 130 P CA 0.245 63.031 63.100 -0.524 0.000 0.763 130 P CB 0.510 31.628 31.700 -0.970 0.000 0.807 131 S N 2.589 118.209 115.700 -0.135 0.000 2.516 131 S HA -0.003 4.467 4.470 -0.000 0.000 0.282 131 S C 1.338 175.928 174.600 -0.016 0.000 1.286 131 S CA -0.318 57.853 58.200 -0.049 0.000 1.066 131 S CB 0.039 63.215 63.200 -0.040 0.000 0.884 131 S HN 0.294 nan 8.310 nan 0.000 0.491 132 E N 4.011 124.229 120.200 0.031 0.000 2.160 132 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 132 E C 2.163 178.791 176.600 0.048 0.000 0.991 132 E CA 1.419 57.855 56.400 0.061 0.000 0.810 132 E CB -0.573 29.172 29.700 0.074 0.000 0.742 132 E HN 0.810 nan 8.360 nan 0.000 0.466 133 A N 1.203 124.039 122.820 0.026 0.000 1.897 133 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 133 A C 2.128 179.737 177.584 0.043 0.000 1.181 133 A CA 1.404 53.455 52.037 0.022 0.000 0.620 133 A CB -0.388 18.604 19.000 -0.013 0.000 0.821 133 A HN 0.251 nan 8.150 nan 0.000 0.443 134 E N -0.040 120.174 120.200 0.023 0.000 2.085 134 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 134 E C 1.862 178.500 176.600 0.064 0.000 0.994 134 E CA 1.481 57.906 56.400 0.042 0.000 0.801 134 E CB -0.226 29.466 29.700 -0.013 0.000 0.743 134 E HN 0.675 nan 8.360 nan 0.000 0.453 135 I N 0.966 121.566 120.570 0.049 0.000 2.226 135 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 135 I C 2.665 178.828 176.117 0.078 0.000 1.100 135 I CA 1.475 62.815 61.300 0.068 0.000 1.374 135 I CB -0.257 37.801 38.000 0.097 0.000 1.057 135 I HN 0.182 nan 8.210 nan 0.000 0.413 136 S N -0.979 114.772 115.700 0.086 0.000 2.436 136 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 136 S C 1.928 176.589 174.600 0.101 0.000 1.014 136 S CA 0.849 59.099 58.200 0.084 0.000 0.950 136 S CB -0.484 62.764 63.200 0.080 0.000 0.784 136 S HN 0.486 nan 8.310 nan 0.000 0.504 137 H N 2.109 121.186 119.070 0.012 0.000 2.403 137 H HA 0.090 4.646 4.556 -0.000 0.000 0.298 137 H C 2.179 177.510 175.328 0.005 0.000 1.059 137 H CA 2.087 58.139 56.048 0.006 0.000 1.363 137 H CB -0.012 29.750 29.762 -0.000 0.000 1.410 137 H HN 0.636 nan 8.280 nan 0.000 0.528 138 T N -4.455 110.103 114.554 0.006 0.000 2.958 138 T HA 0.139 4.489 4.350 -0.000 0.000 0.256 138 T C 0.490 175.181 174.700 -0.013 0.000 0.983 138 T CA 0.297 62.373 62.100 -0.040 0.000 0.924 138 T CB 0.451 69.326 68.868 0.012 0.000 1.136 138 T HN 0.118 nan 8.240 nan 0.000 0.506 139 Q N 0.339 120.149 119.800 0.016 0.000 2.489 139 Q HA -0.108 4.232 4.340 -0.000 0.000 0.259 139 Q C -0.606 175.418 176.000 0.040 0.000 0.934 139 Q CA 1.095 56.917 55.803 0.033 0.000 1.131 139 Q CB -2.025 26.726 28.738 0.020 0.000 1.472 139 Q HN 0.743 nan 8.270 nan 0.000 0.560 140 K N -0.966 119.451 120.400 0.028 0.000 2.400 140 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 140 K C -0.886 175.708 176.600 -0.010 0.000 0.995 140 K CA -0.366 55.929 56.287 0.014 0.000 0.840 140 K CB 2.096 34.592 32.500 -0.008 0.000 1.293 140 K HN 0.052 nan 8.250 nan 0.000 0.445 141 A N 1.231 124.022 122.820 -0.050 0.000 2.385 141 A HA 0.433 4.753 4.320 -0.000 0.000 0.290 141 A C -1.021 176.415 177.584 -0.247 0.000 1.094 141 A CA -0.638 51.297 52.037 -0.170 0.000 0.729 141 A CB 1.068 19.955 19.000 -0.187 0.000 1.194 141 A HN 0.519 nan 8.150 nan 0.000 0.442 142 T N 3.592 117.995 114.554 -0.252 0.000 2.749 142 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 142 T C -0.089 174.427 174.700 -0.307 0.000 0.970 142 T CA -0.054 61.899 62.100 -0.245 0.000 0.980 142 T CB 0.282 69.062 68.868 -0.147 0.000 0.924 142 T HN 0.414 nan 8.240 nan 0.000 0.456 143 L N 3.448 124.453 121.223 -0.363 0.000 2.375 143 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 143 L C -0.041 176.826 176.870 -0.004 0.000 1.107 143 L CA -0.507 54.177 54.840 -0.261 0.000 0.806 143 L CB 0.986 42.830 42.059 -0.359 0.000 1.146 143 L HN 0.333 nan 8.230 nan 0.000 0.447 144 V N 1.387 121.420 119.914 0.198 0.000 2.495 144 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 144 V C -0.563 175.834 176.094 0.504 0.000 1.031 144 V CA -0.678 