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 1vow_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 -0.176 120.127 120.400 -0.162 0.000 2.830 5 K HA 0.241 4.561 4.320 0.000 0.000 0.248 5 K C -0.313 176.095 176.600 -0.319 0.000 2.020 5 K CA -0.268 55.830 56.287 -0.315 0.000 1.136 5 K CB 0.117 32.296 32.500 -0.536 0.000 2.323 5 K HN -0.040 nan 8.250 nan 0.000 0.385 6 Y N 2.473 122.778 120.300 0.009 0.000 2.220 6 Y HA 0.159 4.709 4.550 0.000 0.000 0.347 6 Y C 0.393 176.301 175.900 0.012 0.000 1.311 6 Y CA -0.054 58.055 58.100 0.014 0.000 1.593 6 Y CB 0.237 38.712 38.460 0.025 0.000 1.419 6 Y HN -0.075 nan 8.280 nan 0.000 0.614 7 R N 1.908 122.545 120.500 0.228 0.000 2.216 7 R HA 0.233 4.573 4.340 0.000 0.000 0.332 7 R C -2.070 174.277 176.300 0.078 0.000 1.056 7 R CA -1.073 55.095 56.100 0.114 0.000 0.901 7 R CB 0.394 30.746 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 -1.093 176.271 177.300 0.106 0.000 0.671 8 P CA -0.141 63.007 63.100 0.081 0.000 2.306 8 P CB 0.139 31.883 31.700 0.075 0.000 1.089 9 Y N 2.036 122.325 120.300 -0.019 0.000 2.691 9 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 9 Y C -0.148 175.750 175.900 -0.003 0.000 1.148 9 Y CA -0.206 57.886 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 -0.137 nan 8.280 nan 0.000 0.499 10 T N 7.137 121.694 114.554 0.004 0.000 2.738 10 T HA 0.306 4.656 4.350 0.000 0.000 0.298 10 T C -2.094 172.580 174.700 -0.043 0.000 0.962 10 T CA -2.257 59.868 62.100 0.043 0.000 0.972 10 T CB 0.889 69.797 68.868 0.066 0.000 0.928 10 T HN 0.398 nan 8.240 nan 0.000 0.474 11 P HA 0.053 nan 4.420 nan 0.000 0.278 11 P C -0.003 177.305 177.300 0.012 0.000 1.366 11 P CA 0.177 63.282 63.100 0.008 0.000 0.750 11 P CB -0.275 31.480 31.700 0.092 0.000 1.271 12 S N 1.053 116.769 115.700 0.026 0.000 3.806 12 S HA 0.041 4.511 4.470 0.000 0.000 0.218 12 S C 0.524 175.167 174.600 0.072 0.000 1.146 12 S CA -0.011 58.246 58.200 0.096 0.000 1.030 12 S CB -0.902 62.364 63.200 0.110 0.000 1.617 12 S HN 0.224 nan 8.310 nan 0.000 0.487 13 R N 2.096 122.629 120.500 0.055 0.000 2.404 13 R HA 0.075 4.415 4.340 0.000 0.000 0.315 13 R C 0.651 177.004 176.300 0.089 0.000 1.032 13 R CA -0.074 56.048 56.100 0.037 0.000 0.992 13 R CB 0.212 30.520 30.300 0.014 0.000 0.959 13 R HN 0.365 nan 8.270 nan 0.000 0.428 14 R N 3.722 124.260 120.500 0.063 0.000 3.641 14 R HA -0.107 4.233 4.340 0.000 0.000 0.189 14 R C -0.535 175.807 176.300 0.070 0.000 1.706 14 R CA 0.347 56.493 56.100 0.076 0.000 1.311 14 R CB -0.202 30.112 30.300 0.024 0.000 1.330 14 R HN 0.549 nan 8.270 nan 0.000 0.727 15 Q N 2.479 122.340 119.800 0.102 0.000 2.422 15 Q HA -0.238 4.102 4.340 0.000 0.000 0.313 15 Q C -1.092 174.926 176.000 0.029 0.000 1.308 15 Q CA 0.893 56.735 55.803 0.066 0.000 0.841 15 Q CB -0.257 28.519 28.738 0.063 0.000 0.948 15 Q HN 0.740 nan 8.270 nan 0.000 0.307 16 M N 0.863 120.471 119.600 0.014 0.000 3.003 16 M HA 0.264 4.744 4.480 0.000 0.000 0.148 16 M C 0.096 176.393 176.300 -0.005 0.000 1.643 16 M CA 0.526 55.827 55.300 0.003 0.000 1.598 16 M CB 0.831 33.430 32.600 -0.001 0.000 0.778 16 M HN 0.422 nan 8.290 nan 0.000 0.556 17 T N 1.404 115.950 114.554 -0.013 0.000 3.187 17 T HA 0.237 4.587 4.350 0.000 0.000 0.328 17 T C -0.388 174.295 174.700 -0.029 0.000 0.951 17 T CA 0.039 62.128 62.100 -0.018 0.000 1.049 17 T CB 0.765 69.624 68.868 -0.016 0.000 1.015 17 T HN 0.715 nan 8.240 nan 0.000 0.461 18 T N -0.450 114.082 114.554 -0.036 0.000 4.040 18 T HA -0.194 4.156 4.350 0.000 0.000 0.341 18 T C 0.180 174.844 174.700 -0.061 0.000 0.758 18 T CA 0.936 63.006 62.100 -0.050 0.000 1.893 18 T CB -2.046 66.793 68.868 -0.048 0.000 1.886 18 T HN 1.614 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 0.612 4.932 4.320 0.000 0.000 0.303 19 A C -0.075 177.459 177.584 -0.082 0.000 1.198 19 A CA -0.489 51.505 52.037 -0.071 0.000 0.819 19 A CB 0.728 19.702 19.000 -0.042 0.000 1.385 19 A HN 0.432 nan 8.150 nan 0.000 0.479 20 D N 0.448 120.753 120.400 -0.158 0.000 2.181 20 D HA 0.340 4.980 4.640 0.000 0.000 0.262 20 D C 0.607 176.796 176.300 -0.184 0.000 1.222 20 D CA 0.393 54.265 54.000 -0.214 0.000 0.993 20 D CB 0.032 40.526 40.800 -0.511 0.000 1.160 20 D HN 0.560 nan 8.370 nan 0.000 0.528 21 F N -0.280 119.665 119.950 -0.009 0.000 2.604 21 F HA 0.282 4.809 4.527 0.000 0.000 0.337 21 F C 0.645 176.446 175.800 0.002 0.000 1.294 21 F CA -0.718 57.278 58.000 -0.008 0.000 1.066 21 F CB -1.226 37.770 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 0.710 5.180 4.470 0.000 0.000 0.234 22 S C 0.663 175.319 174.600 0.093 0.000 1.288 22 S CA -0.112 58.102 58.200 0.022 0.000 0.988 22 S CB 0.060 63.271 63.200 0.018 0.000 0.924 22 S HN 1.199 nan 8.310 nan 0.000 0.479 23 G N 0.064 108.921 108.800 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 -1.296 173.715 174.900 0.185 0.000 2.862 23 G CA -0.726 44.456 45.100 0.138 0.000 0.802 23 G HN 0.396 nan 8.290 nan 0.000 0.500 24 L N 0.851 122.202 121.223 0.215 0.000 2.654 24 L HA 0.772 5.112 4.340 0.000 0.000 0.257 24 L C 1.304 178.267 176.870 0.154 0.000 1.093 24 L CA -0.262 54.753 54.840 0.292 0.000 0.903 24 L CB 1.958 44.109 42.059 0.154 0.000 1.520 24 L HN 1.358 nan 8.230 nan 0.000 0.402 25 T N -1.721 112.896 114.554 0.106 0.000 0.566 25 T HA -0.308 4.042 4.350 0.000 0.000 0.771 25 T C -0.069 174.480 174.700 -0.252 0.000 0.991 25 T CA 1.554 63.594 62.100 -0.100 0.000 4.057 25 T CB -0.333 68.468 68.868 -0.112 0.000 2.293 25 T HN 1.033 nan 8.240 nan 0.000 0.398 26 K N -0.862 119.432 120.400 -0.176 0.000 2.780 26 K HA 0.284 4.604 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 32.220 32.500 -0.145 0.000 2.852 26 K HN 0.394 nan 8.250 nan 0.000 0.573 27 K N 1.085 121.444 120.400 -0.068 0.000 2.431 27 K HA 0.159 4.479 4.320 0.000 0.000 0.213 27 K C -0.581 176.003 176.600 -0.027 0.000 1.258 27 K CA 0.823 57.080 56.287 -0.050 0.000 0.845 27 K CB 0.378 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 1.081 121.589 120.500 0.013 0.000 1.235 28 R HA -0.097 4.243 4.340 0.000 0.000 0.398 28 R C -2.392 173.938 176.300 0.049 0.000 1.356 28 R CA 0.705 56.842 56.100 0.061 0.000 1.398 28 R CB -1.642 28.730 30.300 0.121 0.000 3.821 28 R HN 0.116 nan 8.270 nan 0.000 0.466 29 P HA -0.034 nan 4.420 nan 0.000 0.245 29 P C -0.548 176.785 177.300 0.054 0.000 1.206 29 P CA 0.570 63.696 63.100 0.043 0.000 0.781 29 P CB 0.186 31.909 31.700 0.038 0.000 0.994 30 E N 0.583 120.839 120.200 0.092 0.000 6.993 30 E HA -0.142 4.208 4.350 0.000 0.000 0.276 30 E C -0.575 176.068 176.600 0.072 0.000 1.113 30 E CA 0.551 57.020 56.400 0.115 0.000 1.400 30 E CB -0.482 29.267 29.700 0.082 0.000 0.936 30 E HN 0.241 nan 8.360 nan 0.000 0.285 31 K N 2.217 122.651 120.400 0.057 0.000 2.095 31 K HA 0.585 4.905 4.320 0.000 0.000 0.252 31 K C 1.029 177.643 176.600 0.023 0.000 0.977 31 K CA 0.340 56.637 56.287 0.017 0.000 0.900 31 K CB 1.147 33.631 32.500 -0.026 0.000 1.060 31 K HN 0.390 nan 8.250 nan 0.000 0.449 32 A N 3.443 126.274 122.820 0.017 0.000 1.844 32 A HA 0.001 4.321 4.320 0.000 0.000 0.214 32 A C 0.531 178.133 177.584 0.029 0.000 1.217 32 A CA 1.577 53.629 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 -4.016 117.219 121.223 0.020 0.000 2.672 33 L HA 0.399 4.739 4.340 0.000 0.000 0.256 33 L C -0.994 175.886 176.870 0.017 0.000 0.946 33 L CA -0.612 54.248 54.840 0.034 0.000 0.889 33 L CB 0.403 42.495 42.059 0.054 0.000 1.441 33 L HN 0.179 nan 8.230 nan 0.000 0.418 34 T N 1.070 115.640 114.554 0.027 0.000 2.905 34 T HA 0.038 4.388 4.350 0.000 0.000 0.299 34 T C 1.237 175.933 174.700 -0.006 0.000 1.024 34 T CA 0.179 62.286 62.100 0.011 0.000 1.151 34 T CB 1.040 69.938 68.868 0.050 0.000 0.987 34 T HN 0.672 nan 8.240 nan 0.000 0.535 35 E N 1.474 121.665 120.200 -0.015 0.000 2.085 35 E HA 0.116 4.466 4.350 0.000 0.000 0.194 35 E C 0.938 177.531 176.600 -0.013 0.000 0.994 35 E CA 1.397 57.788 56.400 -0.014 0.000 0.801 35 E CB 0.040 29.729 29.700 -0.020 0.000 0.743 35 E HN 0.818 nan 8.360 nan 0.000 0.453 36 A N -1.018 121.798 122.820 -0.007 0.000 2.493 36 A HA 0.664 4.984 4.320 0.000 0.000 0.300 36 A C -1.633 175.947 177.584 -0.008 0.000 1.152 36 A CA -0.611 51.417 52.037 -0.014 0.000 0.643 36 A CB 0.709 19.708 19.000 -0.003 0.000 1.316 36 A HN 0.259 nan 8.150 nan 0.000 0.469 37 L N -3.532 117.674 121.223 -0.027 0.000 2.399 37 L HA 0.446 4.786 4.340 0.000 0.000 0.266 37 L C -2.844 174.000 176.870 -0.043 0.000 1.516 37 L CA -1.265 53.549 54.840 -0.044 0.000 0.715 37 L CB 0.089 42.073 42.059 -0.126 0.000 0.933 37 L HN 0.259 nan 8.230 nan 0.000 0.524 38 P HA -0.111 nan 4.420 nan 0.000 0.269 38 P C 0.452 177.744 177.300 -0.013 0.000 1.153 38 P