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 2ppg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDRVKKIESF TLTLPRXXXX XXXXXXXXXP NGRGYLVRKA NRTVYPTFDR DATA SEQUENCE SVLVRIETEN GAVGWGETYG LVAPRATXEI IDDLLADFTI GRDPFDAAAI DATA SEQUENCE HDDLYDLXRV RGYTGGFYVD ALAAIDIALW DLAGKLAGLP VCKLLGGQRR DATA SEQUENCE DRIAAYISGL PEDTRAKRAE LAAAWQAKGF SSFKFASPXX XXXVAKEXEI DATA SEQUENCE LRERLGPAVR IACDXHWAHT ASEAVALIKA XEPHGLWFAE APVRTEDIDG DATA SEQUENCE LARVAASVST AIAVGEEWRT VHDXVPRVAR RALAIVQPEX GHKGITQFXR DATA SEQUENCE IGAYAHVHHI KVIPHATIGA GIFLAASLQA SAALANVDCH EFQHSIFEPN DATA SEQUENCE RRLLVGDXDC LNGEYVVPTG PGLGVEPSKE AQGLLKKH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.238 63.200 0.063 0.000 0.593 3 D N 1.663 122.108 120.400 0.075 0.000 2.283 3 D HA 0.570 5.222 4.640 0.019 0.000 0.248 3 D C 0.183 176.488 176.300 0.008 0.000 1.072 3 D CA -0.165 53.852 54.000 0.030 0.000 0.929 3 D CB 1.012 41.822 40.800 0.016 0.000 1.182 3 D HN 0.641 nan 8.370 nan 0.000 0.433 4 R N 0.886 121.380 120.500 -0.010 0.000 2.837 4 R HA 0.458 4.810 4.340 0.019 0.000 0.271 4 R C -0.834 175.442 176.300 -0.039 0.000 0.993 4 R CA -1.124 54.962 56.100 -0.023 0.000 0.931 4 R CB 1.810 32.104 30.300 -0.009 0.000 1.206 4 R HN 0.167 nan 8.270 nan 0.000 0.474 5 V N 2.844 122.729 119.914 -0.049 0.000 2.509 5 V HA -0.087 4.044 4.120 0.019 0.000 0.297 5 V C 1.257 177.325 176.094 -0.044 0.000 1.014 5 V CA 0.906 63.174 62.300 -0.053 0.000 1.127 5 V CB 0.770 32.562 31.823 -0.053 0.000 0.925 5 V HN 0.800 nan 8.190 nan 0.000 0.480 6 K N 4.275 124.647 120.400 -0.047 0.000 2.329 6 K HA 0.226 4.558 4.320 0.019 0.000 0.198 6 K C 0.655 177.229 176.600 -0.044 0.000 1.085 6 K CA 0.228 56.490 56.287 -0.041 0.000 0.961 6 K CB 0.405 32.883 32.500 -0.036 0.000 0.971 6 K HN 0.653 nan 8.250 nan 0.000 0.502 7 K N 0.703 121.072 120.400 -0.052 0.000 2.557 7 K HA 0.299 4.630 4.320 0.019 0.000 0.261 7 K C -1.895 174.668 176.600 -0.063 0.000 0.932 7 K CA -0.636 55.620 56.287 -0.052 0.000 0.829 7 K CB 1.549 34.023 32.500 -0.044 0.000 1.358 7 K HN 0.029 nan 8.250 nan 0.000 0.430 8 I N 2.959 123.494 120.570 -0.060 0.000 2.500 8 I HA 0.277 4.459 4.170 0.019 0.000 0.286 8 I C -1.077 174.992 176.117 -0.080 0.000 1.063 8 I CA -0.534 60.727 61.300 -0.064 0.000 1.062 8 I CB 2.239 40.212 38.000 -0.046 0.000 1.223 8 I HN 0.621 nan 8.210 nan 0.000 0.435 9 E N 4.081 124.220 120.200 -0.101 0.000 2.238 9 E HA 0.587 4.948 4.350 0.019 0.000 0.267 9 E C -1.042 175.373 176.600 -0.309 0.000 0.887 9 E CA -0.736 55.520 56.400 -0.240 0.000 0.769 9 E CB 2.447 31.986 29.700 -0.268 0.000 1.187 9 E HN 0.591 nan 8.360 nan 0.000 0.416 10 S N 1.450 116.882 115.700 -0.445 0.000 2.532 10 S HA 0.774 5.256 4.470 0.019 0.000 0.301 10 S C -0.843 173.471 174.600 -0.477 0.000 1.083 10 S CA -0.744 57.300 58.200 -0.259 0.000 1.025 10 S CB 0.843 63.990 63.200 -0.088 0.000 1.056 10 S HN 0.360 nan 8.310 nan 0.000 0.494 11 F N -0.027 120.010 119.950 0.145 0.000 2.643 11 F HA 0.691 5.230 4.527 0.021 0.000 0.314 11 F C 0.414 176.295 175.800 0.135 0.000 1.096 11 F CA -0.764 57.326 58.000 0.149 0.000 0.953 11 F CB 2.211 41.312 39.000 0.169 0.000 1.345 11 F HN 0.794 nan 8.300 nan 0.000 0.468 12 T N -0.086 114.665 114.554 0.329 0.000 2.918 12 T HA 0.757 5.119 4.350 0.019 0.000 0.286 12 T C -1.516 173.295 174.700 0.185 0.000 1.026 12 T CA -0.737 61.501 62.100 0.230 0.000 1.031 12 T CB 1.908 70.885 68.868 0.182 0.000 1.046 12 T HN 0.536 nan 8.240 nan 0.000 0.479 13 L N 1.909 123.211 121.223 0.132 0.000 2.376 13 L HA 0.635 4.987 4.340 0.019 0.000 0.275 13 L C -0.668 176.246 176.870 0.074 0.000 0.987 13 L CA -0.210 54.671 54.840 0.068 0.000 0.828 13 L CB 1.924 43.995 42.059 0.019 0.000 1.249 13 L HN 0.955 nan 8.230 nan 0.000 0.409 14 T N 6.374 120.957 114.554 0.048 0.000 2.977 14 T HA 0.485 4.847 4.350 0.019 0.000 0.346 14 T C -0.594 174.121 174.700 0.026 0.000 1.140 14 T CA -0.429 61.700 62.100 0.048 0.000 1.040 14 T CB 0.502 69.346 68.868 -0.041 0.000 1.046 14 T HN 0.196 nan 8.240 nan 0.000 0.494 15 L N 5.557 126.822 121.223 0.070 0.000 2.307 15 L HA 0.577 4.929 4.340 0.019 0.000 0.282 15 L C -2.010 174.919 176.870 0.098 0.000 1.051 15 L CA -2.675 52.195 54.840 0.049 0.000 0.804 15 L CB 1.084 43.157 42.059 0.025 0.000 1.197 15 L HN 0.313 nan 8.230 nan 0.000 0.431 16 P HA 0.426 nan 4.420 nan 0.000 0.279 16 P C -0.670 176.673 177.300 0.073 0.000 1.252 16 P CA -0.603 62.549 63.100 0.088 0.000 0.811 16 P CB 1.532 33.255 31.700 0.039 0.000 1.035 32 N N -0.509 118.260 118.700 0.115 0.000 2.752 32 N HA 0.522 5.274 4.740 0.019 0.000 