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 1vor_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKYRPYTPSR RQMTTADFSG LTKKRPEKAL TEALPKTGGR NNRGRITSRF DATA SEQUENCE IGGGHKRLYR IIDFKRRDKS GVNAKVAAIE YDPNRSARIA LLHYADGEKR DATA SEQUENCE YILAPEGLTV GATVNAGPEA EPKLGNALPL RFVPVGAVVH ALELVPGKGA DATA SEQUENCE QLARSAGTSV QVQGKESDYV IVRLPSGELR RVHSECYATI GAVGNAEHKN DATA SEQUENCE IVLGKAGRSR WLGRKPHQRG SAMNPVDHPH GGGEGRTGAG RVPVTPWGKP DATA SEQUENCE TKGLKTRRKR KTSDRFIVTR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.525 176.600 -0.125 0.000 0.988 4 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 4 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 5 K N -0.176 120.126 120.400 -0.162 0.000 2.830 5 K HA 0.242 4.562 4.320 0.000 0.000 0.248 5 K C -0.313 176.095 176.600 -0.320 0.000 2.020 5 K CA -0.268 55.830 56.287 -0.315 0.000 1.136 5 K CB 0.117 32.295 32.500 -0.537 0.000 2.323 5 K HN -0.040 nan 8.250 nan 0.000 0.385 6 Y N 2.467 122.772 120.300 0.008 0.000 2.220 6 Y HA 0.162 4.712 4.550 0.000 0.000 0.347 6 Y C 0.392 176.299 175.900 0.012 0.000 1.311 6 Y CA -0.061 58.048 58.100 0.014 0.000 1.593 6 Y CB 0.240 38.715 38.460 0.025 0.000 1.419 6 Y HN -0.075 nan 8.280 nan 0.000 0.614 7 R N 1.898 122.535 120.500 0.228 0.000 2.216 7 R HA 0.234 4.574 4.340 0.000 0.000 0.332 7 R C -2.069 174.278 176.300 0.078 0.000 1.056 7 R CA -1.074 55.095 56.100 0.114 0.000 0.901 7 R CB 0.398 30.750 30.300 0.087 0.000 1.039 7 R HN 0.502 nan 8.270 nan 0.000 0.456 8 P HA -0.003 nan 4.420 nan 0.000 0.493 8 P C -1.094 176.270 177.300 0.106 0.000 0.671 8 P CA -0.141 63.007 63.100 0.081 0.000 2.306 8 P CB 0.138 31.883 31.700 0.075 0.000 1.089 9 Y N 2.037 122.326 120.300 -0.019 0.000 2.691 9 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 9 Y C -0.149 175.749 175.900 -0.003 0.000 1.148 9 Y CA -0.207 57.885 58.100 -0.012 0.000 1.430 9 Y CB -0.288 38.158 38.460 -0.023 0.000 1.303 9 Y HN -0.138 nan 8.280 nan 0.000 0.499 10 T N 7.131 121.687 114.554 0.004 0.000 2.738 10 T HA 0.305 4.655 4.350 0.000 0.000 0.298 10 T C -2.090 172.585 174.700 -0.042 0.000 0.962 10 T CA -2.258 59.868 62.100 0.043 0.000 0.972 10 T CB 0.893 69.800 68.868 0.067 0.000 0.928 10 T HN 0.398 nan 8.240 nan 0.000 0.474 11 P HA 0.051 nan 4.420 nan 0.000 0.278 11 P C -0.001 177.306 177.300 0.012 0.000 1.366 11 P CA 0.181 63.286 63.100 0.008 0.000 0.750 11 P CB -0.273 31.483 31.700 0.092 0.000 1.271 12 S N 1.054 116.770 115.700 0.026 0.000 3.806 12 S HA 0.041 4.511 4.470 0.000 0.000 0.218 12 S C 0.522 175.166 174.600 0.073 0.000 1.146 12 S CA -0.012 58.246 58.200 0.096 0.000 1.030 12 S CB -0.903 62.363 63.200 0.110 0.000 1.617 12 S HN 0.224 nan 8.310 nan 0.000 0.487 13 R N 2.098 122.631 120.500 0.055 0.000 2.404 13 R HA 0.074 4.414 4.340 0.000 0.000 0.315 13 R C 0.652 177.006 176.300 0.089 0.000 1.032 13 R CA -0.071 56.051 56.100 0.037 0.000 0.992 13 R CB 0.208 30.517 30.300 0.014 0.000 0.959 13 R HN 0.366 nan 8.270 nan 0.000 0.428 14 R N 3.723 124.261 120.500 0.063 0.000 3.641 14 R HA -0.107 4.233 4.340 0.000 0.000 0.189 14 R C -0.534 175.808 176.300 0.070 0.000 1.706 14 R CA 0.348 56.494 56.100 0.077 0.000 1.311 14 R CB -0.203 30.112 30.300 0.024 0.000 1.330 14 R HN 0.550 nan 8.270 nan 0.000 0.727 15 Q N 2.468 122.329 119.800 0.102 0.000 2.422 15 Q HA -0.238 4.102 4.340 0.000 0.000 0.313 15 Q C -1.090 174.927 176.000 0.029 0.000 1.308 15 Q CA 0.888 56.731 55.803 0.066 0.000 0.841 15 Q CB -0.260 28.516 28.738 0.063 0.000 0.948 15 Q HN 0.739 nan 8.270 nan 0.000 0.307 16 M N 0.850 120.459 119.600 0.014 0.000 3.003 16 M HA 0.264 4.744 4.480 0.000 0.000 0.148 16 M C 0.097 176.394 176.300 -0.005 0.000 1.643 16 M CA 0.529 55.831 55.300 0.003 0.000 1.598 16 M CB 0.829 33.429 32.600 -0.001 0.000 0.778 16 M HN 0.421 nan 8.290 nan 0.000 0.556 17 T N 1.399 115.945 114.554 -0.013 0.000 3.187 17 T HA 0.236 4.586 4.350 0.000 0.000 0.328 17 T C -0.390 174.293 174.700 -0.029 0.000 0.951 17 T CA 0.035 62.123 62.100 -0.018 0.000 1.049 17 T CB 0.772 69.630 68.868 -0.016 0.000 1.015 17 T HN 0.714 nan 8.240 nan 0.000 0.461 18 T N -0.441 114.091 114.554 -0.036 0.000 4.040 18 T HA -0.194 4.156 4.350 0.000 0.000 0.341 18 T C 0.181 174.844 174.700 -0.061 0.000 0.758 18 T CA 0.936 63.005 62.100 -0.050 0.000 1.893 18 T CB -2.042 66.797 68.868 -0.048 0.000 1.886 18 T HN 1.613 nan 8.240 nan 0.000 0.833 19 A N -0.072 122.711 122.820 -0.062 0.000 2.969 19 A HA 0.611 4.931 4.320 0.000 0.000 0.303 19 A C -0.073 177.462 177.584 -0.082 0.000 1.198 19 A CA -0.489 51.505 52.037 -0.071 0.000 0.819 19 A CB 0.726 19.700 19.000 -0.042 0.000 1.385 19 A HN 0.432 nan 8.150 nan 0.000 0.479 20 D N 0.447 120.752 120.400 -0.159 0.000 2.181 20 D HA 0.337 4.977 4.640 0.000 0.000 0.262 20 D C 0.611 176.800 176.300 -0.185 0.000 1.222 20 D CA 0.400 54.271 54.000 -0.215 0.000 0.993 20 D CB 0.031 40.523 40.800 -0.513 0.000 1.160 20 D HN 0.561 nan 8.370 nan 0.000 0.528 21 F N -0.282 119.662 119.950 -0.009 0.000 2.604 21 F HA 0.281 4.808 4.527 0.000 0.000 0.337 21 F C 0.646 176.447 175.800 0.002 0.000 1.294 21 F CA -0.715 57.280 58.000 -0.008 0.000 1.066 21 F CB -1.228 37.768 39.000 -0.007 0.000 1.391 21 F HN -0.157 nan 8.300 nan 0.000 0.652 22 S N 1.845 117.564 115.700 0.032 0.000 2.329 22 S HA 0.709 5.179 4.470 0.000 0.000 0.234 22 S C 0.665 175.321 174.600 0.093 0.000 1.288 22 S CA -0.110 58.103 58.200 0.022 0.000 0.988 22 S CB 0.056 63.267 63.200 0.018 0.000 0.924 22 S HN 1.199 nan 8.310 nan 0.000 0.479 23 G N 0.063 108.921 108.800 0.096 0.000 2.348 23 G HA2 0.404 4.364 3.960 0.000 0.000 0.196 23 G HA3 0.404 4.364 3.960 0.000 0.000 0.196 23 G C -1.294 173.717 174.900 0.185 0.000 2.862 23 G CA -0.725 44.458 45.100 0.138 0.000 0.802 23 G HN 0.396 nan 8.290 nan 0.000 0.500 24 L N 0.846 122.198 121.223 0.215 0.000 2.654 24 L HA 0.772 5.112 4.340 0.000 0.000 0.257 24 L C 1.302 178.265 176.870 0.156 0.000 1.093 24 L CA -0.259 54.757 54.840 0.293 0.000 0.903 24 L CB 1.959 44.111 42.059 0.155 0.000 1.520 24 L HN 1.361 nan 8.230 nan 0.000 0.402 25 T N -1.721 112.897 114.554 0.107 0.000 0.566 25 T HA -0.307 4.043 4.350 0.000 0.000 0.771 25 T C -0.071 174.478 174.700 -0.252 0.000 0.991 25 T CA 1.553 63.593 62.100 -0.099 0.000 4.057 25 T CB -0.334 68.467 68.868 -0.111 0.000 2.293 25 T HN 1.033 nan 8.240 nan 0.000 0.398 26 K N -0.862 119.433 120.400 -0.176 0.000 2.780 26 K HA 0.285 4.605 4.320 0.000 0.000 0.285 26 K C 1.291 177.832 176.600 -0.098 0.000 2.287 26 K CA -0.232 55.973 56.287 -0.136 0.000 1.226 26 K CB -0.193 32.221 32.500 -0.145 0.000 2.852 26 K HN 0.394 nan 8.250 nan 0.000 0.573 27 K N 1.087 121.446 120.400 -0.068 0.000 2.431 27 K HA 0.159 4.479 4.320 0.000 0.000 0.213 27 K C -0.579 176.005 176.600 -0.027 0.000 1.258 27 K CA 0.818 57.075 56.287 -0.050 0.000 0.845 27 K CB 0.379 32.863 32.500 -0.026 0.000 1.498 27 K HN 0.584 nan 8.250 nan 0.000 0.451 28 R N 1.088 121.596 120.500 0.013 0.000 1.235 28 R HA -0.098 4.242 4.340 0.000 0.000 0.398 28 R C -2.389 173.940 176.300 0.049 0.000 1.356 28 R CA 0.706 56.842 56.100 0.061 0.000 1.398 28 R CB -1.639 28.734 30.300 0.121 0.000 3.821 28 R HN 0.116 nan 8.270 nan 0.000 0.466 29 P HA -0.035 nan 4.420 nan 0.000 0.245 29 P C -0.546 176.786 177.300 0.054 0.000 1.206 29 P CA 0.571 63.697 63.100 0.043 0.000 0.781 29 P CB 0.185 31.908 31.700 0.038 0.000 0.994 30 E N 0.582 120.838 120.200 0.092 0.000 6.993 30 E HA -0.142 4.208 4.350 0.000 0.000 0.276 30 E C -0.574 176.069 176.600 0.072 0.000 1.113 30 E CA 0.552 57.021 56.400 0.115 0.000 1.400 30 E CB -0.479 29.270 29.700 0.082 0.000 0.936 30 E HN 0.241 nan 8.360 nan 0.000 0.285 31 K N 2.219 122.653 120.400 0.057 0.000 2.095 31 K HA 0.586 4.906 4.320 0.000 0.000 0.252 31 K C 1.027 177.641 176.600 0.023 0.000 0.977 31 K CA 0.340 56.637 56.287 0.017 0.000 0.900 31 K CB 1.148 33.633 32.500 -0.026 0.000 1.060 31 K HN 0.389 nan 8.250 nan 0.000 0.449 32 A N 3.431 126.262 122.820 0.017 0.000 1.844 32 A HA 0.002 4.322 4.320 0.000 0.000 0.214 32 A C 0.531 178.132 177.584 0.029 0.000 1.217 32 A CA 1.576 53.627 52.037 0.024 0.000 0.644 32 A CB -0.485 18.526 19.000 0.018 0.000 0.850 32 A HN 0.629 nan 8.150 nan 0.000 0.456 33 L N -4.023 117.212 121.223 0.020 0.000 2.672 33 L HA 0.400 4.740 4.340 0.000 0.000 0.256 33 L C -0.992 175.888 176.870 0.016 0.000 0.946 33 L CA -0.613 54.248 54.840 0.034 0.000 0.889 33 L CB 0.408 42.500 42.059 0.054 0.000 1.441 33 L HN 0.179 nan 8.230 nan 0.000 0.418 34 T N 1.061 115.631 114.554 0.027 0.000 2.905 34 T HA 0.040 4.390 4.350 0.000 0.000 0.299 34 T C 1.235 175.931 174.700 -0.006 0.000 1.024 34 T CA 0.174 62.280 62.100 0.011 0.000 1.151 34 T CB 1.046 69.944 68.868 0.050 0.000 0.987 34 T HN 0.671 nan 8.240 nan 0.000 0.535 35 E N 1.468 121.659 120.200 -0.015 0.000 2.085 35 E HA 0.116 4.466 4.350 0.000 0.000 0.194 35 E C 0.936 177.528 176.600 -0.013 0.000 0.994 35 E CA 1.396 57.787 56.400 -0.014 0.000 0.801 35 E CB 0.040 29.728 29.700 -0.020 0.000 0.743 35 E HN 0.817 nan 8.360 nan 0.000 0.453 36 A N -1.017 121.798 122.820 -0.007 0.000 2.493 36 A HA 0.665 4.985 4.320 0.000 0.000 0.300 36 A C -1.633 175.946 177.584 -0.008 0.000 1.152 36 A CA -0.612 51.417 52.037 -0.014 0.000 0.643 36 A CB 0.712 19.710 19.000 -0.003 0.000 1.316 36 A HN 0.259 nan 8.150 nan 0.000 0.469 37 L N -3.526 117.681 121.223 -0.027 0.000 2.399 37 L HA 0.446 4.786 4.340 