CA 0.942 64.043 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 0.184 120.581 120.400 -0.005 0.000 10.611 39 K HA -0.368 3.952 4.320 0.000 0.000 0.501 39 K C 1.132 177.716 176.600 -0.027 0.000 0.444 39 K CA 2.630 58.912 56.287 -0.009 0.000 1.786 39 K CB -2.715 29.788 32.500 0.006 0.000 0.803 39 K HN 0.885 nan 8.250 nan 0.000 1.210 40 T N -3.437 111.095 114.554 -0.036 0.000 0.555 40 T HA -0.209 4.141 4.350 0.000 0.000 0.772 40 T C 1.035 175.712 174.700 -0.038 0.000 0.991 40 T CA 2.020 64.090 62.100 -0.049 0.000 4.066 40 T CB -1.475 67.351 68.868 -0.071 0.000 2.298 40 T HN 1.396 nan 8.240 nan 0.000 0.398 41 G N -0.481 108.294 108.800 -0.042 0.000 4.426 41 G HA2 0.642 4.602 3.960 0.000 0.000 0.182 41 G HA3 0.642 4.602 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 1.009 46.089 45.100 -0.034 0.000 0.879 41 G HN 2.482 nan 8.290 nan 0.000 0.294 42 G N -0.302 108.477 108.800 -0.034 0.000 2.566 42 G HA2 0.634 4.594 3.960 0.000 0.000 0.138 42 G HA3 0.634 4.594 3.960 0.000 0.000 0.138 42 G C -0.632 174.250 174.900 -0.030 0.000 1.133 42 G CA 0.964 46.044 45.100 -0.035 0.000 1.037 42 G HN 1.512 nan 8.290 nan 0.000 0.491 43 R N -2.204 118.278 120.500 -0.030 0.000 4.167 43 R HA 0.545 4.885 4.340 0.000 0.000 0.251 43 R C 1.004 177.288 176.300 -0.025 0.000 0.942 43 R CA 0.425 56.509 56.100 -0.026 0.000 0.731 43 R CB -0.860 29.425 30.300 -0.026 0.000 1.870 43 R HN 1.193 nan 8.270 nan 0.000 0.379 44 N N -0.352 118.334 118.700 -0.022 0.000 3.453 44 N HA -0.302 4.438 4.740 0.000 0.000 0.211 44 N C -0.764 174.735 175.510 -0.017 0.000 0.161 44 N CA 2.645 55.683 53.050 -0.019 0.000 3.223 44 N CB -1.048 37.424 38.487 -0.025 0.000 1.140 44 N HN 0.706 nan 8.380 nan 0.000 0.327 45 N N -0.426 118.261 118.700 -0.021 0.000 2.380 45 N HA 0.675 5.415 4.740 0.000 0.000 0.290 45 N C -0.941 174.558 175.510 -0.018 0.000 1.236 45 N CA -0.588 52.450 53.050 -0.020 0.000 0.780 45 N CB 2.291 40.761 38.487 -0.028 0.000 1.438 45 N HN 0.342 nan 8.380 nan 0.000 0.491 46 R N -0.770 119.721 120.500 -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 0.165 56.258 56.100 -0.011 0.000 0.884 46 R CB 1.452 31.746 30.300 -0.009 0.000 1.258 46 R HN 0.725 nan 8.270 nan 0.000 0.469 47 G N 2.675 111.471 108.800 -0.008 0.000 2.341 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.278 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.278 47 G C -0.111 174.785 174.900 -0.007 0.000 1.111 47 G CA 0.548 45.645 45.100 -0.006 0.000 0.982 47 G HN 0.783 nan 8.290 nan 0.000 0.502 48 R N -2.620 117.875 120.500 -0.009 0.000 4.010 48 R HA -0.252 4.088 4.340 0.000 0.000 0.409 48 R C 1.485 177.777 176.300 -0.014 0.000 1.120 48 R CA 2.408 58.501 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 -3.156 117.405 120.570 -0.015 0.000 3.731 49 I HA 0.395 4.565 4.170 0.000 0.000 0.154 49 I C 1.798 177.899 176.117 -0.028 0.000 0.485 49 I CA 0.680 61.968 61.300 -0.020 0.000 2.951 49 I CB -0.313 37.680 38.000 -0.012 0.000 1.410 49 I HN 0.169 nan 8.210 nan 0.000 0.506 50 T N -2.877 111.659 114.554 -0.029 0.000 3.601 50 T HA 0.235 4.585 4.350 0.000 0.000 0.242 50 T C -0.048 174.639 174.700 -0.021 0.000 0.958 50 T CA 0.518 62.596 62.100 -0.037 0.000 1.120 50 T CB 0.262 69.087 68.868 -0.071 0.000 1.154 50 T HN 0.403 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 0.115 4.585 4.470 0.000 0.000 0.857 51 S C -0.734 173.874 174.600 0.014 0.000 1.012 51 S CA -0.060 58.144 58.200 0.007 0.000 1.286 51 S CB -0.621 62.585 63.200 0.011 0.000 0.913 51 S HN 1.104 nan 8.310 nan 0.000 0.247 52 R N -0.613 119.904 120.500 0.029 0.000 1.430 52 R HA -0.154 4.186 4.340 0.000 0.000 0.404 52 R C -0.634 175.724 176.300 0.097 0.000 1.314 52 R CA 1.108 57.226 56.100 0.030 0.000 1.171 52 R CB -1.146 29.150 30.300 -0.007 0.000 3.410 52 R HN 0.639 nan 8.270 nan 0.000 0.488 53 F N 5.182 125.062 119.950 -0.116 0.000 2.701 53 F HA 0.432 4.959 4.527 0.000 0.000 0.315 53 F C -0.446 175.134 175.800 -0.366 0.000 1.277 53 F CA -0.889 57.038 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 1.932 122.207 120.570 -0.492 0.000 2.627 54 I HA 0.391 4.561 4.170 0.000 0.000 0.288 54 I C 0.294 176.084 176.117 -0.544 0.000 1.202 54 I CA -0.344 60.307 61.300 -1.081 0.000 1.050 54 I CB 0.952 38.649 38.000 -0.505 0.000 1.264 54 I HN 0.448 nan 8.210 nan 0.000 0.429 55 G N 3.884 112.434 108.800 -0.417 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 0.220 175.125 174.900 0.007 0.000 1.516 55 G CA 0.201 45.282 45.100 -0.031 0.000 0.944 55 G HN 2.011 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 1.104 175.998 174.900 -0.010 0.000 1.068 56 G CA 0.700 45.805 45.100 0.008 0.000 1.077 56 G HN 2.227 nan 8.290 nan 0.000 0.597 57 G N 0.163 108.962 108.800 -0.002 0.000 2.820 57 G HA2 0.398 4.358 3.960 0.000 0.000 0.158 57 G HA3 0.398 4.358 3.960 0.000 0.000 0.158 57 G C 0.808 175.714 174.900 0.009 0.000 1.715 57 G CA 1.124 46.213 45.100 -0.018 0.000 1.057 57 G HN 0.724 nan 8.290 nan 0.000 0.525 58 H N -0.233 118.809 119.070 -0.047 0.000 2.343 58 H HA 0.317 4.873 4.556 0.000 0.000 0.322 58 H C 0.448 175.786 175.328 0.017 0.000 1.194 58 H CA 0.103 56.139 56.048 -0.019 0.000 1.780 58 H CB -0.256 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 2.236 122.658 120.400 0.037 0.000 2.477 59 K HA -0.053 4.267 4.320 0.000 0.000 0.275 59 K C 0.384 176.981 176.600 -0.004 0.000 1.054 59 K CA 0.337 56.619 56.287 -0.008 0.000 1.135 59 K CB -0.006 32.522 32.500 0.048 0.000 0.854 59 K HN 0.396 nan 8.250 nan 0.000 0.484 60 R N 3.468 123.969 120.500 0.002 0.000 2.944 60 R HA 0.529 4.869 4.340 0.000 0.000 0.233 60 R C 0.421 176.784 176.300 0.104 0.000 1.346 60 R CA -0.676 55.435 56.100 0.019 0.000 1.082 60 R CB -0.202 30.079 30.300 -0.032 0.000 1.434 60 R HN 0.505 nan 8.270 nan 0.000 0.510 61 L N -1.780 119.474 121.223 0.052 0.000 6.328 61 L HA -0.493 3.847 4.340 0.000 0.000 0.053 61 L C 0.866 177.823 176.870 0.145 0.000 2.032 61 L CA 1.897 56.762 54.840 0.042 0.000 1.701 61 L CB -1.561 40.472 42.059 -0.043 0.000 2.706 61 L HN 0.891 nan 8.230 nan 0.000 1.012 62 Y N -1.916 118.347 120.300 -0.062 0.000 3.035 62 Y HA -0.376 4.174 4.550 0.000 0.000 0.474 62 Y C 2.366 178.195 175.900 -0.118 0.000 1.222 62 Y CA 2.201 60.264 58.100 -0.061 0.000 2.575 62 Y CB -1.154 37.285 38.460 -0.034 0.000 0.874 62 Y HN 0.393 nan 8.280 nan 0.000 0.516 63 R N 0.930 121.429 120.500 -0.001 0.000 2.115 63 R HA -0.042 4.298 4.340 0.000 0.000 0.239 63 R C 0.960 177.036 176.300 -0.373 0.000 1.133 63 R CA 1.857 57.868 56.100 -0.148 0.000 0.935 63 R CB -0.569 29.660 30.300 -0.119 0.000 0.853 63 R HN 0.535 nan 8.270 nan 0.000 0.433 64 I N -0.590 119.794 120.570 -0.310 0.000 9.182 64 I HA -0.294 3.876 4.170 0.000 0.000 0.126 64 I C 0.464 176.306 176.117 -0.459 0.000 1.859 64 I CA 0.144 61.221 61.300 -0.371 0.000 2.053 64 I CB -0.616 37.126 38.000 -0.429 0.000 3.954 64 I HN 0.181 nan 8.210 nan 0.000 0.174 65 I N 0.172 120.509 120.570 -0.389 0.000 3.494 65 I HA 0.353 4.523 4.170 0.000 0.000 0.266 65 I C 0.668 176.500 176.117 -0.474 0.000 1.264 65 I CA 0.338 61.317 61.300 -0.536 0.000 1.230 65 I CB 0.154 37.664 38.000 -0.817 0.000 1.420 65 I HN 0.659 nan 8.210 nan 0.000 0.675 66 D N 0.773 120.861 120.400 -0.519 0.000 3.404 66 D HA 0.162 4.802 4.640 0.000 0.000 0.329 66 D C -0.918 175.309 176.300 -0.121 0.000 1.421 66 D CA -0.385 53.504 54.000 -0.186 0.000 0.742 66 D CB -0.144 40.596 40.800 -0.099 0.000 1.290 66 D HN 0.290 nan 8.370 nan 0.000 0.600 67 F N 1.870 121.852 119.950 0.054 0.000 2.569 67 F HA 0.091 4.618 4.527 0.000 0.000 0.395 67 F C 1.951 177.800 175.800 0.082 0.000 1.028 67 F CA 0.312 58.346 58.000 0.057 0.000 1.158 67 F CB 0.561 39.586 39.000 0.041 0.000 1.023 67 F HN -0.163 nan 8.300 nan 0.000 0.547 68 K N 3.155 123.732 120.400 0.296 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 0.512 56.969 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 1.485 122.148 120.500 0.272 0.000 2.352 69 R HA 0.216 4.556 4.340 0.000 0.000 0.304 69 R C 0.499 176.762 176.300 -0.062 0.000 1.104 69 R CA -0.245 55.856 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 0.908 121.404 120.500 -0.006 0.000 2.223 70 R HA 0.105 4.445 4.340 0.000 0.000 0.198 70 R C -0.670 175.595 176.300 -0.059 0.000 0.984 70 R CA 0.960 57.049 56.100 -0.019 0.000 1.018 70 R CB 0.566 30.848 30.300 -0.031 0.000 0.945 70 R HN 0.625 nan 8.270 nan 0.000 0.479 71 D N -2.054 118.305 120.400 -0.068 0.000 2.643 71 D HA 0.350 4.990 4.640 0.000 0.000 0.283 71 D C -0.282 175.980 176.300 -0.064 0.000 1.242 71 D CA -0.643 53.319 54.000 -0.064 0.000 0.863 71 D CB 1.808 42.580 40.800 -0.046 0.000 1.382 71 D HN -0.313 nan 8.370 nan 0.000 0.444 72 K N -1.343 119.030 120.400 -0.045 0.000 3.026 72 K HA 0.275 4.595 4.320 0.000 0.000 0.287 72 K C 0.102 176.698 176.600 -0.007 0.000 2.775 72 K CA 0.384 56.660 56.287 -0.018 0.000 1.542 72 K CB -0.378 32.096 32.500 -0.044 0.000 3.003 72 K HN 0.289 nan 8.250 nan 0.000 0.353 73 S N -0.819 114.868 115.700 -0.022 0.000 3.017 73 S HA -0.142 4.328 4.470 0.000 0.000 0.283 73 S C 0.132 174.730 174.600 -0.003 0.000 1.304 73 S CA 1.844 60.034 58.200 -0.016 0.000 1.224 73 S CB -0.993 62.198 63.200 -0.014 0.000 1.480 73 S HN 1.075 nan 8.310 nan 0.000 0.698 74 G N -1.291 107.515 108.800 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 -0.146 174.778 174.900 0.040 0.000 1.510 74 G CA 0.095 45.204 45.100 0.015 0.000 1.082 74 G HN 1.178 nan 8.290 nan 0.000 0.622 75 V N -0.731 119.213 119.914 0.050 0.000 3.103 75 V HA 0.528 4.648 4.120 0.000 0.000 0.229 75 V C 0.886 176.973 176.094 -0.013 0.000 1.304 75 V CA 0.954 63.312 62.300 0.096 0.000 1.298 75 V CB -0.414 31.587 31.823 0.297 0.000 1.093 75 V HN 1.460 nan 8.190 nan 0.000 0.489 76 N N 0.644 119.287 118.700 -0.095 0.000 2.385 76 N HA -0.089 4.651 4.740 0.000 0.000 0.290 76 N C -0.141 175.172 175.510 -0.328 0.000 1.440 76 N CA 0.273 53.228 53.050 -0.159 0.000 0.633 76 N CB -0.600 37.835 38.487 -0.088 0.000 0.927 76 N HN 1.090 nan 8.380 nan 0.000 0.496 77 A N 3.407 125.939 122.820 -0.480 0.000 3.521 77 A HA 0.752 5.072 4.320 0.000 0.000 0.181 77 A C 0.864 178.274 177.584 -0.290 0.000 1.386 77 A CA 0.595 52.234 52.037 -0.662 0.000 0.873 77 A CB 0.681 19.003 19.000 -1.130 0.000 1.634 77 A HN 0.724 nan 8.150 nan 0.000 0.551 78 K N -2.280 118.013 120.400 -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 -0.549 31.862 32.500 -0.149 0.000 1.986 78 K HN 1.372 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 0.535 176.782 176.094 0.255 0.000 0.682 79 V CA 0.796 63.245 62.300 0.247 0.000 2.060 79 V CB -1.171 30.704 31.823 0.087 0.000 2.485 79 V HN 0.947 nan 8.190 nan 0.000 0.510 80 A N 2.772 125.756 122.820 0.274 0.000 1.691 80 A HA 0.909 5.229 4.320 0.000 0.000 0.137 80 A C 0.791 178.440 177.584 0.109 0.000 1.444 80 A CA 1.283 53.437 52.037 0.195 0.000 1.955 80 A CB -0.343 18.834 19.000 0.295 0.000 1.909 80 A HN 2.606 nan 8.150 nan 0.000 1.201 81 A N -0.200 122.675 122.820 0.092 0.000 2.262 81 A HA 0.739 5.059 4.320 0.000 0.000 0.273 81 A C 0.073 177.640 177.584 -0.028 0.000 1.202 81 A CA 0.689 52.734 52.037 0.014 0.000 0.811 81 A CB 0.090 19.082 19.000 -0.012 0.000 1.159 81 A HN 1.499 nan 8.150 nan 0.000 0.505 82 I N -2.500 118.056 120.570 -0.023 0.000 2.961 82 I HA 0.436 4.606 4.170 0.000 0.000 0.303 82 I C -1.959 174.154 176.117 -0.005 0.000 1.505 82 I CA -0.314 60.975 61.300 -0.018 0.000 0.964 82 I CB 1.875 39.884 38.000 0.016 0.000 1.348 82 I HN 0.659 nan 8.210 nan 0.000 0.508 83 E N 4.308 124.502 120.200 -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 -0.109 0.000 0.901 83 E CA -0.467 55.886 56.400 -0.078 0.000 0.800 83 E CB 1.432 31.038 29.700 -0.156 0.000 1.303 83 E HN 0.486 nan 8.360 nan 0.000 0.397 84 Y N 1.963 122.300 120.300 0.062 0.000 2.497 84 Y HA 0.419 4.969 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 0.314 58.455 58.100 0.069 0.000 1.425 84 Y CB 0.734 39.226 38.460 0.053 0.000 1.291 84 Y HN 0.498 nan 8.280 nan 0.000 0.562 85 D N 0.206 120.614 120.400 0.013 0.000 1.948 85 D HA 0.094 4.734 4.640 0.000 0.000 0.376 85 D C -2.593 173.738 176.300 0.051 0.000 1.209 85 D CA 0.419 54.414 54.000 -0.007 0.000 1.207 85 D CB -0.333 40.486 40.800 0.031 0.000 1.980 85 D HN 0.535 nan 8.370 nan 0.000 0.471 86 P HA -0.033 nan 4.420 nan 0.000 0.271 86 P C 0.170 177.485 177.300 0.025 0.000 1.212 86 P CA 0.340 63.448 63.100 0.012 0.000 0.788 86 P CB 0.610 32.297 31.700 -0.022 0.000 0.865 87 N N -0.071 118.637 118.700 0.014 0.000 2.133 87 N HA -0.193 4.547 4.740 0.000 0.000 0.193 87 N C 0.563 176.079 175.510 0.010 0.000 1.012 87 N CA 1.589 54.646 53.050 0.011 0.000 0.871 87 N CB -0.367 38.121 38.487 0.001 0.000 1.011 87 N HN 0.376 nan 8.380 nan 0.000 0.435 88 R N -0.257 120.248 120.500 0.008 0.000 2.486 88 R HA 0.355 4.695 4.340 0.000 0.000 0.286 88 R C -0.394 175.924 176.300 0.030 0.000 0.999 88 R CA -0.337 55.767 56.100 0.007 0.000 0.993 88 R CB 1.138 31.433 30.300 -0.007 0.000 1.084 88 R HN -0.077 nan 8.270 nan 0.000 0.487 89 S N 1.598 117.309 115.700 0.017 0.000 2.457 89 S HA 0.352 4.822 4.470 0.000 0.000 0.294 89 S C 0.285 174.921 174.600 0.061 0.000 1.201 89 S CA 0.253 58.482 58.200 0.049 0.000 1.112 89 S CB 0.664 63.855 63.200 -0.016 0.000 1.018 89 S HN 0.715 nan 8.310 nan 0.000 0.511 90 A N 3.519 126.412 122.820 0.122 0.000 2.654 90 A HA 0.513 4.833 4.320 0.000 0.000 0.203 90 A C 0.426 178.110 177.584 0.167 0.000 1.306 90 A CA -0.087 52.031 52.037 0.135 0.000 1.041 90 A CB 0.002 19.058 19.000 0.094 0.000 1.217 90 A HN 0.713 nan 8.150 nan 0.000 0.510 91 R N -1.706 118.909 120.500 0.192 0.000 3.868 91 R HA -0.168 4.172 4.340 0.000 0.000 0.476 91 R C -0.019 176.371 176.300 0.150 0.000 0.241 91 R CA 1.622 57.837 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 0.931 nan 8.270 nan 0.000 0.541 92 I N -0.408 120.242 120.570 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 0.858 62.254 61.300 0.160 0.000 1.034 92 I CB -0.025 38.101 38.000 0.210 0.000 2.718 92 I HN 1.176 nan 8.210 nan 0.000 0.830 93 A N 0.568 123.432 122.820 0.073 0.000 6.215 93 A HA -0.179 4.141 4.320 0.000 0.000 0.239 93 A C 0.128 177.685 177.584 -0.045 0.000 2.274 93 A CA 0.756 52.805 52.037 0.019 0.000 0.700 93 A CB -1.041 17.975 19.000 0.028 0.000 0.946 93 A HN 0.528 nan 8.150 nan 0.000 0.354 94 L N -1.026 120.135 121.223 -0.104 0.000 4.194 94 L HA 0.213 4.553 4.340 0.000 0.000 0.409 94 L C 0.904 177.609 176.870 -0.274 0.000 1.084 94 L CA 1.257 55.966 54.840 -0.218 0.000 1.510 94 L CB -0.761 41.175 42.059 -0.203 0.000 1.780 94 L HN 2.024 nan 8.230 nan 0.000 0.634 95 L N -1.191 119.938 121.223 -0.156 0.000 5.895 95 L HA -0.329 4.011 4.340 0.000 0.000 0.253 95 L C 0.203 176.962 176.870 -0.184 0.000 1.232 95 L CA 1.724 56.531 54.840 -0.055 0.000 1.483 95 L CB -1.295 40.783 42.059 0.033 0.000 2.199 95 L HN 0.395 nan 8.230 nan 0.000 0.895 96 H N -1.966 117.218 119.070 0.191 0.000 5.342 96 H HA 0.303 4.859 4.556 0.000 0.000 0.087 96 H C -0.144 175.364 175.328 0.299 0.000 1.318 96 H CA 0.555 56.697 56.048 0.156 0.000 0.325 96 H CB -0.155 29.640 29.762 0.055 0.000 1.669 96 H HN 0.696 nan 8.280 nan 0.000 0.097 97 Y N -0.616 119.778 120.300 0.156 0.000 2.855 97 Y HA -0.052 4.498 4.550 0.000 0.000 0.414 97 Y C 0.184 176.116 175.900 0.054 0.000 1.503 97 Y CA 0.935 59.075 58.100 0.066 0.000 1.572 97 Y CB -1.123 37.365 38.460 0.047 0.000 1.659 97 Y HN 0.706 nan 8.280 nan 0.000 0.429 98 A N 0.317 123.284 122.820 0.244 0.000 2.392 98 A HA 0.588 4.908 4.320 0.000 0.000 0.289 98 A C -0.688 176.956 177.584 0.100 0.000 1.309 98 A CA 0.178 52.289 52.037 0.124 0.000 0.920 98 A CB -0.011 19.036 19.000 0.078 0.000 1.395 98 A HN 0.643 nan 8.150 nan 0.000 0.511 99 D N -0.194 120.251 120.400 0.075 0.000 2.548 99 D HA 0.387 5.027 4.640 0.000 0.000 0.223 99 D C 1.475 177.784 176.300 0.015 0.000 1.346 99 D CA 1.207 55.234 54.000 0.045 0.000 1.318 99 D CB 0.485 41.316 40.800 0.051 0.000 1.669 99 D HN 0.754 nan 8.370 nan 0.000 0.416 100 G N -0.484 108.314 108.800 -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 -0.070 174.820 174.900 -0.018 0.000 1.298 100 G CA -0.221 44.873 45.100 -0.011 0.000 0.935 100 G HN 0.052 nan 8.290 nan 0.000 0.516 101 E N 0.146 120.324 120.200 -0.037 0.000 3.099 101 E HA 0.703 5.053 4.350 0.000 0.000 0.259 101 E C 0.628 177.192 176.600 -0.061 0.000 1.274 101 E CA -0.141 56.241 56.400 -0.030 0.000 1.111 101 E CB 1.070 30.763 29.700 -0.012 0.000 1.327 101 E HN 0.134 nan 8.360 nan 0.000 0.652 102 K N -0.597 119.773 120.400 -0.050 0.000 2.524 102 K HA 0.373 4.693 4.320 0.000 0.000 0.210 102 K C -0.913 175.644 176.600 -0.072 0.000 1.340 102 K CA -0.289 55.948 56.287 -0.084 0.000 0.880 102 K CB 0.316 32.761 32.500 -0.093 0.000 1.616 102 K HN 0.197 nan 8.250 nan 0.000 0.457 103 R N 0.284 120.797 120.500 0.021 0.000 1.884 103 R HA -0.155 4.185 4.340 0.000 0.000 0.377 103 R C -0.288 176.064 176.300 0.086 0.000 1.211 103 R CA 0.129 56.289 56.100 0.102 0.000 1.026 103 R CB -2.229 28.124 30.300 0.089 0.000 3.052 103 R HN 0.273 nan 8.270 nan 0.000 0.489 104 Y N 1.941 122.221 120.300 -0.032 0.000 2.265 104 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 104 Y C 1.992 177.891 175.900 -0.001 0.000 1.222 104 Y CA 2.213 60.296 58.100 -0.029 0.000 1.226 104 Y CB 0.074 38.505 38.460 -0.048 0.000 0.968 104 Y HN 0.630 nan 8.280 nan 0.000 0.540 105 I N -1.724 