0.316 32 N C 1.124 176.686 175.510 0.087 0.000 1.343 32 N CA -0.486 52.626 53.050 0.103 0.000 0.875 32 N CB 0.274 38.835 38.487 0.123 0.000 1.120 32 N HN 0.194 nan 8.380 nan 0.000 0.562 33 G N -0.166 108.682 108.800 0.081 0.000 2.434 33 G HA2 -0.197 3.775 3.960 0.019 0.000 0.214 33 G HA3 -0.197 3.775 3.960 0.019 0.000 0.214 33 G C 1.314 176.241 174.900 0.044 0.000 1.202 33 G CA 0.181 45.316 45.100 0.059 0.000 0.788 33 G HN 0.480 nan 8.290 nan 0.000 0.539 34 R N 0.517 121.046 120.500 0.049 0.000 2.343 34 R HA 0.224 4.575 4.340 0.019 0.000 0.202 34 R C 1.455 177.678 176.300 -0.129 0.000 1.023 34 R CA 0.448 56.533 56.100 -0.024 0.000 1.084 34 R CB -0.179 30.132 30.300 0.018 0.000 0.956 34 R HN 0.456 nan 8.270 nan 0.000 0.478 35 G N -0.035 108.755 108.800 -0.018 0.000 2.149 35 G HA2 -0.283 3.689 3.960 0.019 0.000 0.235 35 G HA3 -0.283 3.689 3.960 0.019 0.000 0.235 35 G C -0.632 174.243 174.900 -0.042 0.000 1.018 35 G CA -0.321 44.815 45.100 0.058 0.000 0.728 35 G HN 0.250 nan 8.290 nan 0.000 0.508 36 Y N -0.428 119.951 120.300 0.132 0.000 2.331 36 Y HA 0.675 5.236 4.550 0.019 0.000 0.338 36 Y C 0.494 176.443 175.900 0.081 0.000 0.992 36 Y CA -1.489 56.661 58.100 0.084 0.000 1.121 36 Y CB 1.410 39.918 38.460 0.080 0.000 1.184 36 Y HN 0.442 nan 8.280 nan 0.000 0.469 37 L N 1.213 122.596 121.223 0.266 0.000 2.303 37 L HA 0.983 5.335 4.340 0.019 0.000 0.266 37 L C -1.071 175.923 176.870 0.206 0.000 1.011 37 L CA -1.448 53.509 54.840 0.195 0.000 0.818 37 L CB 1.397 43.548 42.059 0.153 0.000 1.326 37 L HN 0.205 nan 8.230 nan 0.000 0.435 38 V N 1.203 121.215 119.914 0.163 0.000 2.380 38 V HA 0.528 4.660 4.120 0.019 0.000 0.286 38 V C 0.162 176.355 176.094 0.166 0.000 1.015 38 V CA -0.555 61.837 62.300 0.153 0.000 0.834 38 V CB 0.961 32.830 31.823 0.076 0.000 1.009 38 V HN 0.736 nan 8.190 nan 0.000 0.428 39 R N 2.921 123.578 120.500 0.261 0.000 2.543 39 R HA 0.320 4.672 4.340 0.019 0.000 0.277 39 R C 0.030 176.411 176.300 0.135 0.000 1.074 39 R CA -0.163 56.048 56.100 0.186 0.000 1.076 39 R CB 1.055 31.484 30.300 0.215 0.000 0.993 39 R HN 0.579 nan 8.270 nan 0.000 0.459 40 K N 1.844 122.295 120.400 0.085 0.000 3.129 40 K HA 0.223 4.554 4.320 0.019 0.000 0.224 40 K C 0.037 176.669 176.600 0.053 0.000 1.249 40 K CA -0.068 56.257 56.287 0.063 0.000 1.177 40 K CB 1.236 33.765 32.500 0.048 0.000 1.393 40 K HN 0.592 nan 8.250 nan 0.000 0.459 41 A N 0.799 123.660 122.820 0.067 0.000 2.664 41 A HA 0.045 4.376 4.320 0.019 0.000 0.222 41 A C 0.772 178.409 177.584 0.089 0.000 1.320 41 A CA -0.298 51.772 52.037 0.055 0.000 1.029 41 A CB 0.008 19.034 19.000 0.043 0.000 1.318 41 A HN 0.556 nan 8.150 nan 0.000 0.589 42 N N -1.695 117.081 118.700 0.127 0.000 2.082 42 N HA 0.144 4.895 4.740 0.019 0.000 0.228 42 N C 0.402 175.953 175.510 0.068 0.000 1.341 42 N CA -0.224 52.916 53.050 0.151 0.000 0.873 42 N CB 0.388 39.061 38.487 0.311 0.000 1.137 42 N HN 0.104 nan 8.380 nan 0.000 0.505 43 R N 0.374 120.913 120.500 0.064 0.000 3.758 43 R HA -0.113 4.239 4.340 0.019 0.000 0.299 43 R C -0.949 175.349 176.300 -0.004 0.000 1.182 43 R CA 1.074 57.192 56.100 0.030 0.000 0.809 43 R CB -2.299 28.005 30.300 0.005 0.000 1.249 43 R HN 0.299 nan 8.270 nan 0.000 0.497 44 T N -0.234 114.323 114.554 0.005 0.000 2.882 44 T HA 0.381 4.743 4.350 0.019 0.000 0.287 44 T C 0.085 174.665 174.700 -0.200 0.000 0.992 44 T CA -0.461 61.552 62.100 -0.144 0.000 1.076 44 T CB 1.936 70.670 68.868 -0.224 0.000 0.961 44 T HN 0.075 nan 8.240 nan 0.000 0.490 45 V N 4.132 123.877 119.914 -0.282 0.000 2.686 45 V HA 0.436 4.568 4.120 0.019 0.000 0.295 45 V C -1.401 174.469 176.094 -0.373 0.000 1.055 45 V CA -0.039 62.131 62.300 -0.216 0.000 1.050 45 V CB 0.202 31.883 31.823 -0.236 0.000 0.984 45 V HN 0.784 nan 8.190 nan 0.000 0.482 46 Y N 6.123 126.458 120.300 0.058 0.000 2.477 46 Y HA 0.579 5.140 4.550 0.019 0.000 0.347 46 Y C -2.262 173.719 175.900 0.136 0.000 0.981 46 Y CA -2.329 55.816 58.100 0.076 0.000 1.033 46 Y CB 2.430 40.919 38.460 0.049 0.000 1.245 46 Y HN 0.501 nan 8.280 nan 0.000 0.455 47 P HA 0.138 nan 4.420 nan 0.000 0.281 47 P C 0.046 177.133 177.300 -0.356 0.000 1.249 47 P CA -0.499 62.430 63.100 -0.285 0.000 0.810 47 P CB 1.062 32.297 31.700 -0.776 0.000 1.008 48 T N -0.465 113.857 114.554 -0.386 0.000 3.268 48 T HA 0.528 4.889 4.350 0.019 0.000 0.244 48 T C -0.055 174.678 174.700 0.056 0.000 0.915 48 T CA -0.419 61.635 62.100 -0.077 0.000 0.935 48 T CB -1.477 67.434 68.868 0.071 0.000 1.110 48 T HN 0.427 nan 8.240 nan 0.000 0.573 49 F N -2.618 117.361 119.950 0.049 