0.000 0.000 0.266 37 L C -2.845 174.000 176.870 -0.043 0.000 1.516 37 L CA -1.266 53.548 54.840 -0.044 0.000 0.715 37 L CB 0.090 42.073 42.059 -0.126 0.000 0.933 37 L HN 0.260 nan 8.230 nan 0.000 0.524 38 P HA -0.112 nan 4.420 nan 0.000 0.269 38 P C 0.454 177.747 177.300 -0.013 0.000 1.153 38 P CA 0.939 64.040 63.100 0.002 0.000 0.754 38 P CB 0.513 32.235 31.700 0.037 0.000 0.758 39 K N 0.182 120.579 120.400 -0.005 0.000 10.611 39 K HA -0.368 3.952 4.320 0.000 0.000 0.501 39 K C 1.131 177.715 176.600 -0.027 0.000 0.444 39 K CA 2.633 58.914 56.287 -0.009 0.000 1.786 39 K CB -2.714 29.789 32.500 0.006 0.000 0.803 39 K HN 0.886 nan 8.250 nan 0.000 1.210 40 T N -3.442 111.090 114.554 -0.036 0.000 0.555 40 T HA -0.208 4.142 4.350 0.000 0.000 0.772 40 T C 1.034 175.711 174.700 -0.038 0.000 0.991 40 T CA 2.017 64.087 62.100 -0.049 0.000 4.066 40 T CB -1.473 67.353 68.868 -0.071 0.000 2.298 40 T HN 1.394 nan 8.240 nan 0.000 0.398 41 G N -0.483 108.292 108.800 -0.042 0.000 4.426 41 G HA2 0.643 4.603 3.960 0.000 0.000 0.182 41 G HA3 0.643 4.603 3.960 0.000 0.000 0.182 41 G C 0.777 175.656 174.900 -0.036 0.000 1.373 41 G CA 1.010 46.090 45.100 -0.034 0.000 0.879 41 G HN 2.483 nan 8.290 nan 0.000 0.294 42 G N -0.304 108.475 108.800 -0.034 0.000 2.566 42 G HA2 0.633 4.593 3.960 0.000 0.000 0.138 42 G HA3 0.633 4.593 3.960 0.000 0.000 0.138 42 G C -0.635 174.247 174.900 -0.030 0.000 1.133 42 G CA 0.964 46.043 45.100 -0.035 0.000 1.037 42 G HN 1.509 nan 8.290 nan 0.000 0.491 43 R N -2.205 118.277 120.500 -0.031 0.000 4.167 43 R HA 0.546 4.886 4.340 0.000 0.000 0.251 43 R C 1.007 177.292 176.300 -0.025 0.000 0.942 43 R CA 0.423 56.507 56.100 -0.026 0.000 0.731 43 R CB -0.859 29.426 30.300 -0.026 0.000 1.870 43 R HN 1.191 nan 8.270 nan 0.000 0.379 44 N N -0.351 118.335 118.700 -0.023 0.000 3.453 44 N HA -0.302 4.438 4.740 0.000 0.000 0.211 44 N C -0.764 174.736 175.510 -0.017 0.000 0.161 44 N CA 2.646 55.684 53.050 -0.019 0.000 3.223 44 N CB -1.042 37.430 38.487 -0.025 0.000 1.140 44 N HN 0.705 nan 8.380 nan 0.000 0.327 45 N N -0.437 118.250 118.700 -0.021 0.000 2.380 45 N HA 0.674 5.414 4.740 0.000 0.000 0.290 45 N C -0.948 174.552 175.510 -0.018 0.000 1.236 45 N CA -0.589 52.449 53.050 -0.020 0.000 0.780 45 N CB 2.293 40.764 38.487 -0.028 0.000 1.438 45 N HN 0.339 nan 8.380 nan 0.000 0.491 46 R N -0.768 119.723 120.500 -0.015 0.000 2.687 46 R HA 0.478 4.818 4.340 0.000 0.000 0.265 46 R C -1.341 174.954 176.300 -0.008 0.000 1.048 46 R CA 0.164 56.257 56.100 -0.011 0.000 0.884 46 R CB 1.455 31.750 30.300 -0.009 0.000 1.258 46 R HN 0.724 nan 8.270 nan 0.000 0.469 47 G N 2.682 111.477 108.800 -0.008 0.000 2.341 47 G HA2 -0.219 3.741 3.960 0.000 0.000 0.278 47 G HA3 -0.219 3.741 3.960 0.000 0.000 0.278 47 G C -0.111 174.784 174.900 -0.007 0.000 1.111 47 G CA 0.553 45.649 45.100 -0.006 0.000 0.982 47 G HN 0.783 nan 8.290 nan 0.000 0.502 48 R N -2.621 117.874 120.500 -0.009 0.000 4.010 48 R HA -0.251 4.089 4.340 0.000 0.000 0.409 48 R C 1.483 177.775 176.300 -0.014 0.000 1.120 48 R CA 2.406 58.500 56.100 -0.011 0.000 1.244 48 R CB -1.641 28.654 30.300 -0.008 0.000 1.799 48 R HN 0.677 nan 8.270 nan 0.000 0.559 49 I N -3.151 117.410 120.570 -0.015 0.000 3.731 49 I HA 0.396 4.566 4.170 0.000 0.000 0.154 49 I C 1.799 177.899 176.117 -0.028 0.000 0.485 49 I CA 0.680 61.969 61.300 -0.020 0.000 2.951 49 I CB -0.311 37.682 38.000 -0.012 0.000 1.410 49 I HN 0.170 nan 8.210 nan 0.000 0.506 50 T N -2.878 111.659 114.554 -0.029 0.000 3.601 50 T HA 0.235 4.585 4.350 0.000 0.000 0.242 50 T C -0.051 174.636 174.700 -0.021 0.000 0.958 50 T CA 0.518 62.596 62.100 -0.037 0.000 1.120 50 T CB 0.260 69.086 68.868 -0.071 0.000 1.154 50 T HN 0.404 nan 8.240 nan 0.000 0.375 51 S N 1.273 116.965 115.700 -0.014 0.000 3.089 51 S HA 0.114 4.584 4.470 0.000 0.000 0.857 51 S C -0.731 173.877 174.600 0.013 0.000 1.012 51 S CA -0.062 58.143 58.200 0.007 0.000 1.286 51 S CB -0.623 62.584 63.200 0.011 0.000 0.913 51 S HN 1.103 nan 8.310 nan 0.000 0.247 52 R N -0.611 119.906 120.500 0.028 0.000 1.430 52 R HA -0.155 4.185 4.340 0.000 0.000 0.404 52 R C -0.631 175.727 176.300 0.096 0.000 1.314 52 R CA 1.111 57.229 56.100 0.030 0.000 1.171 52 R CB -1.138 29.158 30.300 -0.007 0.000 3.410 52 R HN 0.638 nan 8.270 nan 0.000 0.488 53 F N 5.180 125.061 119.950 -0.116 0.000 2.701 53 F HA 0.431 4.958 4.527 0.000 0.000 0.315 53 F C -0.447 175.132 175.800 -0.368 0.000 1.277 53 F CA -0.890 57.036 58.000 -0.122 0.000 1.180 53 F CB 0.525 39.511 39.000 -0.023 0.000 1.273 53 F HN 0.250 nan 8.300 nan 0.000 0.532 54 I N 1.938 122.213 120.570 -0.492 0.000 2.627 54 I HA 0.391 4.561 4.170 0.000 0.000 0.288 54 I C 0.293 176.083 176.117 -0.545 0.000 1.202 54 I CA -0.343 60.307 61.300 -1.082 0.000 1.050 54 I CB 0.953 38.650 38.000 -0.505 0.000 1.264 54 I HN 0.449 nan 8.210 nan 0.000 0.429 55 G N 3.887 112.438 108.800 -0.416 0.000 2.916 55 G HA2 0.309 4.269 3.960 0.000 0.000 0.533 55 G HA3 0.309 4.269 3.960 0.000 0.000 0.533 55 G C 0.220 175.124 174.900 0.007 0.000 1.516 55 G CA 0.200 45.282 45.100 -0.030 0.000 0.944 55 G HN 2.010 nan 8.290 nan 0.000 0.555 56 G N -0.962 107.852 108.800 0.023 0.000 2.720 56 G HA2 0.511 4.471 3.960 0.000 0.000 0.207 56 G HA3 0.511 4.471 3.960 0.000 0.000 0.207 56 G C 1.105 175.999 174.900 -0.010 0.000 1.068 56 G CA 0.699 45.804 45.100 0.008 0.000 1.077 56 G HN 2.228 nan 8.290 nan 0.000 0.597 57 G N 0.164 108.963 108.800 -0.003 0.000 2.711 57 G HA2 0.398 4.358 3.960 0.000 0.000 0.186 57 G HA3 0.398 4.358 3.960 0.000 0.000 0.186 57 G C 0.808 175.713 174.900 0.008 0.000 1.635 57 G CA 1.122 46.212 45.100 -0.018 0.000 1.065 57 G HN 0.726 nan 8.290 nan 0.000 0.545 58 H N -0.235 118.807 119.070 -0.047 0.000 2.343 58 H HA 0.316 4.872 4.556 0.000 0.000 0.322 58 H C 0.450 175.788 175.328 0.017 0.000 1.194 58 H CA 0.103 56.140 56.048 -0.019 0.000 1.780 58 H CB -0.255 29.520 29.762 0.023 0.000 1.521 58 H HN 0.117 nan 8.280 nan 0.000 0.638 59 K N 2.243 122.665 120.400 0.036 0.000 2.441 59 K HA -0.054 4.266 4.320 0.000 0.000 0.273 59 K C 0.385 176.983 176.600 -0.004 0.000 1.090 59 K CA 0.338 56.620 56.287 -0.008 0.000 1.158 59 K CB -0.009 32.520 32.500 0.048 0.000 0.847 59 K HN 0.396 nan 8.250 nan 0.000 0.483 60 R N 3.466 123.967 120.500 0.002 0.000 2.944 60 R HA 0.528 4.868 4.340 0.000 0.000 0.233 60 R C 0.425 176.788 176.300 0.104 0.000 1.346 60 R CA -0.676 55.435 56.100 0.019 0.000 1.082 60 R CB -0.206 30.075 30.300 -0.032 0.000 1.434 60 R HN 0.504 nan 8.270 nan 0.000 0.510 61 L N -1.779 119.475 121.223 0.052 0.000 6.328 61 L HA -0.493 3.847 4.340 0.000 0.000 0.053 61 L C 0.868 177.825 176.870 0.145 0.000 2.032 61 L CA 1.902 56.767 54.840 0.042 0.000 1.701 61 L CB -1.560 40.473 42.059 -0.043 0.000 2.706 61 L HN 0.891 nan 8.230 nan 0.000 1.012 62 Y N -1.929 118.334 120.300 -0.062 0.000 3.035 62 Y HA -0.377 4.173 4.550 0.000 0.000 0.474 62 Y C 2.367 178.196 175.900 -0.118 0.000 1.222 62 Y CA 2.200 60.263 58.100 -0.061 0.000 2.575 62 Y CB -1.155 37.284 38.460 -0.034 0.000 0.874 62 Y HN 0.394 nan 8.280 nan 0.000 0.516 63 R N 0.934 121.433 120.500 -0.000 0.000 2.115 63 R HA -0.045 4.295 4.340 0.000 0.000 0.239 63 R C 0.957 177.033 176.300 -0.373 0.000 1.133 63 R CA 1.864 57.876 56.100 -0.148 0.000 0.935 63 R CB -0.574 29.654 30.300 -0.119 0.000 0.853 63 R HN 0.537 nan 8.270 nan 0.000 0.433 64 I N -0.602 119.782 120.570 -0.310 0.000 9.182 64 I HA -0.294 3.876 4.170 0.000 0.000 0.126 64 I C 0.467 176.309 176.117 -0.458 0.000 1.859 64 I CA 0.145 61.223 61.300 -0.370 0.000 2.053 64 I CB -0.615 37.128 38.000 -0.428 0.000 3.954 64 I HN 0.182 nan 8.210 nan 0.000 0.174 65 I N 0.178 120.515 120.570 -0.388 0.000 3.494 65 I HA 0.354 4.524 4.170 0.000 0.000 0.266 65 I C 0.668 176.501 176.117 -0.474 0.000 1.264 65 I CA 0.338 61.317 61.300 -0.535 0.000 1.230 65 I CB 0.154 37.664 38.000 -0.816 0.000 1.420 65 I HN 0.659 nan 8.210 nan 0.000 0.675 66 D N 0.751 120.839 120.400 -0.520 0.000 3.404 66 D HA 0.161 4.801 4.640 0.000 0.000 0.329 66 D C -0.922 175.305 176.300 -0.122 0.000 1.421 66 D CA -0.386 53.503 54.000 -0.186 0.000 0.742 66 D CB -0.148 40.593 40.800 -0.099 0.000 1.290 66 D HN 0.289 nan 8.370 nan 0.000 0.600 67 F N 1.870 121.853 119.950 0.054 0.000 2.571 67 F HA 0.093 4.620 4.527 0.000 0.000 0.390 67 F C 1.951 177.800 175.800 0.082 0.000 1.043 67 F CA 0.310 58.343 58.000 0.056 0.000 1.164 67 F CB 0.562 39.587 39.000 0.040 0.000 1.049 67 F HN -0.162 nan 8.300 nan 0.000 0.552 68 K N 3.156 123.734 120.400 0.295 0.000 1.996 68 K HA 0.107 4.427 4.320 0.000 0.000 0.216 68 K C 0.250 176.993 176.600 0.238 0.000 1.022 68 K CA 0.509 56.966 56.287 0.283 0.000 1.007 68 K CB 0.051 32.790 32.500 0.399 0.000 0.946 68 K HN 0.285 nan 8.250 nan 0.000 0.447 69 R N 1.489 122.152 120.500 0.272 0.000 2.352 69 R HA 0.217 4.556 4.340 0.000 0.000 0.304 69 R C 0.501 176.764 176.300 -0.061 0.000 1.104 69 R CA -0.245 55.857 56.100 0.002 0.000 0.991 69 R CB 1.324 31.505 30.300 -0.199 0.000 1.140 69 R HN 0.258 nan 8.270 nan 0.000 0.540 70 R N 0.909 121.406 120.500 -0.005 0.000 2.223 70 R HA 0.105 4.445 4.340 0.000 0.000 0.198 70 R C -0.671 175.594 176.300 -0.059 0.000 0.984 70 R CA 0.959 57.048 56.100 -0.019 0.000 1.018 70 R CB 0.567 30.848 30.300 -0.031 0.000 0.945 70 R HN 0.626 nan 8.270 nan 0.000 0.479 71 D N -2.054 118.306 120.400 -0.068 0.000 