118.934 120.570 0.147 0.000 9.243 105 I HA -0.332 3.838 4.170 0.000 0.000 0.126 105 I C -0.359 175.835 176.117 0.129 0.000 1.860 105 I CA 0.019 61.393 61.300 0.123 0.000 2.054 105 I CB -0.519 37.540 38.000 0.098 0.000 3.964 105 I HN -0.100 nan 8.210 nan 0.000 0.174 106 L N 2.703 123.996 121.223 0.117 0.000 2.492 106 L HA 0.808 5.148 4.340 0.000 0.000 0.263 106 L C 0.369 177.264 176.870 0.042 0.000 1.062 106 L CA -0.290 54.619 54.840 0.115 0.000 0.817 106 L CB 1.059 43.213 42.059 0.158 0.000 1.441 106 L HN 0.844 nan 8.230 nan 0.000 0.493 107 A N 0.450 123.236 122.820 -0.056 0.000 2.530 107 A HA 0.660 4.980 4.320 0.000 0.000 0.279 107 A C -2.398 175.018 177.584 -0.280 0.000 1.109 107 A CA -0.875 51.089 52.037 -0.121 0.000 0.763 107 A CB 1.111 20.072 19.000 -0.065 0.000 1.257 107 A HN 0.460 nan 8.150 nan 0.000 0.424 108 P HA 0.049 nan 4.420 nan 0.000 0.211 108 P C 0.312 177.533 177.300 -0.132 0.000 1.158 108 P CA 0.580 63.586 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 -0.854 119.310 120.200 -0.060 0.000 2.239 109 E HA 0.504 4.854 4.350 0.000 0.000 0.261 109 E C -0.063 176.524 176.600 -0.022 0.000 1.016 109 E CA -0.892 55.488 56.400 -0.033 0.000 0.882 109 E CB 0.348 30.041 29.700 -0.011 0.000 1.190 109 E HN 0.249 nan 8.360 nan 0.000 0.415 110 G N 0.984 109.779 108.800 -0.009 0.000 2.544 110 G HA2 0.461 4.421 3.960 0.000 0.000 0.242 110 G HA3 0.461 4.421 3.960 0.000 0.000 0.242 110 G C -1.045 173.857 174.900 0.004 0.000 1.247 110 G CA -0.112 44.988 45.100 -0.000 0.000 0.840 110 G HN 0.296 nan 8.290 nan 0.000 0.578 111 L N 0.109 121.337 121.223 0.008 0.000 2.393 111 L HA 0.470 4.810 4.340 0.000 0.000 0.260 111 L C 1.033 177.911 176.870 0.014 0.000 1.002 111 L CA -0.637 54.209 54.840 0.011 0.000 0.818 111 L CB 2.087 44.153 42.059 0.011 0.000 1.369 111 L HN 0.629 nan 8.230 nan 0.000 0.412 112 T N -0.237 114.325 114.554 0.013 0.000 3.160 112 T HA 0.161 4.511 4.350 0.000 0.000 0.210 112 T C 0.112 174.822 174.700 0.016 0.000 0.940 112 T CA 0.445 62.553 62.100 0.013 0.000 1.985 112 T CB 0.099 68.973 68.868 0.009 0.000 1.524 112 T HN 0.270 nan 8.240 nan 0.000 0.428 113 V N 1.269 121.189 119.914 0.011 0.000 2.383 113 V HA 0.711 4.831 4.120 0.000 0.000 0.261 113 V C 0.497 176.592 176.094 0.000 0.000 0.987 113 V CA -0.052 62.253 62.300 0.009 0.000 0.853 113 V CB 0.226 32.053 31.823 0.005 0.000 1.095 113 V HN 0.911 nan 8.190 nan 0.000 0.461 114 G N 1.183 109.983 108.800 0.001 0.000 3.307 114 G HA2 0.683 4.643 3.960 0.000 0.000 0.147 114 G HA3 0.683 4.643 3.960 0.000 0.000 0.147 114 G C 0.239 175.132 174.900 -0.011 0.000 1.183 114 G CA 0.587 45.682 45.100 -0.008 0.000 1.485 114 G HN 1.562 nan 8.290 nan 0.000 0.726 115 A N -2.131 120.685 122.820 -0.008 0.000 6.359 115 A HA 0.162 4.482 4.320 0.000 0.000 0.256 115 A C 1.029 178.598 177.584 -0.025 0.000 2.122 115 A CA 2.299 54.330 52.037 -0.011 0.000 0.707 115 A CB -1.477 17.522 19.000 -0.002 0.000 1.048 115 A HN 1.883 nan 8.150 nan 0.000 0.373 116 T N -2.739 111.796 114.554 -0.032 0.000 3.661 116 T HA 0.464 4.814 4.350 0.000 0.000 0.243 116 T C 0.389 175.046 174.700 -0.071 0.000 0.931 116 T CA 1.076 63.147 62.100 -0.048 0.000 1.115 116 T CB -0.695 68.152 68.868 -0.036 0.000 1.115 116 T HN 2.484 nan 8.240 nan 0.000 0.378 117 V N 2.494 122.374 119.914 -0.056 0.000 3.576 117 V HA -0.167 3.953 4.120 0.000 0.000 0.511 117 V C 0.511 176.551 176.094 -0.091 0.000 0.682 117 V CA 0.894 63.153 62.300 -0.070 0.000 2.064 117 V CB -0.720 31.044 31.823 -0.098 0.000 2.487 117 V HN 0.846 nan 8.190 nan 0.000 0.511 118 N N 1.128 119.789 118.700 -0.065 0.000 2.072 118 N HA 0.363 5.103 4.740 0.000 0.000 0.246 118 N C 1.064 176.558 175.510 -0.026 0.000 1.215 118 N CA 0.783 53.800 53.050 -0.056 0.000 0.799 118 N CB 0.772 39.237 38.487 -0.038 0.000 1.407 118 N HN 2.137 nan 8.380 nan 0.000 0.489 119 A N 0.245 123.060 122.820 -0.008 0.000 2.829 119 A HA -0.129 4.191 4.320 0.000 0.000 0.267 119 A C 0.449 178.010 177.584 -0.038 0.000 1.370 119 A CA 1.311 53.353 52.037 0.007 0.000 0.900 119 A CB -2.202 16.848 19.000 0.082 0.000 1.044 119 A HN 0.448 nan 8.150 nan 0.000 0.691 120 G N -0.697 108.075 108.800 -0.047 0.000 2.370 120 G HA2 0.568 4.528 3.960 0.000 0.000 0.317 120 G HA3 0.568 4.528 3.960 0.000 0.000 0.317 120 G C -2.481 172.361 174.900 -0.096 0.000 1.162 120 G CA -1.592 43.469 45.100 -0.065 0.000 0.922 120 G HN 0.123 nan 8.290 nan 0.000 0.454 121 P HA -0.045 nan 4.420 nan 0.000 0.249 121 P C -0.312 176.945 177.300 -0.071 0.000 1.140 121 P CA 0.985 63.960 63.100 -0.208 0.000 0.803 121 P CB 0.112 31.719 31.700 -0.155 0.000 0.745 122 E N 1.135 121.311 120.200 -0.041 0.000 7.199 122 E HA -0.163 4.187 4.350 0.000 0.000 0.263 122 E C 0.070 176.681 176.600 0.019 0.000 1.009 122 E CA 1.134 57.576 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 2.982 125.812 122.820 0.016 0.000 1.663 123 A HA 0.423 4.743 4.320 0.000 0.000 0.152 123 A C -0.953 176.637 177.584 0.009 0.000 1.634 123 A CA 0.465 52.503 52.037 0.002 0.000 1.780 123 A CB 0.386 19.376 19.000 -0.017 0.000 1.649 123 A HN 0.390 nan 8.150 nan 0.000 1.147 124 E N 0.088 120.293 120.200 0.008 0.000 2.272 124 E HA 0.615 4.965 4.350 0.000 0.000 0.269 124 E C -2.608 174.004 176.600 0.021 0.000 0.877 124 E CA -1.737 54.669 56.400 0.012 0.000 0.755 124 E CB 0.875 30.575 29.700 0.000 0.000 1.192 124 E HN 0.085 nan 8.360 nan 0.000 0.422 125 P HA -0.161 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 1.188 64.306 63.100 0.030 0.000 0.843 125 P CB 0.258 31.973 31.700 0.025 0.000 0.787 126 K N -0.315 120.096 120.400 0.019 0.000 2.353 126 K HA 0.045 4.365 4.320 0.000 0.000 0.191 126 K C 0.747 177.358 176.600 0.018 0.000 1.102 126 K CA 0.485 56.782 56.287 0.016 0.000 1.131 126 K CB -1.235 31.270 32.500 0.009 0.000 1.566 126 K HN -0.009 nan 8.250 nan 0.000 0.490 127 L N -0.408 120.823 121.223 0.013 0.000 2.290 127 L HA 0.574 4.914 4.340 0.000 0.000 0.284 127 L C 0.530 177.410 176.870 0.016 0.000 1.078 127 L CA -0.119 54.731 54.840 0.017 0.000 0.815 127 L CB 0.839 42.906 42.059 0.013 0.000 1.162 127 L HN 0.513 nan 8.230 nan 0.000 0.435 128 G N 1.633 110.449 108.800 0.027 0.000 2.827 128 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 128 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 128 G C -0.548 174.379 174.900 0.044 0.000 1.362 128 G CA -0.497 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 -0.741 117.979 118.700 0.033 0.000 3.379 129 N HA 0.273 5.013 4.740 0.000 0.000 0.197 129 N C 0.578 176.100 175.510 0.020 0.000 1.350 129 N CA 0.435 53.522 53.050 0.061 0.000 1.140 129 N CB 0.112 38.656 38.487 0.094 0.000 1.164 129 N HN 0.683 nan 8.380 nan 0.000 0.627 130 A N 1.909 124.681 122.820 -0.080 0.000 2.362 130 A HA 0.623 4.943 4.320 0.000 0.000 0.276 130 A C -0.020 177.419 177.584 -0.241 0.000 1.153 130 A CA -0.059 51.828 52.037 -0.251 0.000 0.813 130 A CB -0.467 18.361 19.000 -0.287 0.000 1.081 130 A HN 0.494 nan 8.150 nan 0.000 0.507 131 L N 0.228 121.280 121.223 -0.286 0.000 2.789 131 L HA 0.561 4.901 4.340 0.000 0.000 0.254 131 L C -3.248 173.431 176.870 -0.318 0.000 0.952 131 L CA -1.825 52.783 54.840 -0.386 0.000 0.942 131 L CB 0.859 42.577 42.059 -0.567 0.000 1.502 131 L HN 0.379 nan 8.230 nan 0.000 0.425 132 P HA 0.150 nan 4.420 nan 0.000 0.273 132 P C -1.174 176.234 177.300 0.179 0.000 1.252 132 P CA -0.270 62.832 63.100 0.003 0.000 0.809 132 P CB 0.374 32.179 31.700 0.175 0.000 1.017 133 L N 2.670 124.058 121.223 0.276 0.000 2.353 133 L HA 0.332 4.672 4.340 0.000 0.000 0.270 133 L C 0.597 177.643 176.870 0.293 0.000 1.003 133 L CA 0.367 55.396 54.840 0.315 0.000 0.862 133 L CB 0.627 42.819 42.059 0.222 0.000 1.221 133 L HN 0.489 nan 8.230 nan 0.000 0.430 134 R N 2.459 123.158 120.500 0.332 0.000 2.170 134 R HA 0.062 4.402 4.340 0.000 0.000 0.153 134 R C -0.271 176.051 176.300 0.037 0.000 0.724 134 R CA -0.042 56.131 56.100 0.122 0.000 1.379 134 R CB -0.025 30.246 30.300 -0.049 0.000 1.439 134 R HN 0.272 nan 8.270 nan 0.000 0.456 135 F N 2.788 122.776 119.950 0.064 0.000 2.677 135 F HA 0.148 4.675 4.527 0.000 0.000 0.358 135 F C 0.903 176.737 175.800 0.056 0.000 1.266 135 F CA -0.088 57.944 58.000 0.054 0.000 1.262 135 F CB 0.281 39.311 39.000 0.050 0.000 1.684 135 F HN -0.264 nan 8.300 nan 0.000 0.671 136 V N 0.244 120.240 119.914 0.137 0.000 2.666 136 V HA 0.300 4.420 4.120 0.000 0.000 0.261 136 V C -2.239 173.893 176.094 0.063 0.000 0.892 136 V CA -1.200 61.165 62.300 0.108 0.000 0.937 136 V CB 0.774 32.658 31.823 0.103 0.000 1.063 136 V HN 0.163 nan 8.190 nan 0.000 0.494 137 P HA -0.005 nan 4.420 nan 0.000 0.215 137 P C 1.560 178.880 177.300 0.033 0.000 1.157 137 P CA 1.941 65.061 