0.000 2.770 49 F HA 0.657 5.195 4.527 0.018 0.000 0.313 49 F C -1.867 173.962 175.800 0.049 0.000 1.154 49 F CA -1.668 56.350 58.000 0.030 0.000 0.923 49 F CB 0.445 39.452 39.000 0.011 0.000 1.301 49 F HN -0.217 nan 8.300 nan 0.000 0.449 50 D N 1.588 122.153 120.400 0.274 0.000 2.193 50 D HA 0.538 5.189 4.640 0.019 0.000 0.244 50 D C -0.907 175.551 176.300 0.263 0.000 1.064 50 D CA -0.215 53.887 54.000 0.169 0.000 0.845 50 D CB 2.041 42.888 40.800 0.078 0.000 1.148 50 D HN 0.717 nan 8.370 nan 0.000 0.464 51 R N 0.877 121.509 120.500 0.220 0.000 2.548 51 R HA 0.466 4.818 4.340 0.019 0.000 0.280 51 R C -1.169 175.232 176.300 0.168 0.000 1.061 51 R CA -0.456 55.787 56.100 0.239 0.000 0.915 51 R CB 1.227 31.766 30.300 0.398 0.000 1.210 51 R HN 0.566 nan 8.270 nan 0.000 0.442 52 S N 1.376 117.162 115.700 0.143 0.000 2.667 52 S HA 0.605 5.086 4.470 0.019 0.000 0.292 52 S C -1.020 173.691 174.600 0.186 0.000 1.126 52 S CA -0.770 57.524 58.200 0.156 0.000 0.881 52 S CB 2.065 65.334 63.200 0.116 0.000 1.132 52 S HN 0.227 nan 8.310 nan 0.000 0.492 53 V N 1.834 121.879 119.914 0.218 0.000 2.394 53 V HA 0.510 4.641 4.120 0.019 0.000 0.282 53 V C -0.872 175.373 176.094 0.253 0.000 1.031 53 V CA -0.486 61.950 62.300 0.226 0.000 0.881 53 V CB 0.810 32.759 31.823 0.209 0.000 0.982 53 V HN 0.750 nan 8.190 nan 0.000 0.451 54 L N 5.444 126.849 121.223 0.304 0.000 2.334 54 L HA 0.691 5.043 4.340 0.019 0.000 0.272 54 L C -0.247 176.897 176.870 0.456 0.000 1.020 54 L CA -0.303 54.763 54.840 0.377 0.000 0.812 54 L CB 2.046 44.330 42.059 0.375 0.000 1.264 54 L HN 0.351 nan 8.230 nan 0.000 0.439 55 V N 2.353 122.520 119.914 0.422 0.000 2.656 55 V HA 0.572 4.704 4.120 0.019 0.000 0.307 55 V C -0.468 175.729 176.094 0.171 0.000 1.051 55 V CA -0.755 61.717 62.300 0.286 0.000 0.893 55 V CB 2.084 34.003 31.823 0.160 0.000 0.999 55 V HN 0.686 nan 8.190 nan 0.000 0.426 56 R N 4.737 125.230 120.500 -0.012 0.000 2.437 56 R HA 0.704 5.055 4.340 0.019 0.000 0.310 56 R C -1.642 174.486 176.300 -0.287 0.000 0.955 56 R CA -0.539 55.254 56.100 -0.513 0.000 0.851 56 R CB 1.331 31.251 30.300 -0.633 0.000 1.161 56 R HN 0.706 nan 8.270 nan 0.000 0.446 57 I N 3.436 123.812 120.570 -0.323 0.000 2.410 57 I HA 0.256 4.438 4.170 0.019 0.000 0.286 57 I C -0.378 175.624 176.117 -0.193 0.000 1.009 57 I CA -0.566 60.622 61.300 -0.187 0.000 1.111 57 I CB 2.067 39.993 38.000 -0.124 0.000 1.262 57 I HN 0.599 nan 8.210 nan 0.000 0.443 58 E N 4.891 125.006 120.200 -0.141 0.000 2.202 58 E HA 0.507 4.869 4.350 0.019 0.000 0.272 58 E C -0.564 175.988 176.600 -0.081 0.000 0.951 58 E CA -0.534 55.799 56.400 -0.112 0.000 0.813 58 E CB 1.626 31.274 29.700 -0.087 0.000 1.151 58 E HN 0.638 nan 8.360 nan 0.000 0.398 59 T N 0.757 115.269 114.554 -0.070 0.000 2.936 59 T HA 0.216 4.578 4.350 0.019 0.000 0.282 59 T C 1.065 175.743 174.700 -0.037 0.000 1.003 59 T CA -0.761 61.306 62.100 -0.055 0.000 1.005 59 T CB 1.205 70.039 68.868 -0.056 0.000 1.097 59 T HN 0.457 nan 8.240 nan 0.000 0.532 60 E N 1.014 121.197 120.200 -0.028 0.000 2.086 60 E HA -0.209 4.153 4.350 0.019 0.000 0.200 60 E C 1.412 178.005 176.600 -0.012 0.000 1.012 60 E CA 1.361 57.751 56.400 -0.018 0.000 0.812 60 E CB -0.410 29.284 29.700 -0.011 0.000 0.743 60 E HN 0.665 nan 8.360 nan 0.000 0.453 61 N N -0.207 118.487 118.700 -0.009 0.000 2.313 61 N HA 0.006 4.758 4.740 0.019 0.000 0.207 61 N C 0.427 175.934 175.510 -0.005 0.000 1.141 61 N CA 0.723 53.772 53.050 -0.003 0.000 0.830 61 N CB 0.485 38.975 38.487 0.005 0.000 1.008 61 N HN 0.279 nan 8.380 nan 0.000 0.481 62 G N -0.427 108.364 108.800 -0.014 0.000 2.136 62 G HA2 -0.230 3.741 3.960 0.019 0.000 0.242 62 G HA3 -0.230 3.741 3.960 0.019 0.000 0.242 62 G C 0.192 175.083 174.900 -0.015 0.000 0.989 62 G CA 0.238 45.330 45.100 -0.014 0.000 0.682 62 G HN 0.619 nan 8.290 nan 0.000 0.522 63 A N -0.723 122.083 122.820 -0.023 0.000 2.340 63 A HA 0.759 5.091 4.320 0.019 0.000 0.268 63 A C 0.269 177.820 177.584 -0.055 0.000 1.100 63 A CA 0.124 52.146 52.037 -0.025 0.000 0.803 63 A CB 1.387 20.371 19.000 -0.027 0.000 1.043 63 A HN 1.175 nan 8.150 nan 0.000 0.488 64 V N 1.679 121.562 119.914 -0.050 0.000 2.487 64 V HA 0.646 4.777 4.120 0.019 0.000 0.298 64 V C 0.720 176.739 176.094 -0.125 0.000 1.028 64 V CA -0.022 62.202 62.300 -0.127 0.000 0.860 64 V CB 1.712 33.464 31.823 -0.118 0.000 0.991 64 V HN 1.198 nan 8.190 nan 0.000 0.427 65 G N 2.941 111.614 108.800 -0.212 0.000 2.400 65 G HA2 0.631 4.602 3.960 0.019 0.000 0.333 65 G HA3 0.631 4.602 3.960 0.019 0.000 0.333 65 G C -1.794 172.944 