61.816 62.300 0.324 0.000 0.871 144 V CB 1.809 33.731 31.823 0.165 0.000 0.988 144 V HN 0.906 nan 8.190 nan 0.000 0.432 145 c N 7.099 125.994 118.600 0.492 0.000 2.329 145 c HA 0.720 5.290 4.570 -0.000 0.000 0.329 145 c C -0.392 173.826 174.090 0.213 0.000 1.275 145 c CA -0.532 55.940 56.329 0.238 0.000 1.726 145 c CB -0.421 41.983 42.510 -0.176 0.000 2.291 145 c HN 0.857 nan 8.230 nan 0.000 0.514 146 L N 6.020 127.392 121.223 0.247 0.000 2.325 146 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 146 L C 0.344 177.303 176.870 0.149 0.000 1.004 146 L CA -0.257 54.706 54.840 0.205 0.000 0.823 146 L CB 1.432 43.653 42.059 0.270 0.000 1.236 146 L HN 0.842 nan 8.230 nan 0.000 0.415 147 A N 2.464 125.372 122.820 0.148 0.000 2.276 147 A HA 0.800 5.120 4.320 -0.000 0.000 0.316 147 A C -0.037 177.754 177.584 0.345 0.000 1.229 147 A CA -0.357 51.780 52.037 0.166 0.000 0.851 147 A CB 0.919 19.950 19.000 0.050 0.000 1.165 147 A HN 0.685 nan 8.150 nan 0.000 0.513 148 T N -1.372 113.363 114.554 0.302 0.000 2.896 148 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 148 T C 0.581 175.398 174.700 0.196 0.000 1.108 148 T CA 0.018 62.251 62.100 0.221 0.000 1.004 148 T CB 1.334 70.267 68.868 0.108 0.000 1.159 148 T HN 2.367 nan 8.240 nan 0.000 0.499 149 G N 1.326 110.140 108.800 0.024 0.000 2.221 149 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.265 149 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.265 149 G C -0.205 174.718 174.900 0.037 0.000 1.041 149 G CA 0.365 45.441 45.100 -0.041 0.000 0.807 149 G HN 1.382 nan 8.290 nan 0.000 0.502 150 F N -1.423 118.581 119.950 0.091 0.000 2.470 150 F HA 0.867 5.393 4.527 -0.000 0.000 0.329 150 F C -0.280 175.732 175.800 0.355 0.000 1.072 150 F CA -2.796 55.273 58.000 0.114 0.000 0.989 150 F CB 1.297 40.277 39.000 -0.034 0.000 1.193 150 F HN 0.149 nan 8.300 nan 0.000 0.481 151 Y N 3.225 123.761 120.300 0.394 0.000 2.441 151 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 151 Y C -2.875 173.217 175.900 0.319 0.000 1.061 151 Y CA -2.466 55.850 58.100 0.360 0.000 1.032 151 Y CB 2.467 41.111 38.460 0.306 0.000 1.266 151 Y HN 0.535 nan 8.280 nan 0.000 0.441 152 P HA 0.048 nan 4.420 nan 0.000 0.275 152 P C -0.597 176.504 177.300 -0.330 0.000 1.266 152 P CA 0.006 62.491 63.100 -1.024 0.000 0.793 152 P CB 0.815 31.783 31.700 -1.220 0.000 1.074 153 D N -0.822 119.283 120.400 -0.492 0.000 2.982 153 D HA -0.048 4.592 4.640 -0.000 0.000 0.238 153 D C -0.444 175.973 176.300 0.196 0.000 1.168 153 D CA 0.122 53.976 54.000 -0.244 0.000 0.947 153 D CB -1.514 38.621 40.800 -1.109 0.000 1.147 153 D HN 0.478 nan 8.370 nan 0.000 0.450 154 H N -0.159 118.911 119.070 -0.000 0.000 2.632 154 H HA 0.414 4.970 4.556 -0.000 0.000 0.258 154 H C -0.290 174.858 175.328 -0.300 0.000 1.278 154 H CA -1.067 54.822 56.048 -0.266 0.000 1.352 154 H CB 1.113 30.625 29.762 -0.417 0.000 1.418 154 H HN 0.139 nan 8.280 nan 0.000 0.513 155 V N 0.047 119.917 119.914 -0.073 0.000 3.087 155 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 155 V C -0.684 175.429 176.094 0.032 0.000 1.187 155 V CA -1.092 61.156 62.300 -0.087 0.000 0.999 155 V CB 2.881 34.512 31.823 -0.321 0.000 1.049 155 V HN 0.544 nan 8.190 nan 0.000 0.431 156 E N 2.112 122.345 120.200 0.054 0.000 2.244 156 E HA 0.592 4.942 4.350 -0.000 0.000 0.260 156 E C -1.316 175.319 176.600 0.058 0.000 0.884 156 E CA -0.451 56.020 56.400 0.118 0.000 0.777 156 E CB 2.584 32.417 29.700 0.221 0.000 1.197 156 E HN 0.813 nan 8.360 nan 0.000 0.416 157 L N 2.814 124.067 121.223 0.051 0.000 2.309 157 L HA 0.624 4.964 4.340 -0.000 0.000 0.282 157 L C -0.743 176.154 176.870 0.045 0.000 1.036 157 L CA -0.126 54.717 54.840 0.004 0.000 0.806 157 L CB 0.952 42.991 42.059 -0.034 0.000 1.220 157 L HN 0.651 nan 8.230 nan 0.000 0.429 158 S N 1.927 117.654 115.700 0.045 0.000 2.595 158 S HA 0.618 5.088 4.470 -0.000 0.000 0.281 158 S C -1.612 173.045 174.600 0.096 0.000 1.117 158 S CA -0.818 57.447 58.200 0.108 0.000 0.873 158 S CB 1.101 64.466 63.200 0.276 0.000 1.108 158 S HN 0.611 nan 