2.643 71 D HA 0.349 4.989 4.640 0.000 0.000 0.283 71 D C -0.284 175.978 176.300 -0.064 0.000 1.242 71 D CA -0.644 53.318 54.000 -0.063 0.000 0.863 71 D CB 1.805 42.577 40.800 -0.046 0.000 1.382 71 D HN -0.313 nan 8.370 nan 0.000 0.444 72 K N -1.340 119.033 120.400 -0.045 0.000 3.026 72 K HA 0.278 4.598 4.320 0.000 0.000 0.287 72 K C 0.100 176.696 176.600 -0.007 0.000 2.775 72 K CA 0.383 56.659 56.287 -0.018 0.000 1.542 72 K CB -0.376 32.098 32.500 -0.043 0.000 3.003 72 K HN 0.290 nan 8.250 nan 0.000 0.353 73 S N -0.824 114.863 115.700 -0.022 0.000 3.017 73 S HA -0.142 4.328 4.470 0.000 0.000 0.283 73 S C 0.131 174.729 174.600 -0.003 0.000 1.304 73 S CA 1.842 60.033 58.200 -0.016 0.000 1.224 73 S CB -0.994 62.197 63.200 -0.013 0.000 1.480 73 S HN 1.075 nan 8.310 nan 0.000 0.698 74 G N -1.288 107.518 108.800 0.009 0.000 2.141 74 G HA2 0.358 4.318 3.960 0.000 0.000 0.177 74 G HA3 0.358 4.318 3.960 0.000 0.000 0.177 74 G C -0.147 174.777 174.900 0.040 0.000 1.510 74 G CA 0.095 45.204 45.100 0.015 0.000 1.082 74 G HN 1.179 nan 8.290 nan 0.000 0.622 75 V N -0.736 119.208 119.914 0.050 0.000 3.103 75 V HA 0.527 4.647 4.120 0.000 0.000 0.229 75 V C 0.886 176.972 176.094 -0.013 0.000 1.304 75 V CA 0.952 63.310 62.300 0.096 0.000 1.298 75 V CB -0.415 31.586 31.823 0.297 0.000 1.093 75 V HN 1.457 nan 8.190 nan 0.000 0.489 76 N N 0.648 119.291 118.700 -0.095 0.000 2.385 76 N HA -0.090 4.650 4.740 0.000 0.000 0.290 76 N C -0.137 175.176 175.510 -0.329 0.000 1.440 76 N CA 0.274 53.228 53.050 -0.159 0.000 0.633 76 N CB -0.594 37.840 38.487 -0.088 0.000 0.927 76 N HN 1.089 nan 8.380 nan 0.000 0.496 77 A N 3.414 125.946 122.820 -0.481 0.000 3.521 77 A HA 0.750 5.070 4.320 0.000 0.000 0.181 77 A C 0.866 178.276 177.584 -0.291 0.000 1.386 77 A CA 0.597 52.237 52.037 -0.662 0.000 0.873 77 A CB 0.677 18.999 19.000 -1.130 0.000 1.634 77 A HN 0.725 nan 8.150 nan 0.000 0.551 78 K N -2.282 118.010 120.400 -0.180 0.000 2.948 78 K HA 0.279 4.599 4.320 0.000 0.000 0.182 78 K C -0.385 176.225 176.600 0.018 0.000 1.750 78 K CA 0.884 57.117 56.287 -0.090 0.000 1.390 78 K CB -0.550 31.861 32.500 -0.149 0.000 1.986 78 K HN 1.371 nan 8.250 nan 0.000 0.628 79 V N 1.494 121.519 119.914 0.185 0.000 3.553 79 V HA -0.073 4.047 4.120 0.000 0.000 0.508 79 V C 0.536 176.783 176.094 0.255 0.000 0.682 79 V CA 0.798 63.246 62.300 0.248 0.000 2.060 79 V CB -1.173 30.703 31.823 0.087 0.000 2.485 79 V HN 0.947 nan 8.190 nan 0.000 0.510 80 A N 2.771 125.756 122.820 0.275 0.000 1.691 80 A HA 0.909 5.229 4.320 0.000 0.000 0.137 80 A C 0.789 178.439 177.584 0.109 0.000 1.444 80 A CA 1.282 53.437 52.037 0.195 0.000 1.955 80 A CB -0.342 18.835 19.000 0.295 0.000 1.909 80 A HN 2.606 nan 8.150 nan 0.000 1.201 81 A N -0.200 122.676 122.820 0.093 0.000 2.262 81 A HA 0.740 5.060 4.320 0.000 0.000 0.273 81 A C 0.072 177.639 177.584 -0.028 0.000 1.202 81 A CA 0.685 52.731 52.037 0.014 0.000 0.811 81 A CB 0.092 19.084 19.000 -0.012 0.000 1.159 81 A HN 1.499 nan 8.150 nan 0.000 0.505 82 I N -2.498 118.058 120.570 -0.023 0.000 2.961 82 I HA 0.437 4.607 4.170 0.000 0.000 0.303 82 I C -1.958 174.156 176.117 -0.005 0.000 1.505 82 I CA -0.314 60.975 61.300 -0.018 0.000 0.964 82 I CB 1.876 39.885 38.000 0.016 0.000 1.348 82 I HN 0.660 nan 8.210 nan 0.000 0.508 83 E N 4.296 124.491 120.200 -0.010 0.000 2.349 83 E HA 0.199 4.549 4.350 0.000 0.000 0.290 83 E C -1.822 174.713 176.600 -0.108 0.000 0.901 83 E CA -0.467 55.886 56.400 -0.077 0.000 0.800 83 E CB 1.433 31.039 29.700 -0.156 0.000 1.303 83 E HN 0.486 nan 8.360 nan 0.000 0.397 84 Y N 1.965 122.302 120.300 0.062 0.000 2.497 84 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 84 Y C 0.474 176.421 175.900 0.079 0.000 1.199 84 Y CA 0.320 58.461 58.100 0.069 0.000 1.425 84 Y CB 0.732 39.223 38.460 0.053 0.000 1.291 84 Y HN 0.500 nan 8.280 nan 0.000 0.562 85 D N 0.201 120.608 120.400 0.013 0.000 1.948 85 D HA 0.093 4.733 4.640 0.000 0.000 0.376 85 D C -2.593 173.737 176.300 0.050 0.000 1.209 85 D CA 0.423 54.419 54.000 -0.007 0.000 1.207 85 D CB -0.337 40.482 40.800 0.031 0.000 1.980 85 D HN 0.536 nan 8.370 nan 0.000 0.471 86 P HA -0.036 nan 4.420 nan 0.000 0.271 86 P C 0.169 177.484 177.300 0.025 0.000 1.212 86 P CA 0.346 63.453 63.100 0.012 0.000 0.788 86 P CB 0.611 32.298 31.700 -0.022 0.000 0.865 87 N N -0.059 118.649 118.700 0.014 0.000 2.096 87 N HA -0.193 4.547 4.740 0.000 0.000 0.195 87 N C 0.566 176.082 175.510 0.010 0.000 1.017 87 N CA 1.593 54.650 53.050 0.011 0.000 0.870 87 N CB -0.369 38.119 38.487 0.001 0.000 1.024 87 N HN 0.378 nan 8.380 nan 0.000 0.434 88 R N -0.249 120.255 120.500 0.008 0.000 2.486 88 R HA 0.354 4.694 4.340 0.000 0.000 0.286 88 R C -0.395 175.923 176.300 0.030 0.000 0.999 88 R CA -0.335 55.769 56.100 0.007 0.000 0.993 88 R CB 1.137 31.433 30.300 -0.007 0.000 1.084 88 R HN -0.076 nan 8.270 nan 0.000 0.487 89 S N 1.602 117.312 115.700 0.017 0.000 2.457 89 S HA 0.353 4.823 4.470 0.000 0.000 0.294 89 S C 0.285 174.922 174.600 0.060 0.000 1.201 89 S CA 0.252 58.481 58.200 0.048 0.000 1.112 89 S CB 0.668 63.858 63.200 -0.016 0.000 1.018 89 S HN 0.715 nan 8.310 nan 0.000 0.511 90 A N 3.515 126.409 122.820 0.122 0.000 2.654 90 A HA 0.513 4.833 4.320 0.000 0.000 0.203 90 A C 0.424 178.108 177.584 0.167 0.000 1.306 90 A CA -0.088 52.031 52.037 0.135 0.000 1.041 90 A CB 0.000 19.056 19.000 0.094 0.000 1.217 90 A HN 0.713 nan 8.150 nan 0.000 0.510 91 R N -1.705 118.910 120.500 0.192 0.000 3.868 91 R HA -0.168 4.172 4.340 0.000 0.000 0.476 91 R C -0.020 176.370 176.300 0.150 0.000 0.241 91 R CA 1.621 57.836 56.100 0.191 0.000 1.496 91 R CB -1.158 29.235 30.300 0.155 0.000 1.052 91 R HN 0.936 nan 8.270 nan 0.000 0.541 92 I N -0.411 120.239 120.570 0.134 0.000 3.679 92 I HA 0.367 4.537 4.170 0.000 0.000 0.370 92 I C -0.135 176.069 176.117 0.145 0.000 1.123 92 I CA 0.859 62.255 61.300 0.160 0.000 1.034 92 I CB -0.035 38.091 38.000 0.209 0.000 2.718 92 I HN 1.178 nan 8.210 nan 0.000 0.830 93 A N 0.570 123.434 122.820 0.074 0.000 6.215 93 A HA -0.179 4.141 4.320 0.000 0.000 0.239 93 A C 0.132 177.689 177.584 -0.045 0.000 2.274 93 A CA 0.763 52.812 52.037 0.019 0.000 0.700 93 A CB -1.040 17.977 19.000 0.028 0.000 0.946 93 A HN 0.533 nan 8.150 nan 0.000 0.354 94 L N -1.025 120.136 121.223 -0.103 0.000 4.478 94 L HA 0.213 4.553 4.340 0.000 0.000 0.444 94 L C 0.904 177.610 176.870 -0.274 0.000 1.013 94 L CA 1.255 55.964 54.840 -0.218 0.000 1.688 94 L CB -0.763 41.174 42.059 -0.203 0.000 1.834 94 L HN 2.024 nan 8.230 nan 0.000 0.629 95 L N -1.192 119.937 121.223 -0.156 0.000 5.895 95 L HA -0.330 4.010 4.340 0.000 0.000 0.253 95 L C 0.202 176.961 176.870 -0.185 0.000 1.232 95 L CA 1.728 56.535 54.840 -0.055 0.000 1.483 95 L CB -1.292 40.786 42.059 0.033 0.000 2.199 95 L HN 0.397 nan 8.230 nan 0.000 0.895 96 H N -1.977 117.208 119.070 0.191 0.000 5.342 96 H HA 0.300 4.856 4.556 0.000 0.000 0.087 96 H C -0.140 175.368 175.328 0.300 0.000 1.318 96 H CA 0.552 56.694 56.048 0.156 0.000 0.325 96 H CB -0.159 29.637 29.762 0.055 0.000 1.669 96 H HN 0.696 nan 8.280 nan 0.000 0.097 97 Y N -0.608 119.786 120.300 0.157 0.000 2.855 97 Y HA -0.053 4.497 4.550 0.000 0.000 0.414 97 Y C 0.187 176.120 175.900 0.054 0.000 1.503 97 Y CA 0.953 59.093 58.100 0.067 0.000 1.572 97 Y CB -1.119 37.370 38.460 0.047 0.000 1.659 97 Y HN 0.707 nan 8.280 nan 0.000 0.429 98 A N 0.319 123.285 122.820 0.244 0.000 2.392 98 A HA 0.587 4.907 4.320 0.000 0.000 0.289 98 A C -0.689 176.954 177.584 0.100 0.000 1.309 98 A CA 0.177 52.289 52.037 0.125 0.000 0.920 98 A CB -0.010 19.037 19.000 0.078 0.000 1.395 98 A HN 0.642 nan 8.150 nan 0.000 0.511 99 D N -0.187 120.259 120.400 0.076 0.000 2.548 99 D HA 0.387 5.027 4.640 0.000 0.000 0.223 99 D C 1.476 177.786 176.300 0.015 0.000 1.346 99 D CA 1.208 55.235 54.000 0.046 0.000 1.318 99 D CB 0.483 41.314 40.800 0.051 0.000 1.669 99 D HN 0.754 nan 8.370 nan 0.000 0.416 100 G N -0.487 108.311 108.800 -0.004 0.000 3.584 100 G HA2 0.174 4.134 3.960 0.000 0.000 0.152 100 G HA3 0.174 4.134 3.960 0.000 0.000 0.152 100 G C -0.068 174.821 174.900 -0.018 0.000 1.298 100 G CA -0.219 44.874 45.100 -0.011 0.000 0.935 100 G HN 0.052 nan 8.290 nan 0.000 0.516 101 E N 0.145 120.323 120.200 -0.037 0.000 3.099 101 E HA 0.703 5.053 4.350 0.000 0.000 0.259 101 E C 0.626 177.190 176.600 -0.060 0.000 1.274 101 E CA -0.144 56.238 56.400 -0.030 0.000 1.111 101 E CB 1.073 30.765 29.700 -0.012 0.000 1.327 101 E HN 0.134 nan 8.360 nan 0.000 0.652 102 K N -0.595 119.775 120.400 -0.050 0.000 2.524 102 K HA 0.374 4.694 4.320 0.000 0.000 0.210 102 K C -0.911 175.646 176.600 -0.072 0.000 1.340 102 K CA -0.289 55.947 56.287 -0.084 0.000 0.880 102 K CB 0.314 32.758 32.500 -0.093 0.000 1.616 102 K HN 0.197 nan 8.250 nan 0.000 0.457 103 R N 0.289 120.802 120.500 0.021 0.000 1.884 103 R HA -0.155 4.185 4.340 0.000 0.000 0.377 103 R C -0.287 176.065 176.300 0.087 0.000 1.211 103 R CA 0.129 56.290 56.100 0.101 0.000 1.026 103 R CB -2.227 28.126 30.300 0.088 0.000 3.052 103 R HN 0.273 nan 8.270 nan 0.000 0.489 104 Y N 1.932 122.212 120.300 -0.033 0.000 2.265 104 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 104 Y C 1.993 177.892 175.900 -0.001 0.000 1.222 104 Y CA 2.223 60.305 58.100 -0.029 0.000 1.226 104 Y CB 0.071 38.503 38.460 -0.048 0.000 0.968 104 Y HN 0.631 nan 8.280 