174.900 -0.270 0.000 1.143 65 G CA -0.500 44.527 45.100 -0.123 0.000 0.914 65 G HN 0.594 nan 8.290 nan 0.000 0.480 66 W N 0.117 121.444 121.300 0.044 0.000 2.702 66 W HA 0.639 5.312 4.660 0.022 0.000 0.331 66 W C 0.347 176.911 176.519 0.074 0.000 1.049 66 W CA -0.441 56.937 57.345 0.055 0.000 1.230 66 W CB 2.879 32.355 29.460 0.026 0.000 1.408 66 W HN 0.816 nan 8.180 nan 0.000 0.492 67 G N 1.181 110.198 108.800 0.361 0.000 2.605 67 G HA2 0.695 4.667 3.960 0.019 0.000 0.296 67 G HA3 0.695 4.667 3.960 0.019 0.000 0.296 67 G C -1.890 173.193 174.900 0.304 0.000 1.304 67 G CA -0.564 44.704 45.100 0.280 0.000 0.941 67 G HN 0.379 nan 8.290 nan 0.000 0.475 68 E N -1.114 119.267 120.200 0.302 0.000 2.390 68 E HA 0.623 4.984 4.350 0.019 0.000 0.277 68 E C -1.434 175.435 176.600 0.449 0.000 0.939 68 E CA -0.579 56.034 56.400 0.354 0.000 0.769 68 E CB 2.798 32.656 29.700 0.263 0.000 1.251 68 E HN 0.544 nan 8.360 nan 0.000 0.450 69 T N 0.625 115.417 114.554 0.398 0.000 2.754 69 T HA 0.363 4.725 4.350 0.019 0.000 0.296 69 T C -1.316 173.565 174.700 0.300 0.000 1.205 69 T CA -0.469 61.796 62.100 0.275 0.000 1.009 69 T CB 0.259 69.246 68.868 0.197 0.000 1.368 69 T HN 0.343 nan 8.240 nan 0.000 0.509 70 Y N 0.399 120.704 120.300 0.008 0.000 2.788 70 Y HA 0.380 4.942 4.550 0.021 0.000 0.341 70 Y C 1.575 177.560 175.900 0.141 0.000 1.258 70 Y CA 1.508 59.638 58.100 0.050 0.000 1.503 70 Y CB 0.494 38.910 38.460 -0.072 0.000 1.325 70 Y HN 0.749 nan 8.280 nan 0.000 0.614 71 G N 2.025 110.993 108.800 0.281 0.000 4.596 71 G HA2 0.101 4.073 3.960 0.019 0.000 0.276 71 G HA3 0.101 4.073 3.960 0.019 0.000 0.276 71 G C 0.654 175.729 174.900 0.291 0.000 1.013 71 G CA -0.250 45.016 45.100 0.276 0.000 0.778 71 G HN 0.492 nan 8.290 nan 0.000 0.389 72 L N 0.561 121.956 121.223 0.287 0.000 2.046 72 L HA 0.153 4.505 4.340 0.019 0.000 0.208 72 L C 0.979 178.042 176.870 0.322 0.000 1.077 72 L CA 1.375 56.368 54.840 0.254 0.000 0.747 72 L CB -0.337 41.869 42.059 0.245 0.000 0.896 72 L HN 0.064 nan 8.230 nan 0.000 0.432 73 V N -1.541 118.558 119.914 0.308 0.000 2.709 73 V HA 0.668 4.800 4.120 0.019 0.000 0.308 73 V C 0.327 176.640 176.094 0.365 0.000 1.062 73 V CA -1.207 61.276 62.300 0.306 0.000 0.901 73 V CB 1.307 33.161 31.823 0.052 0.000 1.003 73 V HN 0.285 nan 8.190 nan 0.000 0.425 74 A N 5.724 128.750 122.820 0.344 0.000 2.415 74 A HA -0.109 4.223 4.320 0.019 0.000 0.292 74 A C -0.753 176.978 177.584 0.245 0.000 1.452 74 A CA 0.896 53.076 52.037 0.239 0.000 0.750 74 A CB -1.164 17.893 19.000 0.095 0.000 1.099 74 A HN 0.770 nan 8.150 nan 0.000 0.391 75 P HA -0.154 nan 4.420 nan 0.000 0.223 75 P C 1.368 178.734 177.300 0.110 0.000 1.151 75 P CA 1.028 64.262 63.100 0.223 0.000 0.787 75 P CB -0.007 31.828 31.700 0.225 0.000 0.788 76 R N -0.197 120.350 120.500 0.078 0.000 2.189 76 R HA 0.021 4.373 4.340 0.019 0.000 0.223 76 R C 2.318 178.565 176.300 -0.089 0.000 1.092 76 R CA 1.053 57.149 56.100 -0.008 0.000 0.989 76 R CB -0.687 29.676 30.300 0.105 0.000 0.876 76 R HN 0.166 nan 8.270 nan 0.000 0.457 77 A N 0.970 123.745 122.820 -0.074 0.000 1.845 77 A HA -0.088 4.243 4.320 0.019 0.000 0.215 77 A C 1.348 178.878 177.584 -0.090 0.000 1.195 77 A CA 1.361 53.300 52.037 -0.164 0.000 0.616 77 A CB -0.720 18.011 19.000 -0.449 0.000 0.832 77 A HN 0.237 nan 8.150 nan 0.000 0.443 81 I N 1.667 122.220 120.570 -0.029 0.000 2.208 81 I HA -0.233 3.948 4.170 0.019 0.000 0.245 81 I C 2.193 178.321 176.117 0.017 0.000 1.097 81 I CA 1.493 62.803 61.300 0.017 0.000 1.363 81 I CB -0.287 37.744 38.000 0.051 0.000 1.051 81 I HN 0.216 nan 8.210 nan 0.000 0.413 82 I N 0.413 120.977 120.570 -0.009 0.000 2.179 82 I HA -0.294 3.888 4.170 0.019 0.000 0.242 82 I C 2.013 178.136 176.117 0.010 0.000 1.088 82 I CA 1.463 62.761 61.300 -0.004 0.000 1.357 82 I CB -0.396 37.595 38.000 -0.015 0.000 1.051 82 I HN 0.227 nan 8.210 nan 0.000 0.409 83 D N 0.040 120.447 120.400 0.011 0.000 2.194 83 D HA -0.155 4.497 4.640 0.019 0.000 0.204 83 D C 1.669 177.993 176.300 0.039 0.000 0.964 83 D CA 1.183 55.206 54.000 0.039 0.000 0.846 83 D CB -0.137 40.735 40.800 0.120 0.000 0.962 83 D HN 0.318 nan 8.370 nan 0.000 0.490 84 D N -0.697 119.730 120.400 0.046 0.000 2.183 84 D HA -0.062 4.590 4.640 0.019 0.000 0.205 84 D C 1.689 178.024 176.300 0.059 0.000 0.962 84 D CA 0.504 54.529 54.000 0.042 0.000 0.849 84 D CB 0.385 41.206 40.800 0.036 0.000 0.978 84 D HN 0.079 nan 8.370 nan 0.000 0.488 85 L N -0.839 120.437 121.223 0.089 0.000 2.614 85 L HA 0.325 4.677 4.340 0.019 0.000 0.185 85 L C 1.664 178.681 