8.310 nan 0.000 0.477 159 W N 0.409 121.724 121.300 0.025 0.000 2.573 159 W HA 0.694 5.354 4.660 -0.000 0.000 0.326 159 W C -1.554 174.914 176.519 -0.084 0.000 1.049 159 W CA -0.219 57.196 57.345 0.115 0.000 1.220 159 W CB 1.460 30.958 29.460 0.063 0.000 1.373 159 W HN 0.670 nan 8.180 nan 0.000 0.507 160 W N 3.787 125.297 121.300 0.349 0.000 2.683 160 W HA 0.568 5.228 4.660 0.000 0.000 0.329 160 W C -0.849 175.812 176.519 0.238 0.000 1.037 160 W CA -1.269 56.205 57.345 0.213 0.000 1.232 160 W CB 1.211 30.752 29.460 0.134 0.000 1.390 160 W HN 0.128 nan 8.180 nan 0.000 0.465 161 V N 3.318 123.410 119.914 0.297 0.000 2.487 161 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 161 V C 0.138 176.287 176.094 0.091 0.000 1.028 161 V CA -0.925 61.469 62.300 0.157 0.000 0.860 161 V CB 1.503 33.385 31.823 0.098 0.000 0.991 161 V HN 0.728 nan 8.190 nan 0.000 0.427 162 N N 4.349 123.050 118.700 0.002 0.000 2.714 162 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 162 N C 1.193 176.738 175.510 0.059 0.000 1.014 162 N CA 1.727 54.751 53.050 -0.042 0.000 0.735 162 N CB -1.305 37.116 38.487 -0.110 0.000 0.924 162 N HN 2.093 nan 8.380 nan 0.000 0.540 163 G N -1.466 107.436 108.800 0.168 0.000 2.184 163 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 163 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 163 G C 0.016 175.148 174.900 0.387 0.000 0.975 163 G CA 0.914 46.159 45.100 0.242 0.000 0.642 163 G HN 0.532 nan 8.290 nan 0.000 0.536 164 K N 0.653 121.226 120.400 0.288 0.000 2.244 164 K HA 0.419 4.739 4.320 -0.000 0.000 0.260 164 K C 0.102 176.670 176.600 -0.053 0.000 0.951 164 K CA -0.657 55.727 56.287 0.162 0.000 0.826 164 K CB 1.820 34.359 32.500 0.065 0.000 1.108 164 K HN 0.330 nan 8.250 nan 0.000 0.433 165 E N 2.270 122.146 120.200 -0.540 0.000 2.413 165 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 165 E C -0.646 175.689 176.600 -0.441 0.000 1.015 165 E CA -0.462 55.335 56.400 -1.004 0.000 0.916 165 E CB 0.740 29.610 29.700 -1.383 0.000 0.947 165 E HN 0.343 nan 8.360 nan 0.000 0.440 166 V N 1.687 121.369 119.914 -0.388 0.000 2.960 166 V HA 0.440 4.560 4.120 -0.000 0.000 0.315 166 V C -0.513 175.364 176.094 -0.362 0.000 1.087 166 V CA -0.413 61.756 62.300 -0.218 0.000 0.982 166 V CB 1.787 33.558 31.823 -0.087 0.000 1.039 166 V HN 0.892 nan 8.190 nan 0.000 0.437 167 H N 0.089 119.125 119.070 -0.056 0.000 3.067 167 H HA 0.371 4.927 4.556 -0.000 0.000 0.241 167 H C 0.988 176.296 175.328 -0.034 0.000 0.961 167 H CA 0.609 56.641 56.048 -0.027 0.000 1.123 167 H CB 0.721 30.465 29.762 -0.030 0.000 1.448 167 H HN 0.696 nan 8.280 nan 0.000 0.457 168 S N 0.474 116.204 115.700 0.050 0.000 2.516 168 S HA 0.340 4.810 4.470 -0.000 0.000 0.282 168 S C 1.255 175.821 174.600 -0.057 0.000 1.286 168 S CA 0.763 58.958 58.200 -0.008 0.000 1.066 168 S CB 0.523 63.703 63.200 -0.033 0.000 0.884 168 S HN 0.804 nan 8.310 nan 0.000 0.491 169 G N 1.861 110.627 108.800 -0.057 0.000 2.176 169 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 169 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 169 G C 0.040 174.870 174.900 -0.117 0.000 0.979 169 G CA -0.027 45.017 45.100 -0.094 0.000 0.641 169 G HN 0.692 nan 8.290 nan 0.000 0.530 170 V N 0.521 120.396 119.914 -0.065 0.000 2.481 170 V HA 0.767 4.887 4.120 -0.000 0.000 0.286 170 V C 0.390 176.509 176.094 0.042 0.000 1.042 170 V CA 0.255 62.534 62.300 -0.035 0.000 0.928 170 V CB 1.849 33.706 31.823 0.057 0.000 0.986 170 V HN 0.465 nan 8.190 nan 0.000 0.462 171 S N 2.755 118.501 115.700 0.077 0.000 2.721 171 S HA 0.495 4.965 4.470 -0.000 0.000 0.264 171 S C -0.405 174.280 174.600 0.141 0.000 1.161 171 S CA -0.384 57.870 58.200 0.090 0.000 1.113 171 S CB 0.918 64.147 63.200 0.048 0.000 1.079 171 S HN 0.828 nan 8.310 nan 0.000 0.479 172 T N 3.457 118.101 114.554 0.150 0.000 2.895 172 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 172 T C -0.705 174.067 174.700 0.120 0.000 1.014 172 T CA -0.694 61.503 62.100 0.162 0.000 1.037 172 T CB 0.875 69.847 68.868 0.172 0.000 1.006 172 T HN 0.484 nan 