nan 0.000 0.540 105 I N -1.734 118.924 120.570 0.147 0.000 9.243 105 I HA -0.331 3.839 4.170 0.000 0.000 0.126 105 I C -0.363 175.832 176.117 0.129 0.000 1.860 105 I CA 0.018 61.391 61.300 0.123 0.000 2.054 105 I CB -0.520 37.539 38.000 0.098 0.000 3.964 105 I HN -0.099 nan 8.210 nan 0.000 0.174 106 L N 2.708 124.002 121.223 0.117 0.000 2.492 106 L HA 0.808 5.148 4.340 0.000 0.000 0.263 106 L C 0.368 177.263 176.870 0.042 0.000 1.062 106 L CA -0.292 54.617 54.840 0.115 0.000 0.817 106 L CB 1.064 43.218 42.059 0.158 0.000 1.441 106 L HN 0.844 nan 8.230 nan 0.000 0.493 107 A N 0.459 123.246 122.820 -0.056 0.000 2.530 107 A HA 0.660 4.980 4.320 0.000 0.000 0.279 107 A C -2.397 175.018 177.584 -0.280 0.000 1.109 107 A CA -0.875 51.089 52.037 -0.121 0.000 0.763 107 A CB 1.107 20.067 19.000 -0.066 0.000 1.257 107 A HN 0.461 nan 8.150 nan 0.000 0.424 108 P HA 0.049 nan 4.420 nan 0.000 0.211 108 P C 0.313 177.534 177.300 -0.132 0.000 1.158 108 P CA 0.579 63.584 63.100 -0.158 0.000 0.704 108 P CB 0.299 31.965 31.700 -0.057 0.000 0.618 109 E N -0.852 119.313 120.200 -0.060 0.000 2.239 109 E HA 0.504 4.854 4.350 0.000 0.000 0.261 109 E C -0.061 176.526 176.600 -0.022 0.000 1.016 109 E CA -0.891 55.489 56.400 -0.033 0.000 0.882 109 E CB 0.344 30.038 29.700 -0.011 0.000 1.190 109 E HN 0.249 nan 8.360 nan 0.000 0.415 110 G N 0.985 109.780 108.800 -0.009 0.000 2.544 110 G HA2 0.460 4.420 3.960 0.000 0.000 0.242 110 G HA3 0.460 4.420 3.960 0.000 0.000 0.242 110 G C -1.044 173.858 174.900 0.004 0.000 1.247 110 G CA -0.111 44.989 45.100 -0.000 0.000 0.840 110 G HN 0.296 nan 8.290 nan 0.000 0.578 111 L N 0.104 121.332 121.223 0.008 0.000 2.393 111 L HA 0.472 4.812 4.340 0.000 0.000 0.260 111 L C 1.032 177.911 176.870 0.014 0.000 1.002 111 L CA -0.636 54.210 54.840 0.011 0.000 0.818 111 L CB 2.088 44.154 42.059 0.011 0.000 1.369 111 L HN 0.629 nan 8.230 nan 0.000 0.412 112 T N -0.251 114.311 114.554 0.013 0.000 3.311 112 T HA 0.163 4.513 4.350 0.000 0.000 0.202 112 T C 0.107 174.816 174.700 0.016 0.000 0.880 112 T CA 0.437 62.545 62.100 0.013 0.000 2.029 112 T CB 0.102 68.975 68.868 0.009 0.000 1.693 112 T HN 0.269 nan 8.240 nan 0.000 0.438 113 V N 1.274 121.195 119.914 0.011 0.000 2.383 113 V HA 0.712 4.832 4.120 0.000 0.000 0.261 113 V C 0.498 176.593 176.094 0.000 0.000 0.987 113 V CA -0.052 62.254 62.300 0.009 0.000 0.853 113 V CB 0.222 32.048 31.823 0.005 0.000 1.095 113 V HN 0.912 nan 8.190 nan 0.000 0.461 114 G N 1.184 109.984 108.800 0.001 0.000 3.307 114 G HA2 0.682 4.642 3.960 0.000 0.000 0.147 114 G HA3 0.682 4.642 3.960 0.000 0.000 0.147 114 G C 0.238 175.132 174.900 -0.011 0.000 1.183 114 G CA 0.587 45.681 45.100 -0.008 0.000 1.485 114 G HN 1.561 nan 8.290 nan 0.000 0.726 115 A N -2.129 120.687 122.820 -0.008 0.000 6.359 115 A HA 0.162 4.482 4.320 0.000 0.000 0.256 115 A C 1.028 178.598 177.584 -0.025 0.000 2.122 115 A CA 2.296 54.326 52.037 -0.011 0.000 0.707 115 A CB -1.476 17.523 19.000 -0.002 0.000 1.048 115 A HN 1.881 nan 8.150 nan 0.000 0.373 116 T N -2.728 111.807 114.554 -0.032 0.000 3.661 116 T HA 0.465 4.815 4.350 0.000 0.000 0.243 116 T C 0.388 175.045 174.700 -0.071 0.000 0.931 116 T CA 1.076 63.147 62.100 -0.048 0.000 1.115 116 T CB -0.689 68.157 68.868 -0.036 0.000 1.115 116 T HN 2.482 nan 8.240 nan 0.000 0.378 117 V N 2.490 122.370 119.914 -0.056 0.000 3.576 117 V HA -0.167 3.953 4.120 0.000 0.000 0.511 117 V C 0.510 176.549 176.094 -0.091 0.000 0.682 117 V CA 0.893 63.151 62.300 -0.070 0.000 2.064 117 V CB -0.718 31.046 31.823 -0.098 0.000 2.487 117 V HN 0.845 nan 8.190 nan 0.000 0.511 118 N N 1.125 119.786 118.700 -0.065 0.000 2.072 118 N HA 0.364 5.104 4.740 0.000 0.000 0.246 118 N C 1.063 176.557 175.510 -0.026 0.000 1.215 118 N CA 0.784 53.800 53.050 -0.056 0.000 0.799 118 N CB 0.773 39.238 38.487 -0.037 0.000 1.407 118 N HN 2.137 nan 8.380 nan 0.000 0.489 119 A N 0.242 123.057 122.820 -0.008 0.000 2.829 119 A HA -0.129 4.191 4.320 0.000 0.000 0.267 119 A C 0.448 178.009 177.584 -0.038 0.000 1.370 119 A CA 1.310 53.352 52.037 0.007 0.000 0.900 119 A CB -2.201 16.849 19.000 0.083 0.000 1.044 119 A HN 0.448 nan 8.150 nan 0.000 0.691 120 G N -0.695 108.077 108.800 -0.047 0.000 2.370 120 G HA2 0.569 4.529 3.960 0.000 0.000 0.317 120 G HA3 0.569 4.529 3.960 0.000 0.000 0.317 120 G C -2.479 172.363 174.900 -0.096 0.000 1.162 120 G CA -1.591 43.470 45.100 -0.065 0.000 0.922 120 G HN 0.123 nan 8.290 nan 0.000 0.454 121 P HA -0.048 nan 4.420 nan 0.000 0.249 121 P C -0.310 176.947 177.300 -0.071 0.000 1.140 121 P CA 0.987 63.962 63.100 -0.208 0.000 0.803 121 P CB 0.110 31.717 31.700 -0.155 0.000 0.745 122 E N 1.120 121.295 120.200 -0.041 0.000 7.199 122 E HA -0.164 4.186 4.350 0.000 0.000 0.263 122 E C 0.075 176.687 176.600 0.019 0.000 1.009 122 E CA 1.137 57.580 56.400 0.071 0.000 1.473 122 E CB -1.399 28.373 29.700 0.120 0.000 0.927 122 E HN 0.500 nan 8.360 nan 0.000 0.276 123 A N 2.980 125.810 122.820 0.016 0.000 1.663 123 A HA 0.424 4.744 4.320 0.000 0.000 0.152 123 A C -0.952 176.638 177.584 0.009 0.000 1.634 123 A CA 0.464 52.502 52.037 0.002 0.000 1.780 123 A CB 0.386 19.375 19.000 -0.017 0.000 1.649 123 A HN 0.390 nan 8.150 nan 0.000 1.147 124 E N 0.089 120.294 120.200 0.008 0.000 2.272 124 E HA 0.616 4.966 4.350 0.000 0.000 0.269 124 E C -2.609 174.004 176.600 0.021 0.000 0.877 124 E CA -1.739 54.668 56.400 0.012 0.000 0.755 124 E CB 0.870 30.570 29.700 0.000 0.000 1.192 124 E HN 0.085 nan 8.360 nan 0.000 0.422 125 P HA -0.159 nan 4.420 nan 0.000 0.216 125 P C 0.417 177.733 177.300 0.027 0.000 1.150 125 P CA 1.183 64.301 63.100 0.030 0.000 0.837 125 P CB 0.258 31.973 31.700 0.025 0.000 0.786 126 K N -0.310 120.101 120.400 0.019 0.000 2.353 126 K HA 0.044 4.364 4.320 0.000 0.000 0.191 126 K C 0.746 177.357 176.600 0.018 0.000 1.102 126 K CA 0.493 56.790 56.287 0.016 0.000 1.131 126 K CB -1.236 31.270 32.500 0.009 0.000 1.566 126 K HN -0.008 nan 8.250 nan 0.000 0.490 127 L N -0.411 120.820 121.223 0.013 0.000 2.290 127 L HA 0.575 4.915 4.340 0.000 0.000 0.284 127 L C 0.529 177.408 176.870 0.016 0.000 1.078 127 L CA -0.124 54.727 54.840 0.017 0.000 0.815 127 L CB 0.850 42.917 42.059 0.013 0.000 1.162 127 L HN 0.512 nan 8.230 nan 0.000 0.435 128 G N 1.630 110.447 108.800 0.027 0.000 2.827 128 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 128 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 128 G C -0.546 174.381 174.900 0.044 0.000 1.362 128 G CA -0.496 44.617 45.100 0.023 0.000 0.809 128 G HN 0.498 nan 8.290 nan 0.000 0.522 129 N N -0.745 117.975 118.700 0.033 0.000 3.379 129 N HA 0.272 5.012 4.740 0.000 0.000 0.197 129 N C 0.574 176.096 175.510 0.020 0.000 1.350 129 N CA 0.433 53.520 53.050 0.061 0.000 1.140 129 N CB 0.117 38.661 38.487 0.094 0.000 1.164 129 N HN 0.682 nan 8.380 nan 0.000 0.627 130 A N 1.911 124.684 122.820 -0.080 0.000 2.362 130 A HA 0.624 4.944 4.320 0.000 0.000 0.276 130 A C -0.021 177.418 177.584 -0.241 0.000 1.153 130 A CA -0.061 51.825 52.037 -0.251 0.000 0.813 130 A CB -0.464 18.364 19.000 -0.287 0.000 1.081 130 A HN 0.494 nan 8.150 nan 0.000 0.507 131 L N 0.228 121.279 121.223 -0.286 0.000 2.789 131 L HA 0.563 4.903 4.340 0.000 0.000 0.254 131 L C -3.249 173.429 176.870 -0.319 0.000 0.952 131 L CA -1.826 52.782 54.840 -0.387 0.000 0.942 131 L CB 0.864 42.582 42.059 -0.567 0.000 1.502 131 L HN 0.378 nan 8.230 nan 0.000 0.425 132 P HA 0.152 nan 4.420 nan 0.000 0.272 132 P C -1.175 176.232 177.300 0.179 0.000 1.243 132 P CA -0.271 62.831 63.100 0.003 0.000 0.803 132 P CB 0.375 32.180 31.700 0.175 0.000 0.974 133 L N 2.686 124.074 121.223 0.275 0.000 2.353 133 L HA 0.333 4.673 4.340 0.000 0.000 0.270 133 L C 0.600 177.645 176.870 0.293 0.000 1.003 133 L CA 0.368 55.397 54.840 0.315 0.000 0.862 133 L CB 0.625 42.817 42.059 0.222 0.000 1.221 133 L HN 0.489 nan 8.230 nan 0.000 0.430 134 R N 2.464 123.163 120.500 0.331 0.000 2.170 134 R HA 0.061 4.401 4.340 0.000 0.000 0.153 134 R C -0.272 176.050 176.300 0.037 0.000 0.724 134 R CA -0.042 56.131 56.100 0.121 0.000 1.379 134 R CB -0.027 30.243 30.300 -0.049 0.000 1.439 134 R HN 0.272 nan 8.270 nan 0.000 0.456 135 F N 2.780 122.768 119.950 0.064 0.000 2.677 135 F HA 0.148 4.675 4.527 0.000 0.000 0.358 135 F C 0.905 176.739 175.800 0.056 0.000 1.266 135 F CA -0.089 57.943 58.000 0.054 0.000 1.262 135 F CB 0.279 39.309 39.000 0.050 0.000 1.684 135 F HN -0.264 nan 8.300 nan 0.000 0.671 136 V N 0.225 120.221 119.914 0.137 0.000 2.666 136 V HA 0.300 4.420 4.120 0.000 0.000 0.261 136 V C -2.231 173.901 176.094 0.063 0.000 0.892 136 V CA -1.201 61.163 62.300 0.108 0.000 0.937 136 V CB 0.769 32.654 31.823 0.103 0.000 1.063 136 V HN 0.163 nan 8.190 nan 0.000 0.494 137 P HA -0.007 nan 4.420 nan 0.000 0.215 137 P C 1.558 178.878 177.300 0.033 0.000 1.157 137 P CA 1.945 65.064 63.100 0.033 0.000 0.856 137 P CB 0.375 32.093 31.700 0.030 0.000 0.786 138 V N -5.345 114.594 119.914 0.041 0.000 2.911 138 V HA 0.501 4.621 4.120 0.000 0.000 0.237 138 V C 1.296 177.413 176.094 0.038 0.000 1.156 138 V CA 0.483 62.804 62.300 0.035 0.000 1.180 138 V CB -1.354 30.489 31.823 0.033 0.000 0.932 138 V HN 0.216 nan 8.190 nan 0.000 0.483 139 G N 1.298 110.127 108.800 0.049 0.000 2.326 139 G HA2 0.060 4.020 3.960 0.000 0.000 0.286 139 G HA3 0.060 4.020 3.960 0.000 0.000 0.286 139 G C 