63.100 0.033 0.000 0.856 137 P CB 0.377 32.095 31.700 0.030 0.000 0.786 138 V N -5.326 114.613 119.914 0.041 0.000 2.911 138 V HA 0.500 4.620 4.120 0.000 0.000 0.237 138 V C 1.299 177.416 176.094 0.038 0.000 1.156 138 V CA 0.488 62.809 62.300 0.035 0.000 1.180 138 V CB -1.362 30.481 31.823 0.033 0.000 0.932 138 V HN 0.217 nan 8.190 nan 0.000 0.483 139 G N 1.290 110.120 108.800 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 0.547 45.678 45.100 0.051 0.000 1.003 139 G HN 1.397 nan 8.290 nan 0.000 0.503 140 A N -0.448 122.399 122.820 0.045 0.000 2.311 140 A HA 0.782 5.102 4.320 0.000 0.000 0.269 140 A C 1.624 179.235 177.584 0.045 0.000 1.514 140 A CA 0.381 52.442 52.037 0.040 0.000 0.827 140 A CB -0.464 18.559 19.000 0.038 0.000 1.358 140 A HN 2.053 nan 8.150 nan 0.000 0.549 141 V N -0.743 119.198 119.914 0.046 0.000 2.625 141 V HA 0.240 4.360 4.120 0.000 0.000 0.305 141 V C 1.174 177.312 176.094 0.073 0.000 1.055 141 V CA 0.480 62.815 62.300 0.059 0.000 1.209 141 V CB -0.990 30.868 31.823 0.058 0.000 0.877 141 V HN 0.991 nan 8.190 nan 0.000 0.489 142 V N 0.810 120.776 119.914 0.085 0.000 2.607 142 V HA 0.231 4.351 4.120 0.000 0.000 0.228 142 V C 1.423 177.614 176.094 0.162 0.000 1.106 142 V CA 0.956 63.311 62.300 0.093 0.000 1.141 142 V CB -1.242 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 1.266 120.344 119.070 0.014 0.000 2.819 143 H HA -0.181 4.375 4.556 0.000 0.000 0.315 143 H C 0.368 175.703 175.328 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 1.191 nan 8.280 nan 0.000 0.430 144 A N 0.462 123.322 122.820 0.067 0.000 2.353 144 A HA 0.206 4.526 4.320 0.000 0.000 0.211 144 A C 0.737 178.294 177.584 -0.045 0.000 2.295 144 A CA 0.001 52.061 52.037 0.038 0.000 1.379 144 A CB -0.251 18.805 19.000 0.093 0.000 0.809 144 A HN 0.144 nan 8.150 nan 0.000 0.491 145 L N 0.962 122.154 121.223 -0.052 0.000 2.517 145 L HA 0.354 4.694 4.340 0.000 0.000 0.294 145 L C 0.563 177.359 176.870 -0.123 0.000 1.264 145 L CA 0.864 55.656 54.840 -0.081 0.000 0.839 145 L CB -0.004 42.022 42.059 -0.055 0.000 1.098 145 L HN 0.618 nan 8.230 nan 0.000 0.525 146 E N 1.216 121.329 120.200 -0.145 0.000 2.431 146 E HA 0.466 4.816 4.350 0.000 0.000 0.287 146 E C -1.348 175.180 176.600 -0.119 0.000 1.032 146 E CA -0.691 55.618 56.400 -0.151 0.000 0.839 146 E CB 1.105 30.662 29.700 -0.238 0.000 1.218 146 E HN 0.462 nan 8.360 nan 0.000 0.424 147 L N 2.667 123.849 121.223 -0.070 0.000 2.366 147 L HA 0.798 5.138 4.340 0.000 0.000 0.266 147 L C -1.519 175.344 176.870 -0.011 0.000 1.010 147 L CA -0.730 54.090 54.840 -0.034 0.000 0.879 147 L CB 0.931 42.981 42.059 -0.015 0.000 1.228 147 L HN 0.690 nan 8.230 nan 0.000 0.439 148 V N 2.718 122.632 119.914 -0.000 0.000 2.850 148 V HA 0.248 4.368 4.120 0.000 0.000 0.276 148 V C -2.246 173.880 176.094 0.054 0.000 1.467 148 V CA -1.079 61.238 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 0.378 nan 8.190 nan 0.000 0.453 149 P HA -0.135 nan 4.420 nan 0.000 0.202 149 P C 1.675 179.040 177.300 0.109 0.000 1.149 149 P CA 2.552 65.702 63.100 0.084 0.000 0.931 149 P CB -0.040 31.700 31.700 0.067 0.000 0.762 150 G N -0.234 108.613 108.800 0.078 0.000 2.440 150 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 150 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 150 G C 1.214 176.184 174.900 0.116 0.000 1.154 150 G CA 0.851 45.995 45.100 0.073 0.000 0.767 150 G HN 0.327 nan 8.290 nan 0.000 0.552 151 K N -0.490 119.973 120.400 0.105 0.000 2.583 151 K HA 0.558 4.878 4.320 0.000 0.000 0.266 151 K C -0.007 176.692 176.600 0.165 0.000 1.037 151 K CA 0.493 56.862 56.287 0.137 0.000 0.996 151 K CB 0.642 33.206 32.500 0.107 0.000 1.307 151 K HN 0.365 nan 8.250 nan 0.000 0.502 152 G N -1.004 107.862 108.800 0.110 0.000 1.843 152 G HA2 0.510 4.470 3.960 0.000 0.000 0.278 152 G HA3 0.510 4.470 3.960 0.000 0.000 0.278 152 G C -0.945 173.909 174.900 -0.077 0.000 1.708 152 G CA 0.046 45.058 45.100 -0.148 0.000 0.918 152 G HN 0.679 nan 8.290 nan 0.000 0.661 153 A N 1.596 124.358 122.820 -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 -0.076 0.000 1.483 153 A CA 1.747 53.751 52.037 -0.055 0.000 2.456 153 A CB -0.404 18.583 19.000 -0.021 0.000 2.518 153 A HN 1.634 nan 8.150 nan 0.000 1.267 154 Q N -0.947 118.815 119.800 -0.064 0.000 1.509 154 Q HA -0.237 4.103 4.340 0.000 0.000 0.310 154 Q C 0.308 176.264 176.000 -0.073 0.000 0.846 154 Q CA 1.580 57.343 55.803 -0.066 0.000 0.908 154 Q CB -1.929 26.765 28.738 -0.073 0.000 3.004 154 Q HN 1.361 nan 8.270 nan 0.000 0.574 155 L N -0.326 120.846 121.223 -0.085 0.000 2.558 155 L HA 0.290 4.630 4.340 0.000 0.000 0.301 155 L C 0.738 177.548 176.870 -0.101 0.000 1.267 155 L CA 0.964 55.739 54.840 -0.107 0.000 0.854 155 L CB -0.098 41.865 42.059 -0.160 0.000 1.103 155 L HN 0.645 nan 8.230 nan 0.000 0.522 156 A N 1.059 123.820 122.820 -0.099 0.000 2.554 156 A HA 0.380 4.700 4.320 0.000 0.000 0.266 156 A C 0.120 177.676 177.584 -0.047 0.000 0.938 156 A CA -0.585 51.416 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 0.039 120.484 120.500 -0.093 0.000 2.670 157 R HA 0.430 4.770 4.340 0.000 0.000 0.289 157 R C -0.155 176.113 176.300 -0.053 0.000 0.965 157 R CA -0.514 55.552 56.100 -0.058 0.000 0.899 157 R CB 1.328 31.593 30.300 -0.059 0.000 1.173 157 R HN 0.128 nan 8.270 nan 0.000 0.456 158 S N 1.061 116.783 115.700 0.037 0.000 3.811 158 S HA 0.347 4.817 4.470 0.000 0.000 0.205 158 S C -0.548 174.075 174.600 0.038 0.000 1.445 158 S CA -0.251 58.009 58.200 0.100 0.000 1.097 158 S CB -0.664 62.616 63.200 0.134 0.000 1.350 158 S HN 0.580 nan 8.310 nan 0.000 0.471 159 A N 0.853 123.668 122.820 -0.008 0.000 2.414 159 A HA 0.713 5.033 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 0.610 19.591 19.000 -0.032 0.000 1.215 159 A HN 1.276 nan 8.150 nan 0.000 0.430 160 G N 2.370 111.162 108.800 -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 1.174 176.074 174.900 -0.000 0.000 1.248 160 G CA 1.610 46.702 45.100 -0.013 0.000 0.982 160 G HN 2.987 nan 8.290 nan 0.000 0.571 161 T N -3.059 111.475 114.554 -0.033 0.000 3.580 161 T HA 0.292 4.642 4.350 0.000 0.000 0.402 161 T C 0.207 174.929 174.700 0.037 0.000 0.765 161 T CA 1.853 63.935 62.100 -0.030 0.000 2.064 161 T CB -2.428 66.391 68.868 -0.083 0.000 1.724 161 T HN 2.803 nan 8.240 nan 0.000 0.719 162 S N -1.155 114.556 115.700 0.019 0.000 2.511 162 S HA 0.580 5.050 4.470 0.000 0.000 0.283 162 S C -0.563 174.046 174.600 0.015 0.000 1.078 162 S CA -0.495 57.721 58.200 0.028 0.000 0.994 162 S CB 1.129 64.346 63.200 0.029 0.000 1.171 162 S HN 2.004 nan 8.310 nan 0.000 0.444 163 V N 0.206 120.130 119.914 0.017 0.000 2.656 163 V HA 0.739 4.859 4.120 0.000 0.000 0.307 163 V C -0.455 175.647 176.094 0.014 0.000 1.051 163 V CA -0.645 61.661 62.300 0.010 0.000 0.893 163 V CB 1.899 33.724 31.823 0.004 0.000 0.999 163 V HN 0.934 nan 8.190 nan 0.000 0.426 164 Q N 2.359 122.165 119.800 0.009 0.000 2.261 164 Q HA 0.513 4.853 4.340 0.000 0.000 0.252 164 Q C -0.896 175.108 176.000 0.006 0.000 0.915 164 Q CA -0.231 55.577 55.803 0.010 0.000 0.915 164 Q CB 1.833 30.573 28.738 0.004 0.000 1.204 164 Q HN 0.831 nan 8.270 nan 0.000 0.421 165 V N 4.452 124.373 119.914 0.012 0.000 2.439 165 V HA 0.128 4.248 4.120 0.000 0.000 0.282 165 V C 0.355 176.449 176.094 0.001 0.000 1.039 165 V CA -0.575 61.730 62.300 0.008 0.000 0.913 165 V CB 1.433 33.272 31.823 0.027 0.000 0.983 165 V HN 0.778 nan 8.190 nan 0.000 0.460 166 Q N 2.397 122.189 119.800 -0.014 0.000 2.631 166 Q HA 0.333 4.673 4.340 0.000 0.000 0.184 166 Q C 1.344 177.341 176.000 -0.006 0.000 1.157 166 Q CA 0.911 56.705 55.803 -0.016 0.000 1.241 166 Q CB -0.169 28.550 28.738 -0.031 0.000 1.343 166 Q HN 0.842 nan 8.270 nan 0.000 0.671 167 G N -0.079 108.719 108.800 -0.003 0.000 2.830 167 G HA2 0.101 4.061 3.960 0.000 0.000 0.172 167 G HA3 0.101 4.061 3.960 0.000 0.000 0.172 167 G C -0.692 174.228 174.900 0.033 0.000 1.782 167 G CA 0.350 45.458 45.100 0.013 0.000 0.900 167 G HN 0.363 nan 8.290 nan 0.000 0.389 168 K N 0.231 120.657 120.400 0.044 0.000 2.556 168 K HA 0.139 4.458 4.320 0.000 0.000 0.322 168 K C -0.689 175.965 176.600 0.090 0.000 1.420 168 K CA -0.210 56.135 56.287 0.096 0.000 1.044 168 K CB 0.062 32.633 32.500 0.117 0.000 1.427 168 K HN 0.758 nan 8.250 nan 0.000 0.509 169 E N 0.411 120.660 120.200 0.082 0.000 2.538 169 E HA 0.490 4.840 4.350 0.000 0.000 0.232 169 E C -0.509 176.151 176.600 0.100 0.000 0.830 169 E CA -1.085 55.360 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 0.146 nan 8.360 nan 0.000 0.389 170 S N 0.204 115.950 115.700 0.076 0.000 2.589 170 S HA 0.026 4.496 4.470 0.000 0.000 0.265 170 S C 0.036 