176.870 0.245 0.000 1.098 85 L CA 0.515 55.461 54.840 0.176 0.000 0.852 85 L CB -0.604 41.551 42.059 0.160 0.000 1.213 85 L HN -0.005 nan 8.230 nan 0.000 0.491 86 L N 0.447 121.764 121.223 0.156 0.000 2.056 86 L HA -0.080 4.272 4.340 0.019 0.000 0.207 86 L C 2.732 179.676 176.870 0.124 0.000 1.078 86 L CA 1.243 56.171 54.840 0.146 0.000 0.749 86 L CB -1.030 41.057 42.059 0.047 0.000 0.901 86 L HN 0.417 nan 8.230 nan 0.000 0.433 87 A N 0.155 123.010 122.820 0.058 0.000 1.892 87 A HA -0.274 4.058 4.320 0.019 0.000 0.218 87 A C 1.949 179.521 177.584 -0.019 0.000 1.188 87 A CA 2.275 54.319 52.037 0.012 0.000 0.631 87 A CB -0.612 18.381 19.000 -0.012 0.000 0.822 87 A HN 0.377 nan 8.150 nan 0.000 0.447 88 D N -1.156 119.201 120.400 -0.071 0.000 2.178 88 D HA -0.067 4.585 4.640 0.019 0.000 0.202 88 D C 1.125 177.237 176.300 -0.314 0.000 0.974 88 D CA 0.982 54.841 54.000 -0.236 0.000 0.841 88 D CB -0.302 40.269 40.800 -0.381 0.000 0.953 88 D HN 0.514 nan 8.370 nan 0.000 0.478 89 F N 0.076 120.025 119.950 -0.001 0.000 2.797 89 F HA 0.102 4.640 4.527 0.019 0.000 0.302 89 F C 2.010 177.809 175.800 -0.001 0.000 1.130 89 F CA 0.454 58.456 58.000 0.003 0.000 1.387 89 F CB 0.319 39.326 39.000 0.012 0.000 1.107 89 F HN -0.166 nan 8.300 nan 0.000 0.577 90 T N -0.962 113.655 114.554 0.106 0.000 2.999 90 T HA 0.278 4.640 4.350 0.019 0.000 0.247 90 T C 0.862 175.568 174.700 0.010 0.000 1.012 90 T CA -0.063 62.073 62.100 0.058 0.000 1.048 90 T CB 0.204 69.100 68.868 0.046 0.000 1.020 90 T HN -0.152 nan 8.240 nan 0.000 0.478 91 I N 2.014 122.574 120.570 -0.016 0.000 2.775 91 I HA 0.240 4.421 4.170 0.019 0.000 0.290 91 I C 1.626 177.726 176.117 -0.027 0.000 1.203 91 I CA 1.174 62.454 61.300 -0.034 0.000 1.433 91 I CB 0.331 38.299 38.000 -0.053 0.000 1.354 91 I HN 0.527 nan 8.210 nan 0.000 0.579 92 G N 4.354 113.138 108.800 -0.026 0.000 2.199 92 G HA2 -0.214 3.758 3.960 0.019 0.000 0.254 92 G HA3 -0.214 3.758 3.960 0.019 0.000 0.254 92 G C 0.477 175.373 174.900 -0.006 0.000 0.982 92 G CA -0.452 44.638 45.100 -0.017 0.000 0.632 92 G HN 0.480 nan 8.290 nan 0.000 0.529 93 R N 0.826 121.322 120.500 -0.006 0.000 2.577 93 R HA 0.471 4.823 4.340 0.019 0.000 0.269 93 R C -0.475 175.813 176.300 -0.019 0.000 1.084 93 R CA -0.704 55.395 56.100 -0.002 0.000 1.163 93 R CB 0.392 30.695 30.300 0.005 0.000 1.100 93 R HN 0.297 nan 8.270 nan 0.000 0.547 94 D N 1.339 121.733 120.400 -0.010 0.000 2.280 94 D HA 0.183 4.835 4.640 0.019 0.000 0.243 94 D C -1.723 174.525 176.300 -0.086 0.000 1.129 94 D CA -2.289 51.704 54.000 -0.012 0.000 0.848 94 D CB 1.427 42.264 40.800 0.063 0.000 1.107 94 D HN 0.020 nan 8.370 nan 0.000 0.471 95 P HA -0.098 nan 4.420 nan 0.000 0.218 95 P C 0.954 177.988 177.300 -0.444 0.000 1.146 95 P CA 0.892 63.779 63.100 -0.354 0.000 0.813 95 P CB -0.008 31.411 31.700 -0.468 0.000 0.778 96 F N -0.410 119.442 119.950 -0.163 0.000 2.604 96 F HA -0.061 4.477 4.527 0.018 0.000 0.298 96 F C 1.300 176.978 175.800 -0.203 0.000 1.131 96 F CA 0.971 58.862 58.000 -0.182 0.000 1.457 96 F CB -0.800 38.145 39.000 -0.092 0.000 1.095 96 F HN -0.058 nan 8.300 nan 0.000 0.574 97 D N -0.148 120.232 120.400 -0.034 0.000 2.358 97 D HA 0.191 4.842 4.640 0.019 0.000 0.224 97 D C 2.083 178.297 176.300 -0.144 0.000 1.123 97 D CA 0.480 54.448 54.000 -0.054 0.000 0.833 97 D CB -0.191 40.608 40.800 -0.003 0.000 0.946 97 D HN 0.154 nan 8.370 nan 0.000 0.505 98 A N 1.493 124.108 122.820 -0.343 0.000 1.909 98 A HA -0.289 4.043 4.320 0.019 0.000 0.221 98 A C 2.319 179.790 177.584 -0.188 0.000 1.223 98 A CA 2.514 54.282 52.037 -0.449 0.000 0.658 98 A CB -0.660 17.654 19.000 -1.144 0.000 0.831 98 A HN 0.334 nan 8.150 nan 0.000 0.462 99 A N -0.931 121.814 122.820 -0.125 0.000 1.930 99 A HA 0.256 4.587 4.320 0.019 0.000 0.217 99 A C 2.488 180.156 177.584 0.140 0.000 1.175 99 A CA 1.980 54.100 52.037 0.138 0.000 0.627 99 A CB -0.914 18.226 19.000 0.234 0.000 0.815 99 A HN 1.200 nan 8.150 nan 0.000 0.443 100 A N -0.150 122.713 122.820 0.072 0.000 1.930 100 A HA 0.004 4.335 4.320 0.019 0.000 0.217 100 A C 2.066 179.700 177.584 0.083 0.000 1.175 100 A CA 1.349 53.433 52.037 0.077 0.000 0.627 100 A CB -0.533 18.497 19.000 0.050 0.000 0.815 100 A HN 0.478 nan 8.150 nan 0.000 0.443 101 I N -1.306 119.302 120.570 0.063 0.000 2.202 101 I HA -0.259 3.923 4.170 0.019 0.000 0.242 101 I C 2.462 178.643 176.117 0.107 0.000 1.091 101 I CA 1.780 63.118 61.300 0.065 0.000 1.368 101 I CB -0.494 37.522 38.000 0.027 0.000 1.058 101 I HN 0.590 nan 8.210 nan 0.000 0.410 102 H N 1.083 120.189 119.070 0.059 