8.240 nan 0.000 0.468 173 D N 3.932 124.403 120.400 0.118 0.000 2.455 173 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 173 D C -0.958 175.400 176.300 0.096 0.000 1.138 173 D CA -1.473 52.587 54.000 0.100 0.000 0.877 173 D CB 0.994 41.861 40.800 0.112 0.000 1.187 173 D HN 0.272 nan 8.370 nan 0.000 0.451 174 P HA -0.123 nan 4.420 nan 0.000 0.221 174 P C 0.211 177.547 177.300 0.060 0.000 1.150 174 P CA 1.076 64.209 63.100 0.056 0.000 0.800 174 P CB 0.693 32.412 31.700 0.031 0.000 0.787 175 Q N -1.313 118.534 119.800 0.079 0.000 2.418 175 Q HA 0.495 4.835 4.340 -0.000 0.000 0.282 175 Q C -2.822 173.271 176.000 0.156 0.000 1.044 175 Q CA -2.217 53.645 55.803 0.097 0.000 0.813 175 Q CB 1.860 30.632 28.738 0.058 0.000 1.428 175 Q HN -0.165 nan 8.270 nan 0.000 0.402 176 P HA 0.171 nan 4.420 nan 0.000 0.269 176 P C -0.977 176.525 177.300 0.336 0.000 1.209 176 P CA 0.003 63.289 63.100 0.310 0.000 0.776 176 P CB 0.479 32.398 31.700 0.365 0.000 0.876 177 L N 2.222 123.626 121.223 0.301 0.000 2.317 177 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 177 L C 0.712 177.619 176.870 0.061 0.000 1.024 177 L CA -0.862 54.091 54.840 0.188 0.000 0.810 177 L CB 1.027 43.140 42.059 0.090 0.000 1.240 177 L HN 0.176 nan 8.230 nan 0.000 0.427 178 K N 2.142 122.469 120.400 -0.122 0.000 2.451 178 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 178 K C 0.538 176.976 176.600 -0.270 0.000 1.020 178 K CA 0.105 56.110 56.287 -0.470 0.000 1.008 178 K CB 0.863 33.161 32.500 -0.337 0.000 0.917 178 K HN 0.612 nan 8.250 nan 0.000 0.478 179 E N 1.533 121.550 120.200 -0.306 0.000 2.274 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 179 E C 0.062 176.571 176.600 -0.152 0.000 0.996 179 E CA 0.784 57.072 56.400 -0.186 0.000 0.840 179 E CB 0.321 29.913 29.700 -0.180 0.000 0.772 179 E HN 0.347 nan 8.360 nan 0.000 0.491 180 Q N 0.190 119.882 119.800 -0.180 0.000 2.965 180 Q HA 0.124 4.464 4.340 -0.000 0.000 0.288 180 Q C -2.033 173.895 176.000 -0.121 0.000 0.974 180 Q CA -1.421 54.304 55.803 -0.131 0.000 0.849 180 Q CB 1.329 29.991 28.738 -0.126 0.000 1.280 180 Q HN 0.170 nan 8.270 nan 0.000 0.441 181 P HA -0.111 nan 4.420 nan 0.000 0.220 181 P C 0.805 178.080 177.300 -0.042 0.000 1.148 181 P CA 0.902 63.960 63.100 -0.069 0.000 0.803 181 P CB 0.369 32.041 31.700 -0.047 0.000 0.782 182 A N -1.115 121.681 122.820 -0.041 0.000 2.238 182 A HA 0.181 4.501 4.320 -0.000 0.000 0.208 182 A C 0.741 178.310 177.584 -0.026 0.000 1.177 182 A CA 0.623 52.643 52.037 -0.028 0.000 0.804 182 A CB -0.446 18.538 19.000 -0.027 0.000 0.823 182 A HN 0.108 nan 8.150 nan 0.000 0.482 183 L N -1.102 120.099 121.223 -0.037 0.000 2.393 183 L HA 0.398 4.738 4.340 -0.000 0.000 0.260 183 L C 0.463 177.316 176.870 -0.028 0.000 1.002 183 L CA -0.584 54.236 54.840 -0.034 0.000 0.818 183 L CB 1.260 43.289 42.059 -0.049 0.000 1.369 183 L HN 0.084 nan 8.230 nan 0.000 0.412 184 N N 0.154 118.847 118.700 -0.012 0.000 2.106 184 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 184 N C 0.099 175.605 175.510 -0.006 0.000 1.029 184 N CA 0.977 54.033 53.050 0.010 0.000 0.848 184 N CB 0.155 38.654 38.487 0.020 0.000 1.007 184 N HN 0.534 nan 8.380 nan 0.000 0.423 185 D N 0.858 121.235 120.400 -0.039 0.000 2.441 185 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 185 D C -1.029 175.199 176.300 -0.120 0.000 1.156 185 D CA 0.141 54.094 54.000 -0.078 0.000 0.896 185 D CB 0.218 40.974 40.800 -0.072 0.000 1.028 185 D HN -0.087 nan 8.370 nan 0.000 0.509 186 S N 3.303 118.913 115.700 -0.150 0.000 2.546 186 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 186 S C -0.319 174.134 174.600 -0.246 0.000 1.121 186 S CA -0.865 57.200 58.200 -0.224 0.000 0.887 186 S CB 1.289 64.317 63.200 -0.287 0.000 1.094 186 S HN 0.315 nan 8.310 nan 0.000 0.474 187 R N 1.312 121.660 120.500 -0.253 0.000 2.541 187 R HA 0.487 4.827 4.340 -0.000 0.000 0.254 187 R C -1.132 174.891 176.300 -0.461 0.000 1.130 187 R CA -0.362 55.637 56.100 -0.168 0.000 1.152 187 R CB 0.343 30.549 30.300 -0.156 0.000 1.222 187 R HN 0.679 nan 