174.691 174.600 0.092 0.000 1.342 170 S CA 0.342 58.591 58.200 0.082 0.000 1.005 170 S CB -0.001 63.231 63.200 0.054 0.000 0.909 170 S HN 0.761 nan 8.310 nan 0.000 0.555 171 D N -0.736 119.724 120.400 0.100 0.000 2.880 171 D HA -0.222 4.418 4.640 0.000 0.000 0.198 171 D C -0.139 176.270 176.300 0.182 0.000 1.059 171 D CA 1.370 55.427 54.000 0.096 0.000 1.019 171 D CB -1.102 39.729 40.800 0.050 0.000 1.112 171 D HN 0.780 nan 8.370 nan 0.000 0.424 172 Y N -0.653 119.691 120.300 0.073 0.000 2.845 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.144 172 Y C -1.263 174.715 175.900 0.130 0.000 1.742 172 Y CA 0.533 58.690 58.100 0.095 0.000 1.074 172 Y CB -0.771 37.756 38.460 0.111 0.000 1.682 172 Y HN -0.035 nan 8.280 nan 0.000 0.320 173 V N 6.789 126.496 119.914 -0.346 0.000 2.760 173 V HA 0.826 4.946 4.120 0.000 0.000 0.309 173 V C -0.098 175.811 176.094 -0.308 0.000 1.077 173 V CA -0.278 61.844 62.300 -0.296 0.000 0.910 173 V CB 1.866 33.643 31.823 -0.076 0.000 1.008 173 V HN 0.644 nan 8.190 nan 0.000 0.424 174 I N 0.917 121.320 120.570 -0.278 0.000 3.395 174 I HA 0.885 5.055 4.170 0.000 0.000 0.318 174 I C -0.386 175.672 176.117 -0.099 0.000 1.262 174 I CA -1.661 59.538 61.300 -0.169 0.000 0.910 174 I CB 1.443 39.334 38.000 -0.181 0.000 1.329 174 I HN 0.510 nan 8.210 nan 0.000 0.485 175 V N 0.023 119.904 119.914 -0.054 0.000 3.584 175 V HA -0.157 3.963 4.120 0.000 0.000 0.512 175 V C 0.565 176.647 176.094 -0.020 0.000 0.682 175 V CA 0.217 62.500 62.300 -0.028 0.000 2.064 175 V CB -1.221 30.588 31.823 -0.023 0.000 2.486 175 V HN 0.944 nan 8.190 nan 0.000 0.511 176 R N 2.872 123.366 120.500 -0.011 0.000 2.527 176 R HA 0.898 5.238 4.340 0.000 0.000 0.236 176 R C -0.578 175.719 176.300 -0.006 0.000 1.257 176 R CA -0.506 55.590 56.100 -0.006 0.000 1.088 176 R CB 0.395 30.691 30.300 -0.006 0.000 1.396 176 R HN 0.730 nan 8.270 nan 0.000 0.571 177 L N -3.487 117.734 121.223 -0.004 0.000 2.549 177 L HA 0.424 4.764 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 -1.830 53.005 54.840 -0.008 0.000 0.865 177 L CB 0.873 42.928 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 2.625 65.716 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 -4.059 111.637 115.700 -0.007 0.000 2.787 179 S HA 0.288 4.758 4.470 0.000 0.000 0.255 179 S C 0.793 175.396 174.600 0.004 0.000 1.051 179 S CA 0.139 58.337 58.200 -0.003 0.000 1.124 179 S CB 1.138 64.335 63.200 -0.004 0.000 1.104 179 S HN 0.331 nan 8.310 nan 0.000 0.623 180 G N 2.319 111.123 108.800 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 -0.085 174.830 174.900 0.024 0.000 0.974 180 G CA -0.307 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 1.275 121.488 120.200 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 0.526 121.754 121.223 0.009 0.000 4.739 182 L HA -0.317 4.023 4.340 0.000 0.000 0.437 182 L C 1.083 178.020 176.870 0.113 0.000 1.117 182 L CA 1.834 56.683 54.840 0.015 0.000 0.970 182 L CB -1.608 40.408 42.059 -0.071 0.000 1.965 182 L HN 0.685 nan 8.230 nan 0.000 0.872 183 R N 0.402 120.959 120.500 0.095 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 -0.623 55.537 56.100 0.100 0.000 1.427 183 R CB -0.153 30.190 30.300 0.071 0.000 1.339 183 R HN 0.189 nan 8.270 nan 0.000 0.720 184 R N 1.251 121.794 120.500 0.071 0.000 2.614 184 R HA -0.020 4.320 4.340 0.000 0.000 0.335 184 R C -0.170 176.145 176.300 0.024 0.000 0.859 184 R CA 0.130 56.249 56.100 0.033 0.000 1.123 184 R CB 0.125 30.449 30.300 0.039 0.000 0.887 184 R HN 0.246 nan 8.270 nan 0.000 0.407 185 V N 2.862 122.778 119.914 0.003 0.000 2.617 185 V HA 0.087 4.207 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 -0.860 61.450 62.300 0.016 0.000 0.964 185 V CB 1.292 33.117 31.823 0.003 0.000 1.004 185 V HN 0.698 nan 8.190 nan 0.000 0.466 186 H N 2.060 121.113 119.070 -0.030 0.000 2.679 186 H HA 0.568 5.124 4.556 0.000 0.000 0.369 186 H C -0.115 175.212 175.328 -0.000 0.000 1.178 186 H CA 0.756 56.789 56.048 -0.024 0.000 1.419 186 H CB 1.060 30.836 29.762 0.023 0.000 1.458 186 H HN 0.779 nan 8.280 nan 0.000 0.605 187 S N 2.486 117.779 115.700 -0.678 0.000 2.543 187 S HA 0.309 4.779 4.470 0.000 0.000 0.273 187 S C -1.374 173.115 174.600 -0.185 0.000 1.152 187 S CA -0.640 57.328 58.200 -0.387 0.000 0.910 187 S CB 0.803 63.914 63.200 -0.148 0.000 1.105 187 S HN 0.859 nan 8.310 nan 0.000 0.465 188 E N 3.344 123.485 120.200 -0.100 0.000 3.152 188 E HA 0.375 4.725 4.350 0.000 0.000 0.320 188 E C -0.805 175.837 176.600 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 0.040 0.000 1.351 188 E HN 0.739 nan 8.360 nan 0.000 0.391 189 C N 0.450 119.807 119.300 0.095 0.000 3.973 189 C HA 0.656 5.116 4.460 0.000 0.000 0.131 189 C C -1.154 174.006 174.990 0.282 0.000 3.088 189 C CA -0.152 58.961 59.018 0.159 0.000 1.591 189 C CB 0.469 28.227 27.740 0.030 0.000 3.354 189 C HN 0.699 nan 8.230 nan 0.000 0.446 190 Y N -0.516 119.800 120.300 0.025 0.000 2.952 190 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 190 Y C -0.617 175.299 175.900 0.028 0.000 1.388 190 Y CA -0.335 57.778 58.100 0.022 0.000 1.097 190 Y CB 0.189 38.651 38.460 0.003 0.000 1.732 190 Y HN 1.206 nan 8.280 nan 0.000 0.431 191 A N -0.217 122.705 122.820 0.169 0.000 4.056 191 A HA 0.558 4.878 4.320 0.000 0.000 0.277 191 A C -0.295 177.412 177.584 0.204 0.000 1.037 191 A CA 0.126 52.200 52.037 0.061 0.000 0.572 191 A CB 0.435 19.448 19.000 0.021 0.000 1.685 191 A HN 1.252 nan 8.150 nan 0.000 0.799 192 T N -0.124 114.512 114.554 0.137 0.000 3.058 192 T HA 0.344 4.694 4.350 0.000 0.000 0.278 192 T C 0.365 175.123 174.700 0.097 0.000 0.974 192 T CA 0.671 62.849 62.100 0.130 0.000 0.893 192 T CB -0.790 68.155 68.868 0.129 0.000 1.138 192 T HN 1.609 nan 8.240 nan 0.000 0.529 193 I N 1.587 122.214 120.570 0.094 0.000 4.719 193 I HA -0.131 4.039 4.170 0.000 0.000 0.126 193 I C -0.187 175.969 176.117 0.066 0.000 1.154 193 I CA 0.799 62.147 61.300 0.080 0.000 2.669 193 I CB -0.708 37.337 38.000 0.075 0.000 1.842 193 I HN 0.440 nan 8.210 nan 0.000 0.327 194 G N 4.479 113.320 108.800 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 -0.263 44.855 45.100 0.030 0.000 0.798 194 G HN 1.160 nan 8.290 nan 0.000 0.504 195 A N -0.717 122.099 122.820 -0.007 0.000 2.262 195 A HA 0.628 4.948 4.320 0.000 0.000 0.275 195 A C 1.569 179.125 177.584 -0.047 0.000 1.402 195 A CA 0.788 52.827 52.037 0.004 0.000 0.817 195 A CB 0.195 19.194 19.000 -0.002 0.000 1.271 195 A HN 1.762 nan 8.150 nan 0.000 0.520 196 V N -1.328 118.602 119.914 0.027 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 63.894 62.300 0.091 0.000 1.119 196 V CB -0.482 31.474 31.823 0.222 0.000 0.838 196 V HN 2.413 nan 8.190 nan 0.000 0.470 197 G N 1.855 110.660 108.800 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 -0.031 174.897 174.900 0.047 0.000 0.936 197 G CA 0.293 45.401 45.100 0.013 0.000 0.748 197 G HN 0.991 nan 8.290 nan 0.000 0.408 198 N N -0.504 118.215 118.700 0.032 0.000 2.610 198 N HA -0.149 4.591 4.740 0.000 0.000 0.271 198 N C 1.677 177.231 175.510 0.072 0.000 1.146 198 N CA 0.696 53.773 53.050 0.044 0.000 0.711 198 N CB -0.697 37.814 38.487 0.040 0.000 0.883 198 N HN 1.715 nan 8.380 nan 0.000 0.548 199 A N 1.368 124.192 122.820 0.006 0.000 1.837 199 A HA -0.247 4.073 4.320 0.000 0.000 0.216 199 A C 1.939 179.513 177.584 -0.017 0.000 1.210 199 A CA 1.882 53.914 52.037 -0.009 0.000 0.632 199 A CB -0.423 18.539 19.000 -0.063 0.000 0.843 199 A HN 0.691 nan 8.150 nan 0.000 0.448 200 E N 0.302 120.444 120.200 -0.097 0.000 2.187 200 E HA -0.266 4.084 4.350 0.000 0.000 0.199 200 E C 0.353 176.967 176.600 0.023 0.000 1.004 200 E CA 1.262 57.617 56.400 -0.074 0.000 0.813 200 E CB -0.491 29.113 29.700 -0.160 0.000 0.736 200 E HN 0.668 nan 8.360 nan 0.000 0.468 201 H N 0.125 119.177 119.070 -0.029 0.000 3.524 201 H HA 0.057 4.613 4.556 0.000 0.000 0.242 201 H C 0.640 175.977 175.328 0.015 0.000 1.328 201 H CA 1.059 57.111 56.048 0.008 0.000 1.534 201 H CB -0.076 29.698 29.762 0.021 0.000 1.689 201 H HN -0.004 nan 8.280 nan 0.000 0.537 202 K N 1.912 122.191 120.400 -0.200 0.000 2.532 202 K HA 0.100 4.420 4.320 0.000 0.000 0.169 202 K C 0.140 176.660 176.600 -0.134 0.000 1.870 202 K CA 0.128 56.313 56.287 -0.169 0.000 1.217 202 K CB 0.385 32.844 32.500 -0.068 0.000 1.863 202 K HN 0.406 nan 8.250 nan 0.000 0.566 203 N N 0.937 119.580 118.700 -0.095 0.000 2.307 203 N HA 0.134 4.874 4.740 0.000 0.000 0.248 203 N C -0.937 174.561 175.510 -0.022 0.000 1.322 203 N CA -0.169 52.851 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 0.254 nan 8.380 nan 0.000 0.498 204 I N 1.981 122.530 120.570 -0.035 0.000 2.664 204 I HA -0.026 4.144 