0.000 2.390 102 H HA -0.231 4.338 4.556 0.021 0.000 0.298 102 H C 1.816 177.220 175.328 0.127 0.000 1.106 102 H CA 2.160 58.267 56.048 0.098 0.000 1.297 102 H CB -0.043 29.790 29.762 0.119 0.000 1.375 102 H HN 0.255 nan 8.280 nan 0.000 0.509 103 D N 0.106 120.599 120.400 0.154 0.000 2.097 103 D HA -0.132 4.520 4.640 0.019 0.000 0.197 103 D C 1.708 178.064 176.300 0.095 0.000 0.984 103 D CA 1.293 55.362 54.000 0.115 0.000 0.826 103 D CB -0.293 40.588 40.800 0.134 0.000 0.973 103 D HN 0.518 nan 8.370 nan 0.000 0.460 104 D N 0.438 120.879 120.400 0.068 0.000 2.144 104 D HA -0.098 4.554 4.640 0.019 0.000 0.199 104 D C 2.335 178.640 176.300 0.009 0.000 0.984 104 D CA 0.418 54.440 54.000 0.037 0.000 0.834 104 D CB -0.241 40.578 40.800 0.032 0.000 0.955 104 D HN 0.263 nan 8.370 nan 0.000 0.465 105 L N -0.466 120.765 121.223 0.014 0.000 2.156 105 L HA -0.138 4.213 4.340 0.019 0.000 0.208 105 L C 2.401 179.322 176.870 0.084 0.000 1.095 105 L CA 0.618 55.463 54.840 0.008 0.000 0.770 105 L CB -0.353 41.702 42.059 -0.006 0.000 0.914 105 L HN 0.029 nan 8.230 nan 0.000 0.439 106 Y N 1.064 121.317 120.300 -0.079 0.000 2.263 106 Y HA -0.220 4.341 4.550 0.020 0.000 0.292 106 Y C 2.081 178.014 175.900 0.054 0.000 1.130 106 Y CA 1.483 59.595 58.100 0.020 0.000 1.179 106 Y CB 0.014 38.405 38.460 -0.115 0.000 0.998 106 Y HN 0.172 nan 8.280 nan 0.000 0.532 107 D N 0.264 120.734 120.400 0.116 0.000 2.348 107 D HA -0.044 4.608 4.640 0.019 0.000 0.216 107 D C 0.685 176.936 176.300 -0.082 0.000 0.970 107 D CA 0.438 54.452 54.000 0.024 0.000 0.889 107 D CB -0.211 40.620 40.800 0.053 0.000 0.912 107 D HN 0.162 nan 8.370 nan 0.000 0.524 111 V N 0.367 120.184 119.914 -0.162 0.000 3.241 111 V HA 0.216 4.348 4.120 0.019 0.000 0.269 111 V C 1.185 177.193 176.094 -0.142 0.000 1.151 111 V CA 1.095 63.317 62.300 -0.129 0.000 1.158 111 V CB -0.721 31.046 31.823 -0.093 0.000 0.764 111 V HN 0.264 nan 8.190 nan 0.000 0.508 112 R N 0.601 121.001 120.500 -0.167 0.000 2.468 112 R HA 0.422 4.773 4.340 0.019 0.000 0.280 112 R C 1.516 177.501 176.300 -0.525 0.000 0.963 112 R CA 0.470 56.435 56.100 -0.226 0.000 1.083 112 R CB 0.647 30.930 30.300 -0.029 0.000 1.200 112 R HN 0.679 nan 8.270 nan 0.000 0.541 113 G N 0.938 109.475 108.800 -0.438 0.000 2.141 113 G HA2 -0.294 3.677 3.960 0.019 0.000 0.242 113 G HA3 -0.294 3.677 3.960 0.019 0.000 0.242 113 G C -0.319 174.249 174.900 -0.554 0.000 0.982 113 G CA -0.260 44.565 45.100 -0.458 0.000 0.662 113 G HN 0.344 nan 8.290 nan 0.000 0.527 114 Y N 1.877 122.019 120.300 -0.264 0.000 2.667 114 Y HA 0.444 5.006 4.550 0.019 0.000 0.340 114 Y C 1.744 177.481 175.900 -0.272 0.000 1.303 114 Y CA 0.305 58.221 58.100 -0.307 0.000 1.769 114 Y CB 0.135 38.234 38.460 -0.601 0.000 1.804 114 Y HN 0.279 nan 8.280 nan 0.000 0.451 115 T N -3.281 111.257 114.554 -0.027 0.000 3.091 115 T HA 0.560 4.921 4.350 0.019 0.000 0.277 115 T C 0.832 175.659 174.700 0.211 0.000 0.996 115 T CA 0.198 62.330 62.100 0.052 0.000 0.897 115 T CB 0.351 69.237 68.868 0.030 0.000 1.109 115 T HN 0.533 nan 8.240 nan 0.000 0.534 116 G N -0.076 108.824 108.800 0.167 0.000 3.039 116 G HA2 0.599 4.570 3.960 0.019 0.000 0.202 116 G HA3 0.599 4.570 3.960 0.019 0.000 0.202 116 G C 0.600 175.564 174.900 0.107 0.000 1.151 116 G CA 0.040 45.212 45.100 0.120 0.000 0.836 116 G HN 0.689 nan 8.290 nan 0.000 0.598 117 G N -0.118 108.665 108.800 -0.029 0.000 2.660 117 G HA2 -0.319 3.653 3.960 0.019 0.000 0.338 117 G HA3 -0.319 3.653 3.960 0.019 0.000 0.338 117 G C 1.048 175.912 174.900 -0.060 0.000 1.336 117 G CA 1.391 46.425 45.100 -0.109 0.000 0.990 117 G HN 0.824 nan 8.290 nan 0.000 0.537 118 F N -1.003 118.993 119.950 0.077 0.000 2.293 118 F HA 0.098 4.637 4.527 0.020 0.000 0.300 118 F C 2.384 178.256 175.800 0.121 0.000 1.086 118 F CA 1.857 59.912 58.000 0.091 0.000 1.375 118 F CB -0.448 38.601 39.000 0.082 0.000 1.045 118 F HN 0.411 nan 8.300 nan 0.000 0.516 119 Y N 0.343 120.777 120.300 0.224 0.000 2.163 119 Y HA -0.201 4.362 4.550 0.021 0.000 0.288 119 Y C 2.322 178.307 175.900 0.141 0.000 1.136 119 Y CA 1.430 59.615 58.100 0.142 0.000 1.147 119 Y CB -0.606 37.924 38.460 0.116 0.000 0.987 119 Y HN -0.152 nan 8.280 nan 0.000 0.509 120 V N 0.298 120.309 119.914 0.162 0.000 2.453 120 V HA -0.249 3.882 4.120 0.019 0.000 0.247 120 V C 1.959 178.114 176.094 0.102 0.000 1.048 120 V CA 1.900 64.282 62.300 0.137 0.000 1.049 120 V CB -0.705 31.258 31.823 0.232 0.000 0.672 120 V HN 0.342 nan 8.190 nan 0.000 0.457 121 D N 1.065 121.525 120.400 0.100 0.000 2.154 121 D HA -0.242 4.410 