8.270 nan 0.000 0.579 188 Y N -1.190 118.840 120.300 -0.450 0.000 2.536 188 Y HA 0.320 4.870 4.550 -0.000 0.000 0.347 188 Y C 0.155 175.554 175.900 -0.835 0.000 1.000 188 Y CA -0.453 57.263 58.100 -0.641 0.000 1.051 188 Y CB 2.574 40.557 38.460 -0.794 0.000 1.259 188 Y HN 0.418 nan 8.280 nan 0.000 0.468 189 S N 1.568 117.150 115.700 -0.197 0.000 2.634 189 S HA 0.784 5.254 4.470 -0.000 0.000 0.296 189 S C -1.943 172.844 174.600 0.312 0.000 1.104 189 S CA -0.649 57.599 58.200 0.079 0.000 0.920 189 S CB 2.063 65.298 63.200 0.058 0.000 1.111 189 S HN 0.461 nan 8.310 nan 0.000 0.493 190 L N 1.984 123.435 121.223 0.379 0.000 2.482 190 L HA 0.679 5.019 4.340 -0.000 0.000 0.263 190 L C -0.744 176.240 176.870 0.191 0.000 0.957 190 L CA -0.002 55.011 54.840 0.288 0.000 0.836 190 L CB 2.049 44.299 42.059 0.318 0.000 1.324 190 L HN 0.792 nan 8.230 nan 0.000 0.406 191 S N 2.189 117.979 115.700 0.151 0.000 2.648 191 S HA 0.956 5.426 4.470 -0.000 0.000 0.305 191 S C -0.640 174.055 174.600 0.158 0.000 1.094 191 S CA -0.546 57.736 58.200 0.137 0.000 0.983 191 S CB 1.891 65.151 63.200 0.101 0.000 1.101 191 S HN 0.823 nan 8.310 nan 0.000 0.514 192 S N -0.086 115.741 115.700 0.212 0.000 2.537 192 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 192 S C -1.666 173.178 174.600 0.407 0.000 1.142 192 S CA -0.860 57.528 58.200 0.313 0.000 0.870 192 S CB 1.256 64.688 63.200 0.387 0.000 1.112 192 S HN 0.799 nan 8.310 nan 0.000 0.466 193 R N 1.518 122.197 120.500 0.298 0.000 2.562 193 R HA 0.691 5.031 4.340 -0.000 0.000 0.298 193 R C -1.431 174.806 176.300 -0.104 0.000 0.961 193 R CA -0.698 55.477 56.100 0.124 0.000 0.881 193 R CB 1.689 32.006 30.300 0.029 0.000 1.159 193 R HN 0.434 nan 8.270 nan 0.000 0.450 194 L N 2.360 123.286 121.223 -0.493 0.000 2.325 194 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 194 L C -0.905 175.699 176.870 -0.443 0.000 1.004 194 L CA -0.349 54.039 54.840 -0.754 0.000 0.823 194 L CB 1.349 42.438 42.059 -1.617 0.000 1.236 194 L HN 0.551 nan 8.230 nan 0.000 0.415 195 R N 4.602 124.936 120.500 -0.277 0.000 2.387 195 R HA 0.798 5.138 4.340 -0.000 0.000 0.314 195 R C -1.119 175.101 176.300 -0.133 0.000 0.958 195 R CA -0.528 55.461 56.100 -0.185 0.000 0.846 195 R CB 1.397 31.623 30.300 -0.123 0.000 1.147 195 R HN 0.646 nan 8.270 nan 0.000 0.447 196 V N 0.496 120.361 119.914 -0.082 0.000 3.164 196 V HA 0.653 4.773 4.120 -0.000 0.000 0.313 196 V C -0.129 175.997 176.094 0.054 0.000 1.188 196 V CA -0.951 61.350 62.300 0.001 0.000 1.058 196 V CB 1.710 33.633 31.823 0.167 0.000 1.110 196 V HN 0.857 nan 8.190 nan 0.000 0.453 197 S N 0.676 116.437 115.700 0.100 0.000 2.585 197 S HA 0.551 5.021 4.470 -0.000 0.000 0.273 197 S C 1.352 176.081 174.600 0.215 0.000 1.339 197 S CA 0.092 58.368 58.200 0.127 0.000 1.028 197 S CB 1.058 64.331 63.200 0.121 0.000 0.906 197 S HN 1.968 nan 8.310 nan 0.000 0.528 198 A N 2.561 125.483 122.820 0.170 0.000 1.917 198 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 198 A C 2.481 180.217 177.584 0.253 0.000 1.182 198 A CA 2.439 54.607 52.037 0.218 0.000 0.633 198 A CB -2.180 16.912 19.000 0.152 0.000 0.819 198 A HN 1.240 nan 8.150 nan 0.000 0.448 199 T N -3.232 111.443 114.554 0.201 0.000 2.720 199 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 199 T C 1.710 176.541 174.700 0.219 0.000 1.037 199 T CA 1.606 63.809 62.100 0.172 0.000 1.144 199 T CB -0.548 68.406 68.868 0.142 0.000 0.864 199 T HN 0.339 nan 8.240 nan 0.000 0.444 200 F N 0.670 120.716 119.950 0.159 0.000 2.146 200 F HA 0.108 4.635 4.527 0.000 0.000 0.298 200 F C 2.373 178.373 175.800 0.333 0.000 1.096 200 F CA 0.872 58.996 58.000 0.207 0.000 1.275 200 F CB -0.398 38.730 39.000 0.214 0.000 1.008 200 F HN 0.285 nan 8.300 nan 0.000 0.480 201 W N 1.321 122.784 121.300 0.272 0.000 2.363 201 W HA -0.211 4.449 4.660 -0.000 0.000 0.296 201 W C 1.485 178.070 176.519 0.109 0.000 1.212 201 W CA 1.512 58.953 57.345 0.160 0.000 1.260 201 W CB -0.401 29.074 29.460 0.025 0.000 1.131 201 W HN 0.157 nan 8.180 nan 0.000 0.530 202 Q N 0.212 119.983 