0.340 175.266 174.900 0.043 0.000 1.096 139 G CA 0.548 45.679 45.100 0.051 0.000 1.003 139 G HN 1.397 nan 8.290 nan 0.000 0.503 140 A N -0.443 122.404 122.820 0.045 0.000 2.311 140 A HA 0.782 5.102 4.320 0.000 0.000 0.269 140 A C 1.623 179.234 177.584 0.045 0.000 1.514 140 A CA 0.383 52.444 52.037 0.040 0.000 0.827 140 A CB -0.463 18.560 19.000 0.038 0.000 1.358 140 A HN 2.053 nan 8.150 nan 0.000 0.549 141 V N -0.747 119.195 119.914 0.046 0.000 2.625 141 V HA 0.243 4.363 4.120 0.000 0.000 0.305 141 V C 1.171 177.309 176.094 0.073 0.000 1.055 141 V CA 0.475 62.810 62.300 0.059 0.000 1.209 141 V CB -0.968 30.890 31.823 0.058 0.000 0.877 141 V HN 0.990 nan 8.190 nan 0.000 0.489 142 V N 0.803 120.768 119.914 0.085 0.000 2.607 142 V HA 0.233 4.353 4.120 0.000 0.000 0.228 142 V C 1.421 177.612 176.094 0.162 0.000 1.106 142 V CA 0.954 63.310 62.300 0.093 0.000 1.141 142 V CB -1.243 30.616 31.823 0.059 0.000 0.808 142 V HN 1.218 nan 8.190 nan 0.000 0.501 143 H N 1.268 120.346 119.070 0.014 0.000 2.819 143 H HA -0.181 4.375 4.556 0.000 0.000 0.315 143 H C 0.367 175.702 175.328 0.012 0.000 1.242 143 H CA 1.035 57.091 56.048 0.013 0.000 1.157 143 H CB -1.196 28.579 29.762 0.021 0.000 1.451 143 H HN 1.192 nan 8.280 nan 0.000 0.430 144 A N 0.465 123.325 122.820 0.067 0.000 2.353 144 A HA 0.206 4.526 4.320 0.000 0.000 0.211 144 A C 0.738 178.295 177.584 -0.045 0.000 2.295 144 A CA 0.002 52.062 52.037 0.038 0.000 1.379 144 A CB -0.249 18.806 19.000 0.093 0.000 0.809 144 A HN 0.144 nan 8.150 nan 0.000 0.491 145 L N 0.963 122.154 121.223 -0.052 0.000 2.517 145 L HA 0.355 4.695 4.340 0.000 0.000 0.294 145 L C 0.564 177.360 176.870 -0.123 0.000 1.264 145 L CA 0.863 55.655 54.840 -0.081 0.000 0.839 145 L CB -0.003 42.023 42.059 -0.055 0.000 1.098 145 L HN 0.617 nan 8.230 nan 0.000 0.525 146 E N 1.207 121.320 120.200 -0.145 0.000 2.431 146 E HA 0.467 4.817 4.350 0.000 0.000 0.287 146 E C -1.350 175.179 176.600 -0.119 0.000 1.032 146 E CA -0.692 55.617 56.400 -0.151 0.000 0.839 146 E CB 1.104 30.661 29.700 -0.238 0.000 1.218 146 E HN 0.462 nan 8.360 nan 0.000 0.424 147 L N 2.656 123.837 121.223 -0.070 0.000 2.366 147 L HA 0.799 5.139 4.340 0.000 0.000 0.266 147 L C -1.522 175.341 176.870 -0.011 0.000 1.010 147 L CA -0.730 54.090 54.840 -0.034 0.000 0.879 147 L CB 0.940 42.990 42.059 -0.015 0.000 1.228 147 L HN 0.691 nan 8.230 nan 0.000 0.439 148 V N 2.722 122.636 119.914 -0.000 0.000 2.850 148 V HA 0.246 4.366 4.120 0.000 0.000 0.276 148 V C -2.249 173.877 176.094 0.054 0.000 1.467 148 V CA -1.078 61.240 62.300 0.029 0.000 0.926 148 V CB 1.003 32.847 31.823 0.036 0.000 1.131 148 V HN 0.380 nan 8.190 nan 0.000 0.453 149 P HA -0.133 nan 4.420 nan 0.000 0.202 149 P C 1.673 179.039 177.300 0.109 0.000 1.149 149 P CA 2.550 65.700 63.100 0.084 0.000 0.931 149 P CB -0.036 31.704 31.700 0.067 0.000 0.762 150 G N -0.239 108.608 108.800 0.078 0.000 2.440 150 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 150 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 150 G C 1.215 176.184 174.900 0.116 0.000 1.154 150 G CA 0.842 45.986 45.100 0.073 0.000 0.767 150 G HN 0.326 nan 8.290 nan 0.000 0.552 151 K N -0.486 119.977 120.400 0.105 0.000 2.583 151 K HA 0.558 4.878 4.320 0.000 0.000 0.266 151 K C -0.003 176.696 176.600 0.166 0.000 1.037 151 K CA 0.498 56.867 56.287 0.136 0.000 0.996 151 K CB 0.632 33.196 32.500 0.106 0.000 1.307 151 K HN 0.364 nan 8.250 nan 0.000 0.502 152 G N -1.011 107.855 108.800 0.109 0.000 1.843 152 G HA2 0.509 4.469 3.960 0.000 0.000 0.278 152 G HA3 0.509 4.469 3.960 0.000 0.000 0.278 152 G C -0.944 173.909 174.900 -0.078 0.000 1.708 152 G CA 0.046 45.057 45.100 -0.148 0.000 0.918 152 G HN 0.680 nan 8.290 nan 0.000 0.661 153 A N 1.595 124.358 122.820 -0.096 0.000 1.805 153 A HA 0.747 5.067 4.320 0.000 0.000 0.127 153 A C 1.036 178.574 177.584 -0.077 0.000 1.483 153 A CA 1.748 53.752 52.037 -0.055 0.000 2.456 153 A CB -0.407 18.581 19.000 -0.021 0.000 2.518 153 A HN 1.638 nan 8.150 nan 0.000 1.267 154 Q N -0.945 118.816 119.800 -0.064 0.000 1.509 154 Q HA -0.238 4.102 4.340 0.000 0.000 0.310 154 Q C 0.310 176.266 176.000 -0.073 0.000 0.846 154 Q CA 1.582 57.346 55.803 -0.066 0.000 0.908 154 Q CB -1.931 26.763 28.738 -0.074 0.000 3.004 154 Q HN 1.365 nan 8.270 nan 0.000 0.574 155 L N -0.325 120.847 121.223 -0.085 0.000 2.558 155 L HA 0.289 4.629 4.340 0.000 0.000 0.301 155 L C 0.737 177.547 176.870 -0.101 0.000 1.267 155 L CA 0.967 55.742 54.840 -0.107 0.000 0.854 155 L CB -0.097 41.866 42.059 -0.160 0.000 1.103 155 L HN 0.645 nan 8.230 nan 0.000 0.522 156 A N 1.075 123.835 122.820 -0.099 0.000 2.554 156 A HA 0.380 4.700 4.320 0.000 0.000 0.266 156 A C 0.121 177.677 177.584 -0.047 0.000 0.938 156 A CA -0.585 51.415 52.037 -0.061 0.000 1.045 156 A CB 0.192 19.157 19.000 -0.059 0.000 1.198 156 A HN 0.639 nan 8.150 nan 0.000 0.528 157 R N 0.047 120.491 120.500 -0.093 0.000 2.670 157 R HA 0.429 4.769 4.340 0.000 0.000 0.289 157 R C -0.151 176.118 176.300 -0.053 0.000 0.965 157 R CA -0.513 55.553 56.100 -0.058 0.000 0.899 157 R CB 1.327 31.592 30.300 -0.059 0.000 1.173 157 R HN 0.128 nan 8.270 nan 0.000 0.456 158 S N 1.068 116.790 115.700 0.037 0.000 3.864 158 S HA 0.346 4.816 4.470 0.000 0.000 0.202 158 S C -0.546 174.077 174.600 0.038 0.000 1.402 158 S CA -0.252 58.008 58.200 0.101 0.000 1.072 158 S CB -0.665 62.616 63.200 0.134 0.000 1.383 158 S HN 0.580 nan 8.310 nan 0.000 0.458 159 A N 0.863 123.679 122.820 -0.008 0.000 2.414 159 A HA 0.712 5.032 4.320 0.000 0.000 0.286 159 A C 0.883 178.449 177.584 -0.030 0.000 1.073 159 A CA -0.160 51.865 52.037 -0.020 0.000 0.727 159 A CB 0.605 19.586 19.000 -0.032 0.000 1.215 159 A HN 1.277 nan 8.150 nan 0.000 0.430 160 G N 2.373 111.164 108.800 -0.014 0.000 2.889 160 G HA2 -0.027 3.933 3.960 0.000 0.000 0.308 160 G HA3 -0.027 3.933 3.960 0.000 0.000 0.308 160 G C 1.172 176.072 174.900 -0.000 0.000 1.248 160 G CA 1.602 46.694 45.100 -0.013 0.000 0.982 160 G HN 2.984 nan 8.290 nan 0.000 0.571 161 T N -3.055 111.479 114.554 -0.033 0.000 3.580 161 T HA 0.291 4.641 4.350 0.000 0.000 0.402 161 T C 0.207 174.930 174.700 0.037 0.000 0.765 161 T CA 1.854 63.935 62.100 -0.030 0.000 2.064 161 T CB -2.429 66.389 68.868 -0.083 0.000 1.724 161 T HN 2.802 nan 8.240 nan 0.000 0.719 162 S N -1.157 114.554 115.700 0.019 0.000 2.511 162 S HA 0.580 5.050 4.470 0.000 0.000 0.283 162 S C -0.562 174.046 174.600 0.015 0.000 1.078 162 S CA -0.495 57.722 58.200 0.028 0.000 0.994 162 S CB 1.130 64.348 63.200 0.029 0.000 1.171 162 S HN 2.003 nan 8.310 nan 0.000 0.444 163 V N 0.207 120.131 119.914 0.017 0.000 2.656 163 V HA 0.739 4.859 4.120 0.000 0.000 0.307 163 V C -0.455 175.648 176.094 0.014 0.000 1.051 163 V CA -0.645 61.661 62.300 0.010 0.000 0.893 163 V CB 1.898 33.724 31.823 0.004 0.000 0.999 163 V HN 0.933 nan 8.190 nan 0.000 0.426 164 Q N 2.356 122.162 119.800 0.009 0.000 2.261 164 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 164 Q C -0.896 175.108 176.000 0.007 0.000 0.915 164 Q CA -0.233 55.575 55.803 0.010 0.000 0.915 164 Q CB 1.835 30.576 28.738 0.004 0.000 1.204 164 Q HN 0.831 nan 8.270 nan 0.000 0.421 165 V N 4.437 124.358 119.914 0.012 0.000 2.439 165 V HA 0.129 4.249 4.120 0.000 0.000 0.282 165 V C 0.353 176.448 176.094 0.001 0.000 1.039 165 V CA -0.578 61.727 62.300 0.008 0.000 0.913 165 V CB 1.434 33.273 31.823 0.027 0.000 0.983 165 V HN 0.778 nan 8.190 nan 0.000 0.460 166 Q N 2.391 122.183 119.800 -0.014 0.000 2.631 166 Q HA 0.332 4.672 4.340 0.000 0.000 0.184 166 Q C 1.344 177.340 176.000 -0.006 0.000 1.157 166 Q CA 0.911 56.704 55.803 -0.016 0.000 1.241 166 Q CB -0.168 28.551 28.738 -0.031 0.000 1.343 166 Q HN 0.843 nan 8.270 nan 0.000 0.671 167 G N -0.074 108.724 108.800 -0.003 0.000 2.830 167 G HA2 0.098 4.058 3.960 0.000 0.000 0.172 167 G HA3 0.098 4.058 3.960 0.000 0.000 0.172 167 G C -0.689 174.230 174.900 0.033 0.000 1.782 167 G CA 0.354 45.462 45.100 0.013 0.000 0.900 167 G HN 0.364 nan 8.290 nan 0.000 0.389 168 K N 0.230 120.656 120.400 0.044 0.000 2.556 168 K HA 0.138 4.458 4.320 0.000 0.000 0.322 168 K C -0.686 175.968 176.600 0.090 0.000 1.420 168 K CA -0.208 56.136 56.287 0.095 0.000 1.044 168 K CB 0.058 32.629 32.500 0.117 0.000 1.427 168 K HN 0.758 nan 8.250 nan 0.000 0.509 169 E N 0.401 120.651 120.200 0.082 0.000 2.538 169 E HA 0.490 4.840 4.350 0.000 0.000 0.232 169 E C -0.506 176.154 176.600 0.100 0.000 0.830 169 E CA -1.083 55.361 56.400 0.074 0.000 0.916 169 E CB 0.606 30.334 29.700 0.047 0.000 1.567 169 E HN 0.145 nan 8.360 nan 0.000 0.389 170 S N 0.202 115.948 115.700 0.076 0.000 2.589 170 S HA 0.024 4.494 4.470 0.000 0.000 0.265 170 S C 0.039 174.694 174.600 0.092 0.000 1.342 170 S CA 0.346 58.595 58.200 0.082 0.000 1.005 170 S CB -0.005 63.227 63.200 0.054 0.000 0.909 170 S HN 0.762 nan 8.310 nan 0.000 0.555 171 D N -0.742 119.718 120.400 0.100 0.000 2.880 171 D HA -0.222 4.418 4.640 0.000 0.000 0.198 171 D C -0.138 176.271 176.300 0.181 0.000 1.059 171 D CA 1.373 55.431 54.000 0.096 0.000 1.019 171 D CB -1.097 39.733 40.800 0.050 0.000 1.112 171 D HN 0.780 nan 8.370 nan 0.000 0.424 172 Y N -0.652 119.692 120.300 0.073 0.000 2.845 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.144 172 Y C -1.262 174.716 175.900 0.130 0.000 1.742 172 Y CA 0.533 58.690 58.100 0.095 0.000 1.074 172 