4.640 0.019 0.000 0.190 121 D C 2.235 178.594 176.300 0.098 0.000 1.003 121 D CA 2.044 56.115 54.000 0.118 0.000 0.849 121 D CB -0.518 40.351 40.800 0.115 0.000 0.942 121 D HN 0.442 nan 8.370 nan 0.000 0.446 122 A N 0.405 123.256 122.820 0.053 0.000 1.940 122 A HA -0.151 4.181 4.320 0.019 0.000 0.219 122 A C 2.431 180.006 177.584 -0.014 0.000 1.176 122 A CA 1.124 53.166 52.037 0.008 0.000 0.631 122 A CB -0.739 18.225 19.000 -0.060 0.000 0.814 122 A HN 0.257 nan 8.150 nan 0.000 0.446 123 L N -1.129 120.059 121.223 -0.058 0.000 2.109 123 L HA -0.140 4.212 4.340 0.019 0.000 0.207 123 L C 3.106 180.077 176.870 0.169 0.000 1.086 123 L CA 0.859 55.717 54.840 0.031 0.000 0.760 123 L CB -0.736 41.339 42.059 0.026 0.000 0.910 123 L HN 0.451 nan 8.230 nan 0.000 0.437 124 A N 0.646 123.563 122.820 0.162 0.000 1.851 124 A HA -0.242 4.090 4.320 0.019 0.000 0.216 124 A C 2.593 180.277 177.584 0.166 0.000 1.195 124 A CA 2.047 54.183 52.037 0.165 0.000 0.622 124 A CB -0.882 18.197 19.000 0.132 0.000 0.831 124 A HN 0.385 nan 8.150 nan 0.000 0.444 125 A N -0.204 122.711 122.820 0.158 0.000 1.892 125 A HA -0.158 4.174 4.320 0.019 0.000 0.218 125 A C 2.078 179.756 177.584 0.156 0.000 1.188 125 A CA 1.898 54.040 52.037 0.175 0.000 0.631 125 A CB -0.577 18.524 19.000 0.168 0.000 0.822 125 A HN 0.454 nan 8.150 nan 0.000 0.447 126 I N -0.175 120.471 120.570 0.127 0.000 2.163 126 I HA -0.193 3.989 4.170 0.019 0.000 0.240 126 I C 2.211 178.408 176.117 0.132 0.000 1.081 126 I CA 2.070 63.432 61.300 0.103 0.000 1.353 126 I CB -1.536 36.508 38.000 0.074 0.000 1.054 126 I HN 0.396 nan 8.210 nan 0.000 0.407 127 D N 1.267 121.781 120.400 0.190 0.000 2.127 127 D HA -0.223 4.429 4.640 0.019 0.000 0.190 127 D C 2.257 178.770 176.300 0.354 0.000 1.000 127 D CA 1.593 55.751 54.000 0.263 0.000 0.839 127 D CB -0.123 40.859 40.800 0.305 0.000 0.955 127 D HN 0.290 nan 8.370 nan 0.000 0.446 128 I N 0.229 120.974 120.570 0.292 0.000 2.194 128 I HA -0.334 3.847 4.170 0.019 0.000 0.246 128 I C 2.377 178.644 176.117 0.249 0.000 1.093 128 I CA 1.351 62.812 61.300 0.269 0.000 1.355 128 I CB -0.305 37.814 38.000 0.198 0.000 1.046 128 I HN 0.101 nan 8.210 nan 0.000 0.413 129 A N 0.052 122.981 122.820 0.182 0.000 1.968 129 A HA -0.101 4.231 4.320 0.019 0.000 0.217 129 A C 2.076 179.690 177.584 0.051 0.000 1.169 129 A CA 1.051 53.157 52.037 0.114 0.000 0.638 129 A CB -0.449 18.590 19.000 0.065 0.000 0.812 129 A HN 0.278 nan 8.150 nan 0.000 0.446 130 L N -2.191 119.049 121.223 0.027 0.000 2.093 130 L HA -0.086 4.265 4.340 0.019 0.000 0.208 130 L C 2.149 178.923 176.870 -0.159 0.000 1.085 130 L CA 1.327 56.097 54.840 -0.117 0.000 0.755 130 L CB -1.051 40.895 42.059 -0.188 0.000 0.904 130 L HN 0.638 nan 8.230 nan 0.000 0.435 131 W N -0.377 120.909 121.300 -0.025 0.000 2.409 131 W HA -0.153 4.519 4.660 0.020 0.000 0.299 131 W C 2.508 179.012 176.519 -0.025 0.000 1.203 131 W CA 0.966 58.298 57.345 -0.021 0.000 1.298 131 W CB -0.360 29.102 29.460 0.003 0.000 1.127 131 W HN 0.159 nan 8.180 nan 0.000 0.528 132 D N 0.310 120.846 120.400 0.227 0.000 2.103 132 D HA -0.212 4.440 4.640 0.019 0.000 0.190 132 D C 2.070 178.405 176.300 0.058 0.000 0.997 132 D CA 1.462 55.546 54.000 0.140 0.000 0.833 132 D CB -0.428 40.458 40.800 0.142 0.000 0.961 132 D HN -0.121 nan 8.370 nan 0.000 0.447 133 L N 0.580 121.795 121.223 -0.014 0.000 2.042 133 L HA -0.033 4.319 4.340 0.019 0.000 0.210 133 L C 2.419 179.165 176.870 -0.206 0.000 1.076 133 L CA 1.836 56.614 54.840 -0.104 0.000 0.749 133 L CB -1.441 40.528 42.059 -0.150 0.000 0.893 133 L HN 0.122 nan 8.230 nan 0.000 0.432 134 A N -0.781 121.870 122.820 -0.282 0.000 1.883 134 A HA -0.160 4.172 4.320 0.019 0.000 0.217 134 A C 2.402 179.925 177.584 -0.102 0.000 1.186 134 A CA 1.875 53.621 52.037 -0.485 0.000 0.624 134 A CB -1.403 17.387 19.000 -0.351 0.000 0.822 134 A HN 0.466 nan 8.150 nan 0.000 0.444 135 G N -0.386 108.451 108.800 0.061 0.000 2.459 135 G HA2 -0.253 3.719 3.960 0.019 0.000 0.217 135 G HA3 -0.253 3.719 3.960 0.019 0.000 0.217 135 G C 1.658 176.615 174.900 0.096 0.000 1.183 135 G CA 1.115 46.291 45.100 0.126 0.000 0.776 135 G HN 0.585 nan 8.290 nan 0.000 0.552 136 K N -0.565 119.868 120.400 0.056 0.000 2.152 136 K HA -0.010 4.321 4.320 0.019 0.000 0.206 136 K C 2.302 178.937 176.600 0.058 0.000 1.048 136 K CA 0.666 56.984 56.287 0.051 0.000 0.933 136 K CB -0.207 32.314 32.500 0.036 0.000 0.721 136 K HN 0.189 nan 8.250 nan 0.000 0.447 137 L N 0.111 121.358 121.223 0.040 0.000 2.240 137 L HA 0.027 4.379 4.340 0.019 0.000 0.211 137 L