4.170 0.000 0.000 0.284 204 I C 0.752 176.902 176.117 0.056 0.000 1.154 204 I CA 0.040 61.365 61.300 0.041 0.000 1.402 204 I CB 0.470 38.537 38.000 0.112 0.000 1.395 204 I HN -0.223 nan 8.210 nan 0.000 0.545 205 V N 8.093 128.065 119.914 0.095 0.000 3.212 205 V HA -0.172 3.948 4.120 0.000 0.000 0.280 205 V C 0.160 176.306 176.094 0.087 0.000 1.369 205 V CA 0.746 63.121 62.300 0.126 0.000 1.428 205 V CB 0.514 32.495 31.823 0.262 0.000 0.980 205 V HN 0.640 nan 8.190 nan 0.000 0.527 206 L N 4.290 125.525 121.223 0.020 0.000 2.286 206 L HA 0.703 5.043 4.340 0.000 0.000 0.265 206 L C 1.142 177.888 176.870 -0.206 0.000 1.012 206 L CA 0.803 55.613 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 0.679 nan 8.230 nan 0.000 0.438 207 G N 0.204 108.883 108.800 -0.203 0.000 2.813 207 G HA2 -0.030 3.930 3.960 0.000 0.000 0.208 207 G HA3 -0.030 3.930 3.960 0.000 0.000 0.208 207 G C 0.487 175.157 174.900 -0.384 0.000 1.395 207 G CA 0.897 45.804 45.100 -0.323 0.000 0.849 207 G HN 0.691 nan 8.290 nan 0.000 0.617 208 K N -1.146 119.118 120.400 -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 -0.309 55.869 56.287 -0.181 0.000 1.218 208 K CB 1.100 33.519 32.500 -0.135 0.000 1.961 208 K HN 0.394 nan 8.250 nan 0.000 0.851 209 A N -0.506 122.258 122.820 -0.093 0.000 2.335 209 A HA 0.655 4.975 4.320 0.000 0.000 0.304 209 A C -0.069 177.477 177.584 -0.064 0.000 1.118 209 A CA -0.241 51.757 52.037 -0.064 0.000 0.757 209 A CB 0.873 19.840 19.000 -0.054 0.000 1.188 209 A HN 1.096 nan 8.150 nan 0.000 0.460 210 G N 0.918 109.688 108.800 -0.051 0.000 2.325 210 G HA2 0.212 4.172 3.960 0.000 0.000 0.214 210 G HA3 0.212 4.172 3.960 0.000 0.000 0.214 210 G C -0.270 174.584 174.900 -0.077 0.000 1.087 210 G CA 0.010 45.063 45.100 -0.078 0.000 0.811 210 G HN 1.285 nan 8.290 nan 0.000 0.486 211 R N -0.283 120.200 120.500 -0.030 0.000 2.485 211 R HA 0.463 4.803 4.340 0.000 0.000 0.250 211 R C 0.503 176.814 176.300 0.019 0.000 0.688 211 R CA 1.017 57.106 56.100 -0.019 0.000 0.904 211 R CB -0.451 29.828 30.300 -0.034 0.000 1.367 211 R HN 0.625 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 0.046 58.288 58.200 0.069 0.000 1.276 212 S CB -0.139 63.083 63.200 0.035 0.000 1.471 212 S HN 0.346 nan 8.310 nan 0.000 0.439 213 R N 1.651 122.220 120.500 0.114 0.000 3.688 213 R HA 0.387 4.727 4.340 0.000 0.000 0.194 213 R C 0.477 176.953 176.300 0.293 0.000 1.677 213 R CA 0.043 56.232 56.100 0.149 0.000 1.351 213 R CB -0.492 29.869 30.300 0.102 0.000 1.338 213 R HN 0.591 nan 8.270 nan 0.000 0.731 214 W N 1.269 122.585 121.300 0.026 0.000 1.218 214 W HA -0.113 4.547 4.660 0.000 0.000 0.138 214 W C -1.195 175.353 176.519 0.047 0.000 0.595 214 W CA -0.290 57.074 57.345 0.032 0.000 0.571 214 W CB -0.344 29.117 29.460 0.003 0.000 0.552 214 W HN 0.289 nan 8.180 nan 0.000 0.479 215 L N 3.121 124.554 121.223 0.350 0.000 2.803 215 L HA 0.481 4.821 4.340 0.000 0.000 0.241 215 L C 1.386 178.346 176.870 0.150 0.000 1.404 215 L CA 2.145 57.123 54.840 0.230 0.000 1.211 215 L CB -0.452 41.699 42.059 0.153 0.000 1.585 215 L HN 0.370 nan 8.230 nan 0.000 0.430 216 G N -1.603 107.280 108.800 0.139 0.000 3.638 216 G HA2 -0.150 3.810 3.960 0.000 0.000 0.196 216 G HA3 -0.150 3.810 3.960 0.000 0.000 0.196 216 G C 0.533 175.470 174.900 0.061 0.000 1.315 216 G CA -0.561 44.590 45.100 0.085 0.000 0.944 216 G HN 0.312 nan 8.290 nan 0.000 0.434 217 R N -0.353 120.189 120.500 0.071 0.000 3.228 217 R HA 0.898 5.238 4.340 0.000 0.000 0.229 217 R C -0.707 175.644 176.300 0.084 0.000 1.583 217 R CA -0.525 55.610 56.100 0.059 0.000 1.035 217 R CB 0.590 30.920 30.300 0.050 0.000 1.696 217 R HN 0.114 nan 8.270 nan 0.000 0.523 218 K N 0.479 120.950 120.400 0.119 0.000 2.498 218 K HA 0.357 4.677 4.320 0.000 0.000 0.254 218 K C -2.646 174.115 176.600 0.269 0.000 0.933 218 K CA -2.207 54.189 56.287 0.181 0.000 0.806 218 K CB 1.882 34.508 32.500 0.209 0.000 1.301 218 K HN 0.229 nan 8.250 nan 0.000 0.432 219 P HA -0.109 nan 4.420 nan 0.000 0.169 219 P C -1.214 175.761 177.300 -0.541 0.000 0.959 219 P CA 0.932 63.929 63.100 -0.171 0.000 1.293 219 P CB -0.448 31.169 31.700 -0.139 0.000 1.566 220 H N 1.077 120.096 119.070 -0.085 0.000 2.717 220 H HA 0.669 5.225 4.556 0.000 0.000 0.366 220 H C -0.045 175.223 175.328 -0.100 0.000 1.132 220 H CA -0.622 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 2.330 122.117 119.800 -0.022 0.000 4.018 221 Q HA 0.194 4.534 4.340 0.000 0.000 0.141 221 Q C -1.306 174.653 176.000 -0.068 0.000 0.839 221 Q CA -0.333 55.447 55.803 -0.038 0.000 0.928 221 Q CB 0.110 28.826 28.738 -0.038 0.000 1.522 221 Q HN 0.617 nan 8.270 nan 0.000 0.507 222 R N 0.060 120.514 120.500 -0.076 0.000 3.415 222 R HA 0.999 5.339 4.340 0.000 0.000 0.229 222 R C -0.108 176.120 176.300 -0.120 0.000 1.651 222 R CA -0.499 55.538 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 0.631 nan 8.270 nan 0.000 0.534 223 G N -0.521 108.179 108.800 -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 -0.802 173.887 174.900 -0.352 0.000 1.523 223 G CA -0.059 44.907 45.100 -0.225 0.000 0.972 223 G HN 0.860 nan 8.290 nan 0.000 0.667 224 S N -1.082 114.203 115.700 -0.692 0.000 3.432 224 S HA 0.165 4.635 4.470 0.000 0.000 0.521 224 S C 1.708 175.977 174.600 -0.551 0.000 0.696 224 S CA 1.177 58.728 58.200 -1.083 0.000 1.382 224 S CB -1.043 61.897 63.200 -0.432 0.000 0.981 224 S HN 2.525 nan 8.310 nan 0.000 0.813 225 A N 6.369 128.898 122.820 -0.485 0.000 2.067 225 A HA 0.149 4.469 4.320 0.000 0.000 0.219 225 A C 1.563 179.137 177.584 -0.016 0.000 1.158 225 A CA 1.531 53.434 52.037 -0.224 0.000 0.661 225 A CB -0.381 18.339 19.000 -0.467 0.000 0.801 225 A HN 2.103 nan 8.150 nan 0.000 0.452 226 M N -0.853 118.825 119.600 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 1.218 56.589 55.300 0.119 0.000 0.449 226 M CB -1.885 30.740 32.600 0.042 0.000 1.436 226 M HN 0.629 nan 8.290 nan 0.000 0.912 227 N N 0.510 119.315 118.700 0.175 0.000 2.291 227 N HA 0.247 4.987 4.740 0.000 0.000 0.244 227 N C -2.390 173.200 175.510 0.132 0.000 1.216 227 N CA -1.129 52.013 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 0.306 nan 8.380 nan 0.000 0.515 228 P HA -0.213 nan 4.420 nan 0.000 0.169 228 P C -0.137 177.196 177.300 0.056 0.000 0.878 228 P CA 0.822 63.961 63.100 0.064 0.000 0.999 228 P CB 0.140 31.870 31.700 0.049 0.000 1.234 229 V N 0.777 120.717 119.914 0.043 0.000 4.573 229 V HA -0.045 4.075 4.120 0.000 0.000 0.157 229 V C 0.508 176.597 176.094 -0.008 0.000 1.413 229 V CA 1.113 63.429 62.300 0.027 0.000 0.833 229 V CB 0.085 31.937 31.823 0.048 0.000 0.926 229 V HN 0.543 nan 8.190 nan 0.000 0.613 230 D N -2.132 118.247 120.400 -0.036 0.000 2.475 230 D HA 0.145 4.785 4.640 0.000 0.000 0.306 230 D C 0.162 176.287 176.300 -0.291 0.000 1.304 230 D CA 0.068 53.980 54.000 -0.146 0.000 0.862 230 D CB -0.071 40.626 40.800 -0.172 0.000 1.306 230 D HN 0.504 nan 8.370 nan 0.000 0.494 231 H N 1.084 120.140 119.070 -0.024 0.000 2.736 231 H HA 0.324 4.880 4.556 0.000 0.000 0.271 231 H C -1.999 173.229 175.328 -0.166 0.000 1.184 231 H CA -1.225 54.757 56.048 -0.110 0.000 1.378 231 H CB 2.185 32.030 29.762 0.138 0.000 1.428 231 H HN -0.062 nan 8.280 nan 0.000 0.500 232 P HA -0.117 nan 4.420 nan 0.000 0.215 232 P C 0.043 177.333 177.300 -0.017 0.000 1.157 232 P CA 0.932 63.972 63.100 -0.100 0.000 0.859 232 P CB -0.060 31.573 31.700 -0.112 0.000 0.786 233 H N 0.285 119.406 119.070 0.084 0.000 3.426 233 H HA 0.393 4.949 4.556 0.000 0.000 0.218 233 H C 0.711 176.062 175.328 0.039 0.000 0.938 233 H CA -0.256 55.824 56.048 0.055 0.000 1.380 233 H CB -1.762 28.029 29.762 0.048 0.000 1.571 233 H HN 0.251 nan 8.280 nan 0.000 0.524 234 G N 0.877 109.778 108.800 0.169 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 -0.415 44.749 45.100 0.107 0.000 1.187 234 G HN 1.318 nan 8.290 nan 0.000 0.599 235 G N -0.313 108.518 108.800 0.053 0.000 3.937 235 G HA2 0.685 4.645 3.960 0.000 0.000 0.232 235 G HA3 0.685 4.645 3.960 0.000 0.000 0.232 235 G C 0.305 175.224 174.900 0.031 0.000 3.605 235 G CA 0.971 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 -0.728 108.089 108.800 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 0.439 175.349 174.900 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 -0.416 119.793 120.200 0.014 0.000 2.265 237 E HA 0.041 4.391 4.350 0.000 0.000 0.196 237 E C 1.547 178.153 176.600 0.010 0.000 0.996 237 E CA 1.336 57.742 56.400 0.011 0.000 0.832 237 E CB 0.323 30.029 29.700 0.010 0.000 0.756 237 E HN 1.036 nan 8.360 nan 0.000 0.491 238 G N 0.635 109.442 108.800 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 0.054 174.961 174.900 0.011 0.000 