Y CB -0.776 37.751 38.460 0.111 0.000 1.682 172 Y HN -0.035 nan 8.280 nan 0.000 0.320 173 V N 6.771 126.477 119.914 -0.347 0.000 2.760 173 V HA 0.827 4.947 4.120 0.000 0.000 0.309 173 V C -0.096 175.813 176.094 -0.308 0.000 1.077 173 V CA -0.278 61.844 62.300 -0.296 0.000 0.910 173 V CB 1.868 33.645 31.823 -0.077 0.000 1.008 173 V HN 0.642 nan 8.190 nan 0.000 0.424 174 I N 0.919 121.322 120.570 -0.278 0.000 3.395 174 I HA 0.884 5.054 4.170 0.000 0.000 0.318 174 I C -0.389 175.668 176.117 -0.099 0.000 1.262 174 I CA -1.655 59.543 61.300 -0.169 0.000 0.910 174 I CB 1.444 39.335 38.000 -0.181 0.000 1.329 174 I HN 0.511 nan 8.210 nan 0.000 0.485 175 V N 0.021 119.902 119.914 -0.054 0.000 3.584 175 V HA -0.157 3.963 4.120 0.000 0.000 0.512 175 V C 0.561 176.643 176.094 -0.020 0.000 0.682 175 V CA 0.215 62.498 62.300 -0.028 0.000 2.064 175 V CB -1.218 30.591 31.823 -0.023 0.000 2.486 175 V HN 0.944 nan 8.190 nan 0.000 0.511 176 R N 2.868 123.361 120.500 -0.011 0.000 2.527 176 R HA 0.899 5.239 4.340 0.000 0.000 0.236 176 R C -0.580 175.717 176.300 -0.006 0.000 1.257 176 R CA -0.509 55.587 56.100 -0.006 0.000 1.088 176 R CB 0.400 30.696 30.300 -0.006 0.000 1.396 176 R HN 0.730 nan 8.270 nan 0.000 0.571 177 L N -3.486 117.735 121.223 -0.004 0.000 2.549 177 L HA 0.425 4.765 4.340 0.000 0.000 0.259 177 L C -2.447 174.418 176.870 -0.008 0.000 0.934 177 L CA -1.829 53.006 54.840 -0.008 0.000 0.865 177 L CB 0.872 42.927 42.059 -0.007 0.000 1.352 177 L HN 0.310 nan 8.230 nan 0.000 0.410 178 P HA -0.327 nan 4.420 nan 0.000 0.225 178 P C 0.760 178.054 177.300 -0.010 0.000 0.859 178 P CA 2.626 65.717 63.100 -0.016 0.000 1.075 178 P CB -0.113 31.572 31.700 -0.026 0.000 0.699 179 S N -4.061 111.635 115.700 -0.007 0.000 2.787 179 S HA 0.288 4.758 4.470 0.000 0.000 0.255 179 S C 0.794 175.397 174.600 0.004 0.000 1.051 179 S CA 0.139 58.337 58.200 -0.003 0.000 1.124 179 S CB 1.139 64.336 63.200 -0.004 0.000 1.104 179 S HN 0.331 nan 8.310 nan 0.000 0.623 180 G N 2.321 111.125 108.800 0.007 0.000 3.286 180 G HA2 0.316 4.276 3.960 0.000 0.000 0.303 180 G HA3 0.316 4.276 3.960 0.000 0.000 0.303 180 G C -0.085 174.829 174.900 0.024 0.000 0.974 180 G CA -0.308 44.803 45.100 0.017 0.000 1.635 180 G HN 0.132 nan 8.290 nan 0.000 0.535 181 E N 1.279 121.492 120.200 0.021 0.000 3.048 181 E HA -0.131 4.219 4.350 0.000 0.000 0.280 181 E C 1.042 177.664 176.600 0.036 0.000 0.905 181 E CA 0.292 56.702 56.400 0.017 0.000 0.977 181 E CB 0.601 30.308 29.700 0.012 0.000 0.954 181 E HN 0.324 nan 8.360 nan 0.000 0.500 182 L N 0.526 121.755 121.223 0.009 0.000 4.739 182 L HA -0.317 4.023 4.340 0.000 0.000 0.437 182 L C 1.083 178.021 176.870 0.113 0.000 1.117 182 L CA 1.832 56.681 54.840 0.015 0.000 0.970 182 L CB -1.611 40.406 42.059 -0.071 0.000 1.965 182 L HN 0.684 nan 8.230 nan 0.000 0.872 183 R N 0.398 120.955 120.500 0.094 0.000 3.701 183 R HA 0.355 4.695 4.340 0.000 0.000 0.210 183 R C 0.332 176.670 176.300 0.064 0.000 1.598 183 R CA -0.624 55.536 56.100 0.100 0.000 1.427 183 R CB -0.150 30.192 30.300 0.071 0.000 1.339 183 R HN 0.189 nan 8.270 nan 0.000 0.720 184 R N 1.249 121.792 120.500 0.071 0.000 2.614 184 R HA -0.019 4.321 4.340 0.000 0.000 0.335 184 R C -0.169 176.145 176.300 0.024 0.000 0.859 184 R CA 0.130 56.249 56.100 0.033 0.000 1.123 184 R CB 0.128 30.452 30.300 0.039 0.000 0.887 184 R HN 0.246 nan 8.270 nan 0.000 0.407 185 V N 2.858 122.774 119.914 0.003 0.000 2.617 185 V HA 0.088 4.208 4.120 0.000 0.000 0.298 185 V C 0.446 176.546 176.094 0.010 0.000 1.048 185 V CA -0.862 61.448 62.300 0.016 0.000 0.964 185 V CB 1.293 33.118 31.823 0.004 0.000 1.004 185 V HN 0.698 nan 8.190 nan 0.000 0.466 186 H N 2.056 121.108 119.070 -0.030 0.000 2.679 186 H HA 0.569 5.125 4.556 0.000 0.000 0.369 186 H C -0.115 175.213 175.328 -0.001 0.000 1.178 186 H CA 0.754 56.787 56.048 -0.024 0.000 1.419 186 H CB 1.063 30.839 29.762 0.023 0.000 1.458 186 H HN 0.780 nan 8.280 nan 0.000 0.605 187 S N 2.460 117.754 115.700 -0.677 0.000 2.543 187 S HA 0.308 4.778 4.470 0.000 0.000 0.273 187 S C -1.377 173.112 174.600 -0.185 0.000 1.152 187 S CA -0.638 57.330 58.200 -0.386 0.000 0.910 187 S CB 0.801 63.913 63.200 -0.147 0.000 1.105 187 S HN 0.858 nan 8.310 nan 0.000 0.465 188 E N 3.344 123.484 120.200 -0.100 0.000 3.152 188 E HA 0.376 4.726 4.350 0.000 0.000 0.320 188 E C -0.804 175.837 176.600 0.069 0.000 1.108 188 E CA -0.280 56.141 56.400 0.035 0.000 1.032 188 E CB -0.152 29.572 29.700 0.039 0.000 1.351 188 E HN 0.739 nan 8.360 nan 0.000 0.391 189 C N 0.452 119.809 119.300 0.095 0.000 3.973 189 C HA 0.655 5.115 4.460 0.000 0.000 0.131 189 C C -1.153 174.007 174.990 0.283 0.000 3.088 189 C CA -0.149 58.964 59.018 0.160 0.000 1.591 189 C CB 0.467 28.226 27.740 0.031 0.000 3.354 189 C HN 0.699 nan 8.230 nan 0.000 0.446 190 Y N -0.513 119.802 120.300 0.025 0.000 2.952 190 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 190 Y C -0.619 175.298 175.900 0.028 0.000 1.388 190 Y CA -0.336 57.777 58.100 0.022 0.000 1.097 190 Y CB 0.190 38.651 38.460 0.003 0.000 1.732 190 Y HN 1.208 nan 8.280 nan 0.000 0.431 191 A N -0.220 122.702 122.820 0.171 0.000 4.056 191 A HA 0.557 4.877 4.320 0.000 0.000 0.277 191 A C -0.294 177.412 177.584 0.204 0.000 1.037 191 A CA 0.125 52.198 52.037 0.060 0.000 0.572 191 A CB 0.432 19.444 19.000 0.021 0.000 1.685 191 A HN 1.252 nan 8.150 nan 0.000 0.799 192 T N -0.129 114.508 114.554 0.137 0.000 3.058 192 T HA 0.344 4.694 4.350 0.000 0.000 0.278 192 T C 0.370 175.128 174.700 0.097 0.000 0.974 192 T CA 0.673 62.851 62.100 0.130 0.000 0.893 192 T CB -0.788 68.157 68.868 0.129 0.000 1.138 192 T HN 1.612 nan 8.240 nan 0.000 0.529 193 I N 1.584 122.211 120.570 0.094 0.000 4.719 193 I HA -0.131 4.039 4.170 0.000 0.000 0.126 193 I C -0.189 175.967 176.117 0.066 0.000 1.154 193 I CA 0.795 62.143 61.300 0.081 0.000 2.669 193 I CB -0.709 37.336 38.000 0.075 0.000 1.842 193 I HN 0.440 nan 8.210 nan 0.000 0.327 194 G N 4.482 113.323 108.800 0.068 0.000 2.547 194 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 194 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 194 G C -0.539 174.378 174.900 0.029 0.000 1.471 194 G CA -0.264 44.855 45.100 0.030 0.000 0.798 194 G HN 1.161 nan 8.290 nan 0.000 0.504 195 A N -0.714 122.102 122.820 -0.007 0.000 2.262 195 A HA 0.628 4.948 4.320 0.000 0.000 0.275 195 A C 1.568 179.124 177.584 -0.047 0.000 1.402 195 A CA 0.785 52.825 52.037 0.005 0.000 0.817 195 A CB 0.201 19.200 19.000 -0.002 0.000 1.271 195 A HN 1.763 nan 8.150 nan 0.000 0.520 196 V N -1.326 118.605 119.914 0.028 0.000 3.212 196 V HA 0.474 4.594 4.120 0.000 0.000 0.244 196 V C 0.984 177.086 176.094 0.013 0.000 1.151 196 V CA 1.539 63.893 62.300 0.091 0.000 1.119 196 V CB -0.483 31.474 31.823 0.222 0.000 0.838 196 V HN 2.414 nan 8.190 nan 0.000 0.470 197 G N 1.854 110.659 108.800 0.009 0.000 3.414 197 G HA2 -0.230 3.730 3.960 0.000 0.000 0.504 197 G HA3 -0.230 3.730 3.960 0.000 0.000 0.504 197 G C -0.032 174.896 174.900 0.047 0.000 0.936 197 G CA 0.292 45.400 45.100 0.013 0.000 0.748 197 G HN 0.991 nan 8.290 nan 0.000 0.408 198 N N -0.501 118.218 118.700 0.031 0.000 2.610 198 N HA -0.149 4.591 4.740 0.000 0.000 0.271 198 N C 1.678 177.231 175.510 0.072 0.000 1.146 198 N CA 0.696 53.773 53.050 0.044 0.000 0.711 198 N CB -0.695 37.816 38.487 0.039 0.000 0.883 198 N HN 1.717 nan 8.380 nan 0.000 0.548 199 A N 1.374 124.197 122.820 0.006 0.000 1.837 199 A HA -0.248 4.072 4.320 0.000 0.000 0.216 199 A C 1.938 179.513 177.584 -0.016 0.000 1.210 199 A CA 1.885 53.916 52.037 -0.009 0.000 0.632 199 A CB -0.425 18.537 19.000 -0.063 0.000 0.843 199 A HN 0.693 nan 8.150 nan 0.000 0.448 200 E N 0.301 120.443 120.200 -0.097 0.000 2.187 200 E HA -0.266 4.084 4.350 0.000 0.000 0.199 200 E C 0.358 176.972 176.600 0.023 0.000 1.004 200 E CA 1.268 57.624 56.400 -0.074 0.000 0.813 200 E CB -0.493 29.111 29.700 -0.160 0.000 0.736 200 E HN 0.669 nan 8.360 nan 0.000 0.468 201 H N 0.123 119.175 119.070 -0.029 0.000 3.524 201 H HA 0.056 4.612 4.556 0.000 0.000 0.242 201 H C 0.641 175.978 175.328 0.015 0.000 1.328 201 H CA 1.063 57.116 56.048 0.008 0.000 1.534 201 H CB -0.078 29.696 29.762 0.021 0.000 1.689 201 H HN -0.004 nan 8.280 nan 0.000 0.537 202 K N 1.908 122.189 120.400 -0.199 0.000 2.532 202 K HA 0.099 4.419 4.320 0.000 0.000 0.169 202 K C 0.144 176.664 176.600 -0.134 0.000 1.870 202 K CA 0.129 56.314 56.287 -0.169 0.000 1.217 202 K CB 0.382 32.841 32.500 -0.068 0.000 1.863 202 K HN 0.406 nan 8.250 nan 0.000 0.566 203 N N 0.936 119.579 118.700 -0.095 0.000 2.307 203 N HA 0.134 4.874 4.740 0.000 0.000 0.248 203 N C -0.931 174.566 175.510 -0.022 0.000 1.322 203 N CA -0.170 52.850 53.050 -0.051 0.000 0.861 203 N CB 0.805 39.277 38.487 -0.025 0.000 1.303 203 N HN 0.255 nan 8.380 nan 0.000 0.498 204 I N 1.982 122.530 120.570 -0.035 0.000 2.664 204 I HA -0.027 4.143 4.170 0.000 0.000 0.284 204 I C 0.749 176.900 176.117 0.056 0.000 1.154 204 I CA 0.040 61.365 61.300 0.041 0.000 1.402 204 I CB 0.473 38.540 38.000 0.112 0.000 1.395 204 I HN -0.224 nan 8.210 nan 0.000 0.545 205 V N 8.096 128.067 119.914 0.095 0.000 3.212 205 V HA -0.170 3.950 4.120 0.000 0.000 0.280 205 V C 0.162 176.308 176.094 0.087 0.000 1.369 205 V CA 0.740 63.115 62.300 0.126 0.000 1.428 205 V CB 0.522 32.503 31.823 0.262 0.000 0.980 205 