119.800 -0.049 0.000 2.482 202 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 202 Q C 0.313 176.204 176.000 -0.181 0.000 0.961 202 Q CA 0.209 55.911 55.803 -0.169 0.000 0.945 202 Q CB -0.297 28.446 28.738 0.009 0.000 1.012 202 Q HN -0.006 nan 8.270 nan 0.000 0.515 203 N N 1.560 120.147 118.700 -0.188 0.000 2.415 203 N HA 0.054 4.794 4.740 -0.000 0.000 0.246 203 N C -1.944 173.430 175.510 -0.226 0.000 1.078 203 N CA -2.141 50.791 53.050 -0.195 0.000 0.942 203 N CB 1.123 39.473 38.487 -0.228 0.000 1.140 203 N HN -0.087 nan 8.380 nan 0.000 0.501 204 P HA -0.115 nan 4.420 nan 0.000 0.230 204 P C 0.627 177.865 177.300 -0.103 0.000 1.158 204 P CA 0.809 63.842 63.100 -0.112 0.000 0.769 204 P CB 0.173 31.837 31.700 -0.061 0.000 0.807 205 R N -0.356 120.027 120.500 -0.195 0.000 2.299 205 R HA 0.118 4.458 4.340 -0.000 0.000 0.197 205 R C 0.176 176.209 176.300 -0.445 0.000 0.971 205 R CA 0.051 55.967 56.100 -0.307 0.000 1.030 205 R CB -0.875 29.267 30.300 -0.262 0.000 0.932 205 R HN 0.170 nan 8.270 nan 0.000 0.477 206 N N 1.379 119.848 118.700 -0.385 0.000 2.422 206 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 206 N C -1.202 174.119 175.510 -0.315 0.000 1.063 206 N CA -0.262 52.469 53.050 -0.531 0.000 0.959 206 N CB 0.734 38.734 38.487 -0.812 0.000 1.087 206 N HN 0.254 nan 8.380 nan 0.000 0.483 207 H N 2.233 120.954 119.070 -0.582 0.000 2.481 207 H HA 0.278 4.834 4.556 -0.000 0.000 0.333 207 H C -0.916 174.284 175.328 -0.213 0.000 1.066 207 H CA -0.742 55.093 56.048 -0.355 0.000 1.209 207 H CB 1.089 30.540 29.762 -0.518 0.000 1.445 207 H HN 0.377 nan 8.280 nan 0.000 0.488 208 F N 2.131 122.371 119.950 0.483 0.000 2.458 208 F HA 0.430 4.957 4.527 -0.000 0.000 0.336 208 F C 0.329 176.445 175.800 0.526 0.000 1.114 208 F CA -0.830 57.486 58.000 0.527 0.000 0.987 208 F CB 1.677 41.024 39.000 0.578 0.000 1.130 208 F HN 0.318 nan 8.300 nan 0.000 0.458 209 R N 2.103 123.003 120.500 0.668 0.000 2.628 209 R HA 0.673 5.013 4.340 -0.000 0.000 0.288 209 R C -1.789 174.694 176.300 0.304 0.000 0.980 209 R CA -0.491 55.867 56.100 0.430 0.000 0.891 209 R CB 1.650 32.129 30.300 0.298 0.000 1.188 209 R HN 0.877 nan 8.270 nan 0.000 0.450 210 c N 4.154 122.720 118.600 -0.056 0.000 2.281 210 c HA 0.482 5.052 4.570 -0.000 0.000 0.325 210 c C -0.631 173.328 174.090 -0.218 0.000 1.282 210 c CA -0.235 55.809 56.329 -0.474 0.000 1.640 210 c CB 0.707 42.737 42.510 -0.800 0.000 2.288 210 c HN 0.915 nan 8.230 nan 0.000 0.507 211 Q N 4.443 124.163 119.800 -0.133 0.000 2.331 211 Q HA 0.702 5.042 4.340 -0.000 0.000 0.267 211 Q C -1.619 174.326 176.000 -0.092 0.000 1.006 211 Q CA -0.461 55.280 55.803 -0.104 0.000 0.818 211 Q CB 1.734 30.397 28.738 -0.125 0.000 1.276 211 Q HN 0.696 nan 8.270 nan 0.000 0.450 212 V N 4.010 123.849 119.914 -0.124 0.000 2.407 212 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 212 V C -0.580 175.435 176.094 -0.131 0.000 1.018 212 V CA -0.789 61.434 62.300 -0.130 0.000 0.842 212 V CB 1.447 33.161 31.823 -0.181 0.000 0.996 212 V HN 0.767 nan 8.190 nan 0.000 0.426 213 Q N 4.105 123.835 119.800 -0.117 0.000 2.294 213 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 213 Q C -1.226 174.619 176.000 -0.258 0.000 0.955 213 Q CA -0.006 55.676 55.803 -0.203 0.000 0.936 213 Q CB 0.973 29.600 28.738 -0.185 0.000 1.188 213 Q HN 0.587 nan 8.270 nan 0.000 0.420 214 F N 4.779 124.452 119.950 -0.463 0.000 2.421 214 F HA 0.455 4.982 4.527 -0.000 0.000 0.337 214 F C -1.539 173.925 175.800 -0.560 0.000 1.105 214 F CA -0.918 56.822 58.000 -0.435 0.000 1.049 214 F CB 0.755 39.565 39.000 -0.318 0.000 1.139 214 F HN 0.549 nan 8.300 nan 0.000 0.479 215 Y N 5.005 124.733 120.300 -0.953 0.000 2.342 215 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 215 Y C 0.616 175.784 175.900 -1.221 0.000 0.965 215 Y CA -0.087 57.532 58.100 -0.802 0.000 1.159 215 Y CB 1.304 39.444 38.460 -0.534 0.000 1.157 215 Y HN 0.781 nan 8.280 nan 0.000 0.486 216 G N 2.101 110.412 108.800 -0.815 0.000 3.310 216 G HA2 0.447 4.407 3.960 -0.000 0.000 0.174 216 G HA3 0.447 4.407 