0.836 238 G CA -0.429 44.676 45.100 0.010 0.000 1.033 238 G HN 0.156 nan 8.290 nan 0.000 0.759 239 R N -0.732 119.777 120.500 0.014 0.000 3.055 239 R HA 0.918 5.258 4.340 0.000 0.000 0.231 239 R C 0.650 176.964 176.300 0.023 0.000 1.443 239 R CA -0.078 56.032 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 -1.508 113.061 114.554 0.025 0.000 2.980 240 T HA 0.312 4.662 4.350 0.000 0.000 0.252 240 T C 0.872 175.592 174.700 0.033 0.000 0.962 240 T CA 0.168 62.289 62.100 0.035 0.000 0.932 240 T CB 0.366 69.258 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 -0.027 45.086 45.100 0.022 0.000 0.993 241 G HN 0.962 nan 8.290 nan 0.000 0.553 242 A N -0.666 122.168 122.820 0.023 0.000 2.246 242 A HA 0.883 5.203 4.320 0.000 0.000 0.291 242 A C 1.155 178.756 177.584 0.029 0.000 1.103 242 A CA 0.995 53.046 52.037 0.024 0.000 0.844 242 A CB 0.758 19.769 19.000 0.019 0.000 1.136 242 A HN 2.888 nan 8.150 nan 0.000 0.500 243 G N 0.329 109.146 108.800 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 -0.205 174.720 174.900 0.042 0.000 1.143 243 G CA -0.740 44.380 45.100 0.033 0.000 1.277 243 G HN 0.662 nan 8.290 nan 0.000 0.599 244 R N 0.564 121.087 120.500 0.039 0.000 3.385 244 R HA 0.198 4.538 4.340 0.000 0.000 0.236 244 R C 0.783 177.118 176.300 0.058 0.000 1.663 244 R CA -0.081 56.046 56.100 0.045 0.000 1.444 244 R CB -0.205 30.118 30.300 0.038 0.000 1.218 244 R HN 0.393 nan 8.270 nan 0.000 0.575 245 V N 2.950 122.901 119.914 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 -1.204 61.140 62.300 0.073 0.000 0.945 245 V CB 1.956 33.800 31.823 0.035 0.000 0.993 245 V HN 0.157 nan 8.190 nan 0.000 0.464 246 P HA 0.234 nan 4.420 nan 0.000 0.208 246 P C -0.298 177.140 177.300 0.231 0.000 1.131 246 P CA 0.401 63.597 63.100 0.161 0.000 0.906 246 P CB 1.377 33.146 31.700 0.115 0.000 0.764 247 V N -0.319 119.704 119.914 0.181 0.000 2.809 247 V HA 0.130 4.250 4.120 0.000 0.000 0.290 247 V C -0.662 175.535 176.094 0.171 0.000 1.305 247 V CA -0.322 62.094 62.300 0.195 0.000 0.939 247 V CB 1.130 33.095 31.823 0.237 0.000 1.081 247 V HN 0.219 nan 8.190 nan 0.000 0.439 248 T N 6.086 120.649 114.554 0.014 0.000 3.803 248 T HA -0.100 4.250 4.350 0.000 0.000 0.376 248 T C -1.984 172.798 174.700 0.136 0.000 0.761 248 T CA 0.541 62.666 62.100 0.042 0.000 1.962 248 T CB -1.314 67.629 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 0.137 177.539 177.300 0.170 0.000 0.492 249 P CA 0.833 63.993 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 1.777 123.076 121.300 -0.001 0.000 3.005 250 W HA 0.357 5.017 4.660 0.000 0.000 0.374 250 W C 0.712 177.240 176.519 0.014 0.000 1.076 250 W CA 0.997 58.347 57.345 0.008 0.000 1.794 250 W CB 0.469 29.942 29.460 0.022 0.000 1.113 250 W HN 0.463 nan 8.180 nan 0.000 0.584 251 G N 3.788 112.729 108.800 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 0.928 175.924 174.900 0.160 0.000 0.807 251 G CA 0.241 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 0.981 121.453 120.400 0.121 0.000 2.074 252 K HA -0.055 4.265 4.320 0.000 0.000 0.209 252 K C -0.288 176.356 176.600 0.073 0.000 1.048 252 K CA 1.820 58.160 56.287 0.088 0.000 0.926 252 K CB -1.045 31.496 32.500 0.070 0.000 0.713 252 K HN 0.577 nan 8.250 nan 0.000 0.444 253 P HA 0.060 nan 4.420 nan 0.000 0.275 253 P C 0.900 178.235 177.300 0.058 0.000 1.270 253 P CA 0.063 63.194 63.100 0.053 0.000 0.791 253 P CB 0.261 31.988 31.700 0.044 0.000 1.089 254 T N -0.209 114.372 114.554 0.046 0.000 2.469 254 T HA -0.261 4.089 4.350 0.000 0.000 0.254 254 T C 0.823 175.553 174.700 0.050 0.000 1.214 254 T CA 2.068 64.195 62.100 0.044 0.000 1.202 254 T CB -0.720 68.168 68.868 0.033 0.000 0.864 254 T HN 0.419 nan 8.240 nan 0.000 0.408 255 K N -0.079 120.345 120.400 0.040 0.000 3.495 255 K HA -0.141 4.179 4.320 0.000 0.000 0.315 255 K C 0.744 177.359 176.600 0.026 0.000 1.301 255 K CA 1.071 57.377 56.287 0.033 0.000 0.985 255 K CB -1.910 30.616 32.500 0.044 0.000 1.244 255 K HN 0.950 nan 8.250 nan 0.000 0.433 256 G N -1.233 107.584 108.800 0.028 0.000 2.633 256 G HA2 -0.168 3.792 3.960 0.000 0.000 0.263 256 G HA3 -0.168 3.792 3.960 0.000 0.000 0.263 256 G C 0.283 175.198 174.900 0.025 0.000 1.310 256 G CA 0.269 45.382 45.100 0.022 0.000 0.914 256 G HN 0.530 nan 8.290 nan 0.000 0.569 257 L N -2.614 118.618 121.223 0.016 0.000 2.225 257 L HA 0.324 4.664 4.340 0.000 0.000 0.274 257 L C -0.288 176.585 176.870 0.006 0.000 0.571 257 L CA -0.681 54.167 54.840 0.014 0.000 1.210 257 L CB -0.044 42.032 42.059 0.030 0.000 1.661 257 L HN 0.657 nan 8.230 nan 0.000 0.348 258 K N 1.539 121.944 120.400 0.009 0.000 2.524 258 K HA 0.328 4.648 4.320 0.000 0.000 0.279 258 K C -0.702 175.898 176.600 -0.000 0.000 0.993 258 K CA 0.732 57.022 56.287 0.004 0.000 1.030 258 K CB 0.381 32.886 32.500 0.009 0.000 0.891 258 K HN 0.620 nan 8.250 nan 0.000 0.488 259 T N 0.780 115.331 114.554 -0.005 0.000 2.646 259 T HA 0.301 4.651 4.350 0.000 0.000 0.297 259 T C 0.184 174.877 174.700 -0.012 0.000 1.363 259 T CA -0.991 61.103 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 0.480 120.970 120.500 -0.016 0.000 3.950 260 R HA -0.194 4.146 4.340 0.000 0.000 0.351 260 R C 0.350 176.643 176.300 -0.013 0.000 0.245 260 R CA 2.068 58.159 56.100 -0.016 0.000 1.155 260 R CB -1.421 28.871 30.300 -0.014 0.000 0.980 260 R HN 1.011 nan 8.270 nan 0.000 0.569 261 R N 0.267 120.761 120.500 -0.009 0.000 3.683 261 R HA -0.147 4.194 4.340 0.000 0.000 0.557 261 R C -0.942 175.356 176.300 -0.004 0.000 0.304 261 R CA 1.974 58.071 56.100 -0.005 0.000 1.724 261 R CB -0.329 29.970 30.300 -0.002 0.000 1.069 261 R HN 0.528 nan 8.270 nan 0.000 0.564 262 K N 2.736 123.136 120.400 0.001 0.000 2.218 262 K HA 0.378 4.698 4.320 0.000 0.000 0.276 262 K C 0.330 176.934 176.600 0.007 0.000 1.022 262 K CA 0.050 56.338 56.287 0.002 0.000 0.946 262 K CB 0.953 33.457 32.500 0.008 0.000 1.000 262 K HN 0.668 nan 8.250 nan 0.000 0.468 263 R N 1.541 122.044 120.500 0.006 0.000 3.853 263 R HA -0.259 4.081 4.340 0.000 0.000 0.500 263 R C -1.136 175.166 176.300 0.003 0.000 0.241 263 R CA 1.061 57.169 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 -0.917 119.485 120.400 0.003 0.000 3.077 264 K HA -0.221 4.099 4.320 0.000 0.000 0.264 264 K C -0.049 176.538 176.600 -0.021 0.000 1.008 264 K CA 1.481 57.762 56.287 -0.009 0.000 0.740 264 K CB -1.529 30.967 32.500 -0.006 0.000 1.273 264 K HN 0.795 nan 8.250 nan 0.000 0.477 265 T N -5.048 109.493 114.554 -0.022 0.000 3.253 265 T HA 0.212 4.562 4.350 0.000 0.000 0.299 265 T C 0.396 175.077 174.700 -0.031 0.000 0.927 265 T CA 0.118 62.201 62.100 -0.028 0.000 0.926 265 T CB 1.043 69.897 68.868 -0.022 0.000 1.183 265 T HN 0.097 nan 8.240 nan 0.000 0.557 266 S N 0.794 116.478 115.700 -0.027 0.000 2.923 266 S HA 0.169 4.639 4.470 0.000 0.000 0.193 266 S C -1.356 173.241 174.600 -0.006 0.000 0.775 266 S CA -0.192 57.995 58.200 -0.022 0.000 1.205 266 S CB 0.067 63.257 63.200 -0.017 0.000 1.330 266 S HN 0.290 nan 8.310 nan 0.000 0.555 267 D N 1.529 121.923 120.400 -0.011 0.000 2.938 267 D HA 0.379 5.019 4.640 0.000 0.000 0.369 267 D C 0.533 176.829 176.300 -0.007 0.000 1.301 267 D CA -0.221 53.786 54.000 0.010 0.000 0.805 267 D CB 0.300 41.114 40.800 0.022 0.000 1.161 267 D HN 0.208 nan 8.370 nan 0.000 0.474 268 R N -0.368 120.095 120.500 -0.062 0.000 3.038 268 R HA 0.398 4.738 4.340 0.000 0.000 0.263 268 R C 0.093 176.370 176.300 -0.038 0.000 1.208 268 R CA -0.084 55.913 56.100 -0.172 0.000 1.116 268 R CB -0.072 29.958 30.300 -0.450 0.000 1.045 268 R HN 0.090 nan 8.270 nan 0.000 0.549 269 F N 0.266 120.216 119.950 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 0.321 58.321 58.000 -0.000 0.000 1.099 269 F CB -0.818 38.181 39.000 -0.002 0.000 1.521 269 F HN 0.470 nan 8.300 nan 0.000 0.783 270 I N -1.259 119.399 120.570 0.148 0.000 4.442 270 I HA 0.270 4.440 4.170 0.000 0.000 0.331 270 I C 0.276 176.436 176.117 0.072 0.000 1.364 270 I CA -0.046 61.308 61.300 0.089 0.000 1.207 270 I CB -0.721 37.308 38.000 0.049 0.000 1.298 270 I HN -0.039 nan 8.210 nan 0.000 0.463 271 V N 3.720 123.688 119.914 0.089 0.000 2.720 271 V HA 0.081 4.201 4.120 0.000 0.000 0.307 271 V C 1.076 177.200 176.094 0.050 0.000 1.071 271 V CA 1.055 63.395 62.300 0.067 0.000 1.199 271 V CB 0.194 32.065 31.823 0.080 0.000 0.900 271 V HN 0.675 nan 8.190 nan 0.000 0.494 272 T N 4.377 118.953 114.554 0.036 0.000 2.874 272 T HA 0.601 4.951 4.350 0.000 0.000 0.321 272 T C -0.073 174.640 174.700 0.022 0.000 1.075 272 T CA -0.576 61.540 62.100 0.026 0.000 0.966 272 T CB 0.674 69.555 68.868 0.021 0.000 1.001 272 T HN 0.920 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