V HN 0.640 nan 8.190 nan 0.000 0.527 206 L N 4.279 125.514 121.223 0.020 0.000 2.286 206 L HA 0.703 5.043 4.340 0.000 0.000 0.265 206 L C 1.141 177.888 176.870 -0.206 0.000 1.012 206 L CA 0.803 55.612 54.840 -0.051 0.000 0.818 206 L CB 1.168 43.197 42.059 -0.050 0.000 1.337 206 L HN 0.678 nan 8.230 nan 0.000 0.438 207 G N 0.200 108.878 108.800 -0.203 0.000 2.813 207 G HA2 -0.029 3.931 3.960 0.000 0.000 0.208 207 G HA3 -0.029 3.931 3.960 0.000 0.000 0.208 207 G C 0.486 175.156 174.900 -0.384 0.000 1.395 207 G CA 0.892 45.798 45.100 -0.323 0.000 0.849 207 G HN 0.690 nan 8.290 nan 0.000 0.617 208 K N -1.142 119.122 120.400 -0.226 0.000 2.096 208 K HA 0.779 5.099 4.320 0.000 0.000 0.263 208 K C -0.785 175.741 176.600 -0.123 0.000 1.013 208 K CA -0.311 55.867 56.287 -0.182 0.000 1.218 208 K CB 1.099 33.518 32.500 -0.135 0.000 1.961 208 K HN 0.392 nan 8.250 nan 0.000 0.851 209 A N -0.505 122.260 122.820 -0.093 0.000 2.335 209 A HA 0.655 4.975 4.320 0.000 0.000 0.304 209 A C -0.068 177.477 177.584 -0.064 0.000 1.118 209 A CA -0.241 51.757 52.037 -0.064 0.000 0.757 209 A CB 0.870 19.838 19.000 -0.054 0.000 1.188 209 A HN 1.095 nan 8.150 nan 0.000 0.460 210 G N 0.918 109.688 108.800 -0.050 0.000 2.325 210 G HA2 0.213 4.173 3.960 0.000 0.000 0.214 210 G HA3 0.213 4.173 3.960 0.000 0.000 0.214 210 G C -0.271 174.583 174.900 -0.077 0.000 1.087 210 G CA 0.009 45.062 45.100 -0.078 0.000 0.811 210 G HN 1.286 nan 8.290 nan 0.000 0.486 211 R N -0.282 120.200 120.500 -0.030 0.000 2.485 211 R HA 0.463 4.803 4.340 0.000 0.000 0.250 211 R C 0.502 176.813 176.300 0.019 0.000 0.688 211 R CA 1.017 57.106 56.100 -0.018 0.000 0.904 211 R CB -0.452 29.827 30.300 -0.034 0.000 1.367 211 R HN 0.626 nan 8.270 nan 0.000 0.585 212 S N -1.049 114.683 115.700 0.054 0.000 4.199 212 S HA 0.044 4.514 4.470 0.000 0.000 0.180 212 S C -0.833 173.834 174.600 0.112 0.000 1.034 212 S CA 0.047 58.289 58.200 0.069 0.000 1.276 212 S CB -0.139 63.082 63.200 0.035 0.000 1.471 212 S HN 0.346 nan 8.310 nan 0.000 0.439 213 R N 1.656 122.225 120.500 0.115 0.000 3.688 213 R HA 0.386 4.726 4.340 0.000 0.000 0.194 213 R C 0.478 176.954 176.300 0.293 0.000 1.677 213 R CA 0.045 56.234 56.100 0.149 0.000 1.351 213 R CB -0.493 29.868 30.300 0.102 0.000 1.338 213 R HN 0.591 nan 8.270 nan 0.000 0.731 214 W N 1.276 122.591 121.300 0.026 0.000 1.218 214 W HA -0.114 4.546 4.660 0.000 0.000 0.138 214 W C -1.195 175.352 176.519 0.047 0.000 0.595 214 W CA -0.290 57.074 57.345 0.032 0.000 0.571 214 W CB -0.346 29.116 29.460 0.003 0.000 0.552 214 W HN 0.289 nan 8.180 nan 0.000 0.479 215 L N 3.131 124.564 121.223 0.350 0.000 2.803 215 L HA 0.480 4.820 4.340 0.000 0.000 0.241 215 L C 1.388 178.348 176.870 0.150 0.000 1.404 215 L CA 2.150 57.128 54.840 0.230 0.000 1.211 215 L CB -0.458 41.693 42.059 0.153 0.000 1.585 215 L HN 0.371 nan 8.230 nan 0.000 0.430 216 G N -1.599 107.284 108.800 0.139 0.000 3.330 216 G HA2 -0.151 3.809 3.960 0.000 0.000 0.197 216 G HA3 -0.151 3.809 3.960 0.000 0.000 0.197 216 G C 0.534 175.471 174.900 0.060 0.000 1.284 216 G CA -0.559 44.592 45.100 0.085 0.000 0.921 216 G HN 0.313 nan 8.290 nan 0.000 0.466 217 R N -0.355 120.187 120.500 0.071 0.000 3.228 217 R HA 0.898 5.238 4.340 0.000 0.000 0.229 217 R C -0.708 175.642 176.300 0.084 0.000 1.583 217 R CA -0.527 55.608 56.100 0.058 0.000 1.035 217 R CB 0.592 30.922 30.300 0.050 0.000 1.696 217 R HN 0.113 nan 8.270 nan 0.000 0.523 218 K N 0.487 120.958 120.400 0.119 0.000 2.498 218 K HA 0.358 4.678 4.320 0.000 0.000 0.254 218 K C -2.646 174.115 176.600 0.268 0.000 0.933 218 K CA -2.209 54.187 56.287 0.181 0.000 0.806 218 K CB 1.883 34.509 32.500 0.209 0.000 1.301 218 K HN 0.229 nan 8.250 nan 0.000 0.432 219 P HA -0.110 nan 4.420 nan 0.000 0.169 219 P C -1.215 175.760 177.300 -0.542 0.000 0.959 219 P CA 0.935 63.931 63.100 -0.173 0.000 1.293 219 P CB -0.449 31.168 31.700 -0.140 0.000 1.566 220 H N 1.076 120.095 119.070 -0.084 0.000 2.717 220 H HA 0.669 5.225 4.556 0.000 0.000 0.366 220 H C -0.044 175.225 175.328 -0.100 0.000 1.132 220 H CA -0.623 55.348 56.048 -0.129 0.000 1.180 220 H CB 1.838 31.494 29.762 -0.176 0.000 1.678 220 H HN -0.031 nan 8.280 nan 0.000 0.537 221 Q N 2.324 122.111 119.800 -0.021 0.000 4.018 221 Q HA 0.194 4.534 4.340 0.000 0.000 0.141 221 Q C -1.304 174.655 176.000 -0.068 0.000 0.839 221 Q CA -0.331 55.450 55.803 -0.037 0.000 0.928 221 Q CB 0.109 28.824 28.738 -0.038 0.000 1.522 221 Q HN 0.617 nan 8.270 nan 0.000 0.507 222 R N 0.049 120.504 120.500 -0.076 0.000 3.415 222 R HA 0.999 5.339 4.340 0.000 0.000 0.229 222 R C -0.107 176.121 176.300 -0.120 0.000 1.651 222 R CA -0.495 55.541 56.100 -0.105 0.000 0.998 222 R CB 0.291 30.515 30.300 -0.126 0.000 1.805 222 R HN 0.628 nan 8.270 nan 0.000 0.534 223 G N -0.523 108.177 108.800 -0.166 0.000 2.316 223 G HA2 0.189 4.149 3.960 0.000 0.000 0.468 223 G HA3 0.189 4.149 3.960 0.000 0.000 0.468 223 G C -0.803 173.886 174.900 -0.352 0.000 1.523 223 G CA -0.058 44.907 45.100 -0.225 0.000 0.972 223 G HN 0.858 nan 8.290 nan 0.000 0.667 224 S N -1.081 114.204 115.700 -0.691 0.000 3.432 224 S HA 0.164 4.634 4.470 0.000 0.000 0.521 224 S C 1.709 175.979 174.600 -0.551 0.000 0.696 224 S CA 1.179 58.730 58.200 -1.082 0.000 1.382 224 S CB -1.044 61.897 63.200 -0.431 0.000 0.981 224 S HN 2.525 nan 8.310 nan 0.000 0.813 225 A N 6.361 128.888 122.820 -0.488 0.000 2.067 225 A HA 0.148 4.468 4.320 0.000 0.000 0.219 225 A C 1.563 179.137 177.584 -0.017 0.000 1.158 225 A CA 1.533 53.435 52.037 -0.225 0.000 0.661 225 A CB -0.381 18.338 19.000 -0.467 0.000 0.801 225 A HN 2.101 nan 8.150 nan 0.000 0.452 226 M N -0.859 118.819 119.600 0.130 0.000 2.297 226 M HA -0.217 4.263 4.480 0.000 0.000 0.200 226 M C -0.759 175.609 176.300 0.113 0.000 0.414 226 M CA 1.217 56.588 55.300 0.119 0.000 0.449 226 M CB -1.886 30.739 32.600 0.042 0.000 1.436 226 M HN 0.629 nan 8.290 nan 0.000 0.912 227 N N 0.509 119.314 118.700 0.175 0.000 2.291 227 N HA 0.247 4.987 4.740 0.000 0.000 0.244 227 N C -2.391 173.199 175.510 0.132 0.000 1.216 227 N CA -1.133 52.009 53.050 0.154 0.000 0.879 227 N CB 0.447 39.055 38.487 0.202 0.000 1.167 227 N HN 0.305 nan 8.380 nan 0.000 0.515 228 P HA -0.213 nan 4.420 nan 0.000 0.169 228 P C -0.135 177.199 177.300 0.056 0.000 0.878 228 P CA 0.824 63.962 63.100 0.064 0.000 0.999 228 P CB 0.143 31.873 31.700 0.049 0.000 1.234 229 V N 0.786 120.726 119.914 0.043 0.000 4.573 229 V HA -0.046 4.074 4.120 0.000 0.000 0.157 229 V C 0.505 176.594 176.094 -0.008 0.000 1.413 229 V CA 1.113 63.429 62.300 0.027 0.000 0.833 229 V CB 0.084 31.936 31.823 0.048 0.000 0.926 229 V HN 0.543 nan 8.190 nan 0.000 0.613 230 D N -2.131 118.247 120.400 -0.036 0.000 2.475 230 D HA 0.145 4.785 4.640 0.000 0.000 0.306 230 D C 0.161 176.287 176.300 -0.291 0.000 1.304 230 D CA 0.067 53.980 54.000 -0.145 0.000 0.862 230 D CB -0.070 40.627 40.800 -0.172 0.000 1.306 230 D HN 0.503 nan 8.370 nan 0.000 0.494 231 H N 1.081 120.137 119.070 -0.024 0.000 2.736 231 H HA 0.324 4.880 4.556 0.000 0.000 0.271 231 H C -1.999 173.230 175.328 -0.165 0.000 1.184 231 H CA -1.227 54.756 56.048 -0.109 0.000 1.378 231 H CB 2.188 32.034 29.762 0.139 0.000 1.428 231 H HN -0.063 nan 8.280 nan 0.000 0.500 232 P HA -0.117 nan 4.420 nan 0.000 0.215 232 P C 0.040 177.330 177.300 -0.017 0.000 1.157 232 P CA 0.930 63.970 63.100 -0.100 0.000 0.859 232 P CB -0.058 31.574 31.700 -0.112 0.000 0.786 233 H N 0.287 119.407 119.070 0.084 0.000 3.426 233 H HA 0.394 4.950 4.556 0.000 0.000 0.218 233 H C 0.711 176.063 175.328 0.039 0.000 0.938 233 H CA -0.260 55.821 56.048 0.054 0.000 1.380 233 H CB -1.760 28.031 29.762 0.048 0.000 1.571 233 H HN 0.250 nan 8.280 nan 0.000 0.524 234 G N 0.873 109.774 108.800 0.168 0.000 2.486 234 G HA2 0.455 4.415 3.960 0.000 0.000 0.220 234 G HA3 0.455 4.415 3.960 0.000 0.000 0.220 234 G C -0.028 174.916 174.900 0.073 0.000 1.313 234 G CA -0.414 44.750 45.100 0.106 0.000 1.187 234 G HN 1.317 nan 8.290 nan 0.000 0.599 235 G N -0.313 108.519 108.800 0.053 0.000 3.937 235 G HA2 0.684 4.644 3.960 0.000 0.000 0.232 235 G HA3 0.684 4.644 3.960 0.000 0.000 0.232 235 G C 0.306 175.225 174.900 0.031 0.000 3.605 235 G CA 0.970 46.094 45.100 0.039 0.000 0.702 235 G HN 1.800 nan 8.290 nan 0.000 0.296 236 G N -0.729 108.088 108.800 0.028 0.000 2.766 236 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 236 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 236 G C 0.443 175.354 174.900 0.018 0.000 1.408 236 G CA -0.428 44.685 45.100 0.022 0.000 0.852 236 G HN -0.041 nan 8.290 nan 0.000 0.487 237 E N -0.414 119.794 120.200 0.014 0.000 2.265 237 E HA 0.039 4.389 4.350 0.000 0.000 0.196 237 E C 1.548 178.154 176.600 0.010 0.000 0.996 237 E CA 1.342 57.748 56.400 0.011 0.000 0.832 237 E CB 0.317 30.023 29.700 0.010 0.000 0.756 237 E HN 1.036 nan 8.360 nan 0.000 0.491 238 G N 0.628 109.436 108.800 0.012 0.000 4.251 238 G HA2 -0.068 3.892 3.960 0.000 0.000 0.221 238 G HA3 -0.068 3.892 3.960 0.000 0.000 0.221 238 G C 0.056 174.962 174.900 0.011 0.000 0.836 238 G CA -0.427 44.679 45.100 0.010 0.000 1.033 238 G HN 0.157 nan 8.290 nan 0.000 0.759 239 R N -0.728 119.781 120.500 0.014 0.000 3.055 239 R HA 0.918 5.258 4.340 0.000 0.000 0.231 239 R C 0.651 176.965 176.300 0.023 0.000 1.443 239 R CA -0.077 56.033 56.100 0.016 0.000 1.063 239 R CB 