3.960 -0.000 0.000 0.174 216 G C -0.794 173.935 174.900 -0.283 0.000 1.097 216 G CA -0.985 43.686 45.100 -0.714 0.000 0.795 216 G HN 0.403 nan 8.290 nan 0.000 0.670 217 L N 1.467 122.580 121.223 -0.182 0.000 2.473 217 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 217 L C 1.027 177.881 176.870 -0.027 0.000 1.215 217 L CA -0.257 54.552 54.840 -0.052 0.000 0.823 217 L CB 1.192 43.205 42.059 -0.076 0.000 1.099 217 L HN 0.627 nan 8.230 nan 0.000 0.483 218 S N -0.156 115.564 115.700 0.032 0.000 2.704 218 S HA 0.271 4.741 4.470 -0.000 0.000 0.305 218 S C 0.325 174.941 174.600 0.025 0.000 1.107 218 S CA -0.744 57.473 58.200 0.028 0.000 0.993 218 S CB 1.886 65.118 63.200 0.054 0.000 1.110 218 S HN 0.560 nan 8.310 nan 0.000 0.534 219 E N 0.282 120.494 120.200 0.020 0.000 2.511 219 E HA 0.147 4.497 4.350 -0.000 0.000 0.196 219 E C 0.795 177.417 176.600 0.036 0.000 1.066 219 E CA 0.464 56.877 56.400 0.021 0.000 0.871 219 E CB -0.283 29.423 29.700 0.011 0.000 0.863 219 E HN 0.583 nan 8.360 nan 0.000 0.520 220 N N 0.613 119.339 118.700 0.043 0.000 2.336 220 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 220 N C -0.582 174.968 175.510 0.066 0.000 1.113 220 N CA 0.198 53.277 53.050 0.049 0.000 0.858 220 N CB 0.407 38.918 38.487 0.041 0.000 0.970 220 N HN 0.116 nan 8.380 nan 0.000 0.471 221 D N 1.760 122.210 120.400 0.082 0.000 2.304 221 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 221 D C 0.405 176.791 176.300 0.143 0.000 1.107 221 D CA 0.291 54.361 54.000 0.118 0.000 0.885 221 D CB 1.253 42.137 40.800 0.139 0.000 1.192 221 D HN -0.020 nan 8.370 nan 0.000 0.436 222 E N 1.238 121.535 120.200 0.160 0.000 2.277 222 E HA 0.349 4.699 4.350 -0.000 0.000 0.274 222 E C -0.390 176.385 176.600 0.292 0.000 1.022 222 E CA -0.511 55.993 56.400 0.173 0.000 0.853 222 E CB 2.132 31.894 29.700 0.103 0.000 1.086 222 E HN 0.477 nan 8.360 nan 0.000 0.397 223 W N 2.064 123.372 121.300 0.014 0.000 3.211 223 W HA 0.123 4.783 4.660 -0.000 0.000 0.335 223 W C -0.588 175.932 176.519 0.002 0.000 1.113 223 W CA -0.491 56.858 57.345 0.006 0.000 1.235 223 W CB 1.784 31.244 29.460 -0.001 0.000 1.365 223 W HN 0.524 nan 8.180 nan 0.000 0.476 224 T N -0.449 113.799 114.554 -0.510 0.000 3.058 224 T HA 0.155 4.505 4.350 -0.000 0.000 0.278 224 T C 0.244 174.690 174.700 -0.423 0.000 0.974 224 T CA -0.048 61.856 62.100 -0.328 0.000 0.893 224 T CB 0.684 69.425 68.868 -0.213 0.000 1.138 224 T HN 0.265 nan 8.240 nan 0.000 0.529 225 Q N 1.825 121.116 119.800 -0.848 0.000 2.306 225 Q HA 0.273 4.613 4.340 -0.000 0.000 0.241 225 Q C 0.428 176.364 176.000 -0.106 0.000 0.948 225 Q CA -0.250 55.252 55.803 -0.502 0.000 0.886 225 Q CB 1.101 29.429 28.738 -0.683 0.000 1.227 225 Q HN 0.149 nan 8.270 nan 0.000 0.457 226 D N 0.979 121.368 120.400 -0.018 0.000 2.123 226 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 226 D C 0.663 177.053 176.300 0.151 0.000 0.992 226 D CA 1.108 55.146 54.000 0.063 0.000 0.833 226 D CB 0.099 40.923 40.800 0.040 0.000 0.954 226 D HN 0.484 nan 8.370 nan 0.000 0.455 227 R N 0.701 121.326 120.500 0.208 0.000 2.643 227 R HA 0.402 4.742 4.340 -0.000 0.000 0.270 227 R C -0.003 176.477 176.300 0.301 0.000 1.061 227 R CA -0.437 55.799 56.100 0.226 0.000 1.107 227 R CB 0.537 30.958 30.300 0.201 0.000 0.999 227 R HN -0.129 nan 8.270 nan 0.000 0.460 228 A N 3.240 126.122 122.820 0.103 0.000 2.584 228 A HA 0.008 4.328 4.320 -0.000 0.000 0.239 228 A C -0.145 177.269 177.584 -0.283 0.000 1.043 228 A CA -0.028 51.993 52.037 -0.026 0.000 0.756 228 A CB -0.145 18.818 19.000 -0.062 0.000 0.963 228 A HN 0.798 nan 8.150 nan 0.000 0.511 229 K N 3.953 124.029 120.400 -0.540 0.000 2.484 229 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 229 K C -2.440 173.715 176.600 -0.741 0.000 1.013 229 K CA -0.834 54.706 56.287 -1.245 0.000 1.029 229 K CB 0.151 31.998 32.500 -1.089 0.000 0.902 229 K HN 0.412 nan 8.250 nan 0.000 0.481 230 P HA -0.015 nan 4.420 nan 0.000 0.230 230 P C -0.177 177.014 177.300 -0.182 0.000 1.791 230 P CA -0.435 62.432 63.100 -0.388 0.000 1.020 230 P CB -0.141 31.320 31.700 -0.398 0.000 1.977 231 V N -0.400 119.408 119.914 -0.178 0.000 3.003 231 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 231 V C 0.957 177.027 176.094 -0.040 0.000 1.078 231 V CA -0.584 61.646 62.300 -0.117 0.000 1.083 231 V CB 0.213 31.965 31.823 -0.119 0.000 1.039 231 V HN 0.382 nan 8.190 nan 0.000 0.481 232 T N 3.588 118.063 114.554 -0.131 0.000 2.891 232 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 232 T C -0.244 174.377 174.700 -0.133 0.000 1.025 232 T CA 0.917 62.888 62.100 -0.214 0.000 1.149 232 T CB -0.525 68.201 68.868 -0.237 0.000 1.007 232 T HN 1.420 nan 8.240 nan 0.000 0.528 233 Q N 3.136 122.862 119.800 -0.123 0.000 2.776 233 Q HA 0.505 4.845 4.340 -0.000 0.000 0.289 233 Q C -1.738 174.193 176.000 -0.115 0.000 0.912 233 Q CA -1.108 54.637 55.803 -0.095 0.000 0.789 233 Q CB 0.880 29.587 28.738 -0.051 0.000 1.498 233 Q HN 0.644 nan 8.270 nan 0.000 0.408 234 I N 1.436 121.932 120.570 -0.124 0.000 2.412 234 I HA 0.554 4.724 4.170 -0.000 0.000 0.296 234 I C -0.755 175.287 176.117 -0.125 0.000 0.987 234 I CA -1.238 59.982 61.300 -0.135 0.000 1.180 234 I CB 2.018 39.928 38.000 -0.149 0.000 1.340 234 I HN 0.412 nan 8.210 nan 0.000 0.455 235 V N 4.776 124.611 119.914 -0.132 0.000 2.540 235 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 235 V C -0.276 175.742 176.094 -0.127 0.000 1.035 235 V CA -0.371 61.853 62.300 -0.127 0.000 0.873 235 V CB 1.814 33.554 31.823 -0.139 0.000 0.992 235 V HN 0.771 nan 8.190 nan 0.000 0.428 236 S N 2.164 117.797 115.700 -0.112 0.000 2.570 236 S HA 0.946 5.416 4.470 -0.000 0.000 0.286 236 S C -0.409 174.143 174.600 -0.080 0.000 1.099 236 S CA -0.402 57.734 58.200 -0.106 0.000 0.913 236 S CB 2.110 65.244 63.200 -0.109 0.000 1.085 236 S HN 1.179 nan 8.310 nan 0.000 0.480 237 A N 1.601 124.380 122.820 -0.067 0.000 2.515 237 A HA 0.860 5.180 4.320 -0.000 0.000 0.296 237 A C -1.277 176.323 177.584 0.027 0.000 1.094 237 A CA -0.708 51.302 52.037 -0.045 0.000 0.718 237 A CB 1.450 20.405 19.000 -0.075 0.000 1.307 237 A HN 0.717 nan 8.150 nan 0.000 0.408 238 E N -0.606 119.626 120.200 0.053 0.000 2.343 238 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 238 E C -0.960 175.739 176.600 0.165 0.000 0.895 238 E CA -0.888 55.630 56.400 0.196 0.000 0.767 238 E CB 2.560 32.419 29.700 0.265 0.000 1.248 238 E HN 0.987 nan 8.360 nan 0.000 0.440 239 A N 1.777 124.839 122.820 0.403 0.000 2.422 239 A HA 0.638 4.958 4.320 -0.000 0.000 0.302 239 A C -1.854 176.203 177.584 0.787 0.000 1.041 239 A CA -0.712 51.569 52.037 0.406 0.000 0.708 239 A CB 0.877 20.134 19.000 0.428 0.000 1.257 239 A HN 0.440 nan 8.150 nan 0.000 0.414 240 W N 1.026 122.470 121.300 0.241 0.000 2.578 240 W HA 0.607 5.267 4.660 -0.000 0.000 0.346 240 W C 0.857 177.267 176.519 -0.182 0.000 1.075 240 W CA -1.013 56.404 57.345 0.119 0.000 1.233 240 W CB 0.939 30.319 29.460 -0.134 0.000 1.358 240 W HN 1.096 nan 8.180 nan 0.000 0.574 241 G N 2.173 110.968 108.800 -0.008 0.000 2.368 241 G HA2 0.148 4.108 3.960 -0.000 0.000 0.233 241 G HA3 0.148 4.108 3.960 -0.000 0.000 0.233 241 G C -0.328 174.205 174.900 -0.611 0.000 1.267 241 G CA -0.305 44.426 45.100 -0.614 0.000 0.873 241 G HN 0.382 nan 8.290 nan 0.000 0.539 242 R N 1.848 121.788 120.500 -0.933 0.000 2.483 242 R HA 0.465 4.804 4.340 -0.000 0.000 0.303 242 R C -0.179 175.961 176.300 -0.267 0.000 0.987 242 R CA -0.690 55.162 56.100 -0.413 0.000 0.881 242 R CB 1.398 31.577 30.300 -0.202 0.000 1.177 242 R HN 0.564 nan 8.270 nan 0.000 0.451 243 A N 4.690 127.428 122.820 -0.135 0.000 3.091 243 A HA 0.076 4.396 4.320 -0.000 0.000 0.264 243 A C 0.203 177.777 177.584 -0.016 0.000 1.673 243 A CA -0.322 51.673 52.037 -0.071 0.000 1.362 243 A CB -0.410 18.557 19.000 -0.055 0.000 1.137 243 A HN 0.783 nan 8.150 nan 0.000 0.617 244 D N 0.000 120.409 120.400 0.014 0.000 6.856 244 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 244 D CA 0.000 54.027 54.000 0.046 0.000 0.868 244 D CB 0.000 40.853 40.800 0.088 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683