0.038 30.347 30.300 0.015 0.000 1.514 239 R HN -0.086 nan 8.270 nan 0.000 0.510 240 T N -1.508 113.062 114.554 0.025 0.000 2.980 240 T HA 0.312 4.662 4.350 0.000 0.000 0.252 240 T C 0.876 175.595 174.700 0.033 0.000 0.962 240 T CA 0.169 62.290 62.100 0.035 0.000 0.932 240 T CB 0.360 69.252 68.868 0.040 0.000 1.188 240 T HN 0.845 nan 8.240 nan 0.000 0.500 241 G N 2.325 111.140 108.800 0.025 0.000 2.611 241 G HA2 -0.073 3.887 3.960 0.000 0.000 0.301 241 G HA3 -0.073 3.887 3.960 0.000 0.000 0.301 241 G C 0.335 175.249 174.900 0.024 0.000 1.233 241 G CA -0.026 45.087 45.100 0.022 0.000 0.993 241 G HN 0.963 nan 8.290 nan 0.000 0.553 242 A N -0.669 122.165 122.820 0.023 0.000 2.246 242 A HA 0.883 5.203 4.320 0.000 0.000 0.291 242 A C 1.154 178.755 177.584 0.029 0.000 1.103 242 A CA 0.992 53.043 52.037 0.024 0.000 0.844 242 A CB 0.762 19.773 19.000 0.019 0.000 1.136 242 A HN 2.888 nan 8.150 nan 0.000 0.500 243 G N 0.330 109.147 108.800 0.029 0.000 2.491 243 G HA2 0.019 3.979 3.960 0.000 0.000 0.508 243 G HA3 0.019 3.979 3.960 0.000 0.000 0.508 243 G C -0.206 174.719 174.900 0.042 0.000 1.143 243 G CA -0.742 44.377 45.100 0.033 0.000 1.277 243 G HN 0.661 nan 8.290 nan 0.000 0.599 244 R N 0.563 121.086 120.500 0.039 0.000 3.385 244 R HA 0.199 4.539 4.340 0.000 0.000 0.236 244 R C 0.779 177.114 176.300 0.058 0.000 1.663 244 R CA -0.083 56.045 56.100 0.045 0.000 1.444 244 R CB -0.204 30.119 30.300 0.038 0.000 1.218 244 R HN 0.392 nan 8.270 nan 0.000 0.575 245 V N 2.945 122.896 119.914 0.062 0.000 2.539 245 V HA 0.172 4.292 4.120 0.000 0.000 0.292 245 V C -1.020 175.141 176.094 0.112 0.000 1.045 245 V CA -1.207 61.137 62.300 0.073 0.000 0.945 245 V CB 1.959 33.803 31.823 0.035 0.000 0.993 245 V HN 0.159 nan 8.190 nan 0.000 0.464 246 P HA 0.233 nan 4.420 nan 0.000 0.208 246 P C -0.298 177.140 177.300 0.230 0.000 1.131 246 P CA 0.403 63.599 63.100 0.160 0.000 0.906 246 P CB 1.371 33.140 31.700 0.115 0.000 0.764 247 V N -0.316 119.706 119.914 0.181 0.000 2.809 247 V HA 0.131 4.251 4.120 0.000 0.000 0.290 247 V C -0.662 175.534 176.094 0.171 0.000 1.305 247 V CA -0.324 62.092 62.300 0.195 0.000 0.939 247 V CB 1.131 33.097 31.823 0.237 0.000 1.081 247 V HN 0.220 nan 8.190 nan 0.000 0.439 248 T N 6.092 120.655 114.554 0.015 0.000 3.803 248 T HA -0.099 4.251 4.350 0.000 0.000 0.376 248 T C -1.984 172.798 174.700 0.137 0.000 0.761 248 T CA 0.539 62.664 62.100 0.042 0.000 1.962 248 T CB -1.313 67.630 68.868 0.125 0.000 1.780 248 T HN 0.714 nan 8.240 nan 0.000 0.771 249 P HA -0.169 nan 4.420 nan 0.000 0.015 249 P C 0.138 177.540 177.300 0.170 0.000 0.492 249 P CA 0.833 63.992 63.100 0.099 0.000 1.035 249 P CB -0.480 31.238 31.700 0.029 0.000 1.906 250 W N 1.767 123.067 121.300 -0.001 0.000 3.005 250 W HA 0.357 5.017 4.660 0.000 0.000 0.374 250 W C 0.714 177.241 176.519 0.014 0.000 1.076 250 W CA 1.000 58.350 57.345 0.008 0.000 1.794 250 W CB 0.467 29.939 29.460 0.022 0.000 1.113 250 W HN 0.462 nan 8.180 nan 0.000 0.584 251 G N 3.785 112.726 108.800 0.234 0.000 2.434 251 G HA2 -0.318 3.642 3.960 0.000 0.000 0.224 251 G HA3 -0.318 3.642 3.960 0.000 0.000 0.224 251 G C 0.927 175.924 174.900 0.161 0.000 0.807 251 G CA 0.240 45.434 45.100 0.156 0.000 1.113 251 G HN 0.085 nan 8.290 nan 0.000 0.327 252 K N 0.984 121.457 120.400 0.121 0.000 2.074 252 K HA -0.054 4.266 4.320 0.000 0.000 0.209 252 K C -0.290 176.354 176.600 0.073 0.000 1.048 252 K CA 1.815 58.155 56.287 0.088 0.000 0.926 252 K CB -1.045 31.497 32.500 0.070 0.000 0.713 252 K HN 0.577 nan 8.250 nan 0.000 0.444 253 P HA 0.059 nan 4.420 nan 0.000 0.275 253 P C 0.898 178.233 177.300 0.058 0.000 1.270 253 P CA 0.064 63.196 63.100 0.053 0.000 0.791 253 P CB 0.262 31.988 31.700 0.044 0.000 1.089 254 T N -0.207 114.375 114.554 0.046 0.000 2.469 254 T HA -0.262 4.088 4.350 0.000 0.000 0.254 254 T C 0.825 175.555 174.700 0.050 0.000 1.214 254 T CA 2.069 64.196 62.100 0.044 0.000 1.202 254 T CB -0.719 68.169 68.868 0.033 0.000 0.864 254 T HN 0.420 nan 8.240 nan 0.000 0.408 255 K N -0.081 120.343 120.400 0.040 0.000 3.495 255 K HA -0.141 4.179 4.320 0.000 0.000 0.315 255 K C 0.742 177.358 176.600 0.026 0.000 1.301 255 K CA 1.071 57.378 56.287 0.033 0.000 0.985 255 K CB -1.909 30.618 32.500 0.044 0.000 1.244 255 K HN 0.952 nan 8.250 nan 0.000 0.433 256 G N -1.236 107.581 108.800 0.028 0.000 2.633 256 G HA2 -0.167 3.793 3.960 0.000 0.000 0.263 256 G HA3 -0.167 3.793 3.960 0.000 0.000 0.263 256 G C 0.279 175.194 174.900 0.025 0.000 1.310 256 G CA 0.262 45.376 45.100 0.022 0.000 0.914 256 G HN 0.527 nan 8.290 nan 0.000 0.569 257 L N -2.606 118.626 121.223 0.016 0.000 2.225 257 L HA 0.326 4.666 4.340 0.000 0.000 0.274 257 L C -0.284 176.590 176.870 0.006 0.000 0.571 257 L CA -0.687 54.162 54.840 0.014 0.000 1.210 257 L CB -0.041 42.036 42.059 0.030 0.000 1.661 257 L HN 0.658 nan 8.230 nan 0.000 0.348 258 K N 1.534 121.940 120.400 0.009 0.000 2.527 258 K HA 0.327 4.647 4.320 0.000 0.000 0.278 258 K C -0.702 175.898 176.600 -0.000 0.000 0.981 258 K CA 0.734 57.023 56.287 0.004 0.000 1.009 258 K CB 0.377 32.882 32.500 0.009 0.000 0.895 258 K HN 0.621 nan 8.250 nan 0.000 0.493 259 T N 0.770 115.321 114.554 -0.005 0.000 2.646 259 T HA 0.300 4.650 4.350 0.000 0.000 0.297 259 T C 0.185 174.878 174.700 -0.012 0.000 1.363 259 T CA -0.992 61.102 62.100 -0.010 0.000 1.056 259 T CB 1.153 70.013 68.868 -0.014 0.000 1.779 259 T HN 0.600 nan 8.240 nan 0.000 0.459 260 R N 0.482 120.972 120.500 -0.016 0.000 3.950 260 R HA -0.195 4.145 4.340 0.000 0.000 0.351 260 R C 0.348 176.640 176.300 -0.013 0.000 0.245 260 R CA 2.069 58.159 56.100 -0.016 0.000 1.155 260 R CB -1.421 28.870 30.300 -0.014 0.000 0.980 260 R HN 1.011 nan 8.270 nan 0.000 0.569 261 R N 0.269 120.764 120.500 -0.009 0.000 3.683 261 R HA -0.147 4.193 4.340 0.000 0.000 0.557 261 R C -0.938 175.359 176.300 -0.004 0.000 0.304 261 R CA 1.973 58.070 56.100 -0.005 0.000 1.724 261 R CB -0.328 29.971 30.300 -0.002 0.000 1.069 261 R HN 0.528 nan 8.270 nan 0.000 0.564 262 K N 2.756 123.157 120.400 0.000 0.000 2.218 262 K HA 0.373 4.693 4.320 0.000 0.000 0.276 262 K C 0.339 176.943 176.600 0.007 0.000 1.022 262 K CA 0.060 56.348 56.287 0.002 0.000 0.946 262 K CB 0.938 33.443 32.500 0.008 0.000 1.000 262 K HN 0.668 nan 8.250 nan 0.000 0.468 263 R N 1.540 122.043 120.500 0.005 0.000 3.853 263 R HA -0.259 4.081 4.340 0.000 0.000 0.500 263 R C -1.134 175.168 176.300 0.003 0.000 0.241 263 R CA 1.067 57.175 56.100 0.013 0.000 1.562 263 R CB -0.258 30.060 30.300 0.030 0.000 1.072 263 R HN 0.907 nan 8.270 nan 0.000 0.532 264 K N -0.919 119.483 120.400 0.003 0.000 3.077 264 K HA -0.221 4.099 4.320 0.000 0.000 0.264 264 K C -0.049 176.539 176.600 -0.021 0.000 1.008 264 K CA 1.479 57.761 56.287 -0.009 0.000 0.740 264 K CB -1.530 30.967 32.500 -0.006 0.000 1.273 264 K HN 0.796 nan 8.250 nan 0.000 0.477 265 T N -5.054 109.487 114.554 -0.022 0.000 3.326 265 T HA 0.213 4.563 4.350 0.000 0.000 0.302 265 T C 0.396 175.078 174.700 -0.031 0.000 0.908 265 T CA 0.118 62.202 62.100 -0.028 0.000 0.933 265 T CB 1.043 69.897 68.868 -0.023 0.000 1.194 265 T HN 0.097 nan 8.240 nan 0.000 0.585 266 S N 0.796 116.480 115.700 -0.027 0.000 2.923 266 S HA 0.169 4.639 4.470 0.000 0.000 0.193 266 S C -1.361 173.235 174.600 -0.006 0.000 0.775 266 S CA -0.190 57.997 58.200 -0.022 0.000 1.205 266 S CB 0.066 63.256 63.200 -0.018 0.000 1.330 266 S HN 0.292 nan 8.310 nan 0.000 0.555 267 D N 1.530 121.924 120.400 -0.011 0.000 2.938 267 D HA 0.379 5.019 4.640 0.000 0.000 0.369 267 D C 0.530 176.826 176.300 -0.007 0.000 1.301 267 D CA -0.220 53.786 54.000 0.010 0.000 0.805 267 D CB 0.301 41.114 40.800 0.022 0.000 1.161 267 D HN 0.207 nan 8.370 nan 0.000 0.474 268 R N -0.361 120.101 120.500 -0.062 0.000 3.038 268 R HA 0.401 4.741 4.340 0.000 0.000 0.263 268 R C 0.091 176.368 176.300 -0.038 0.000 1.208 268 R CA -0.087 55.910 56.100 -0.173 0.000 1.116 268 R CB -0.070 29.960 30.300 -0.451 0.000 1.045 268 R HN 0.092 nan 8.270 nan 0.000 0.549 269 F N 0.274 120.224 119.950 0.000 0.000 2.259 269 F HA -0.134 4.393 4.527 0.000 0.000 0.309 269 F C 0.682 176.482 175.800 -0.000 0.000 1.079 269 F CA 0.323 58.323 58.000 -0.000 0.000 1.099 269 F CB -0.815 38.184 39.000 -0.002 0.000 1.521 269 F HN 0.470 nan 8.300 nan 0.000 0.783 270 I N -1.248 119.410 120.570 0.147 0.000 4.442 270 I HA 0.270 4.440 4.170 0.000 0.000 0.331 270 I C 0.273 176.434 176.117 0.072 0.000 1.364 270 I CA -0.045 61.308 61.300 0.089 0.000 1.207 270 I CB -0.720 37.309 38.000 0.049 0.000 1.298 270 I HN -0.038 nan 8.210 nan 0.000 0.463 271 V N 3.717 123.685 119.914 0.089 0.000 2.720 271 V HA 0.082 4.202 4.120 0.000 0.000 0.307 271 V C 1.075 177.199 176.094 0.050 0.000 1.071 271 V CA 1.054 63.394 62.300 0.067 0.000 1.199 271 V CB 0.204 32.075 31.823 0.080 0.000 0.900 271 V HN 0.675 nan 8.190 nan 0.000 0.494 272 T N 4.371 118.946 114.554 0.036 0.000 2.874 272 T HA 0.601 4.951 4.350 0.000 0.000 0.321 272 T C -0.074 174.639 174.700 0.022 0.000 1.075 272 T CA -0.577 61.539 62.100 0.026 0.000 0.966 272 T CB 0.673 69.554 68.868 0.021 0.000 1.001 272 T HN 0.919 nan 8.240 nan 0.000 0.476 273 R N 0.000 120.512 120.500 0.020 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.109 56.100 0.016 0.000 0.921 273 R CB 0.000 30.307 30.300 0.012 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535