C 1.854 178.866 176.870 0.236 0.000 1.106 137 L CA 1.272 56.164 54.840 0.086 0.000 0.793 137 L CB -0.340 41.684 42.059 -0.058 0.000 0.927 137 L HN 0.060 nan 8.230 nan 0.000 0.446 138 A N -1.495 121.497 122.820 0.286 0.000 2.308 138 A HA 0.442 4.774 4.320 0.019 0.000 0.217 138 A C 1.500 179.172 177.584 0.147 0.000 1.216 138 A CA 0.431 52.626 52.037 0.264 0.000 0.864 138 A CB -0.643 18.558 19.000 0.335 0.000 0.902 138 A HN 0.460 nan 8.150 nan 0.000 0.499 139 G N -0.270 108.602 108.800 0.120 0.000 2.356 139 G HA2 -0.215 3.756 3.960 0.019 0.000 0.296 139 G HA3 -0.215 3.756 3.960 0.019 0.000 0.296 139 G C -0.181 174.769 174.900 0.083 0.000 1.022 139 G CA 0.898 46.050 45.100 0.086 0.000 0.961 139 G HN 0.537 nan 8.290 nan 0.000 0.510 140 L N 0.044 121.327 121.223 0.101 0.000 2.388 140 L HA 0.576 4.928 4.340 0.019 0.000 0.264 140 L C -2.054 174.871 176.870 0.092 0.000 0.998 140 L CA -2.687 52.209 54.840 0.092 0.000 0.817 140 L CB 2.884 45.007 42.059 0.107 0.000 1.338 140 L HN -0.092 nan 8.230 nan 0.000 0.414 141 P HA 0.053 nan 4.420 nan 0.000 0.271 141 P C 0.880 178.227 177.300 0.078 0.000 1.218 141 P CA -0.261 62.878 63.100 0.064 0.000 0.780 141 P CB 1.347 33.071 31.700 0.041 0.000 0.901 142 V N 2.925 122.886 119.914 0.078 0.000 2.250 142 V HA -0.332 3.800 4.120 0.019 0.000 0.250 142 V C 2.701 178.819 176.094 0.040 0.000 1.060 142 V CA 2.911 65.266 62.300 0.092 0.000 1.030 142 V CB -1.661 30.190 31.823 0.048 0.000 0.643 142 V HN 0.839 nan 8.190 nan 0.000 0.445 143 C N -0.036 119.261 119.300 -0.005 0.000 2.401 143 C HA -0.168 4.304 4.460 0.019 0.000 0.286 143 C C 2.200 177.201 174.990 0.018 0.000 1.332 143 C CA 0.693 59.702 59.018 -0.016 0.000 1.795 143 C CB -1.410 26.320 27.740 -0.017 0.000 1.922 143 C HN 0.528 nan 8.230 nan 0.000 0.520 144 K N 0.496 120.923 120.400 0.046 0.000 2.444 144 K HA 0.270 4.601 4.320 0.019 0.000 0.193 144 K C 1.245 177.901 176.600 0.093 0.000 1.024 144 K CA 0.287 56.609 56.287 0.059 0.000 1.077 144 K CB 0.037 32.571 32.500 0.056 0.000 0.833 144 K HN 0.612 nan 8.250 nan 0.000 0.517 145 L N 0.308 121.609 121.223 0.130 0.000 2.693 145 L HA 0.179 4.530 4.340 0.019 0.000 0.235 145 L C 1.169 178.154 176.870 0.192 0.000 1.127 145 L CA 0.186 55.151 54.840 0.209 0.000 0.914 145 L CB 0.305 42.578 42.059 0.356 0.000 1.193 145 L HN 0.071 nan 8.230 nan 0.000 0.502 146 L N -0.549 120.719 121.223 0.076 0.000 2.910 146 L HA 0.370 4.722 4.340 0.019 0.000 0.252 146 L C 1.195 178.071 176.870 0.010 0.000 1.195 146 L CA 0.429 55.273 54.840 0.006 0.000 1.003 146 L CB 0.566 42.557 42.059 -0.114 0.000 1.328 146 L HN 0.368 nan 8.230 nan 0.000 0.540 147 G N -0.481 108.338 108.800 0.032 0.000 2.352 147 G HA2 -0.062 3.910 3.960 0.019 0.000 0.204 147 G HA3 -0.062 3.910 3.960 0.019 0.000 0.204 147 G C 0.443 175.349 174.900 0.010 0.000 1.004 147 G CA -0.278 44.832 45.100 0.016 0.000 0.648 147 G HN 0.735 nan 8.290 nan 0.000 0.491 148 G N -0.947 107.858 108.800 0.009 0.000 2.333 148 G HA2 0.527 4.498 3.960 0.019 0.000 0.330 148 G HA3 0.527 4.498 3.960 0.019 0.000 0.330 148 G C -0.990 173.912 174.900 0.004 0.000 1.465 148 G CA 0.370 45.476 45.100 0.010 0.000 0.996 148 G HN 0.901 nan 8.290 nan 0.000 0.655 149 Q N -0.359 119.446 119.800 0.008 0.000 2.279 149 Q HA 0.588 4.940 4.340 0.019 0.000 0.256 149 Q C 1.069 177.073 176.000 0.006 0.000 0.937 149 Q CA -0.477 55.330 55.803 0.006 0.000 0.933 149 Q CB 0.661 29.405 28.738 0.010 0.000 1.189 149 Q HN 0.522 nan 8.270 nan 0.000 0.417 150 R N 2.258 122.761 120.500 0.005 0.000 2.335 150 R HA 0.278 4.630 4.340 0.019 0.000 0.210 150 R C -0.104 176.203 176.300 0.012 0.000 0.892 150 R CA 0.219 56.324 56.100 0.007 0.000 1.048 150 R CB 0.807 31.110 30.300 0.005 0.000 1.067 150 R HN 0.416 nan 8.270 nan 0.000 0.524 151 R N -0.728 119.780 120.500 0.012 0.000 2.643 151 R HA 0.143 4.494 4.340 0.019 0.000 0.269 151 R C -0.942 175.364 176.300 0.010 0.000 1.037 151 R CA -0.540 55.568 56.100 0.014 0.000 0.894 151 R CB 1.620 31.933 30.300 0.023 0.000 1.238 151 R HN -0.109 nan 8.270 nan 0.000 0.459 152 D N 0.926 121.330 120.400 0.007 0.000 2.338 152 D HA 0.083 4.735 4.640 0.019 0.000 0.208 152 D C -0.029 176.273 176.300 0.003 0.000 0.997 152 D CA 0.912 54.915 54.000 0.004 0.000 0.880 152 D CB 0.580 41.381 40.800 0.001 0.000 0.980 152 D HN 0.238 nan 8.370 nan 0.000 0.509 153 R N 0.218 120.721 120.500 0.005 0.000 2.837 153 R HA 0.671 5.023 4.340 0.019 0.000 0.271 153 R C -0.739 175.577 176.300 0.026 0.000 0.993 153 R CA -0.726 55.377 56.100 0.006 0.000 0.931 153 R CB 1.933 32.222 30.300 -0.019 0.000 1.206 153 R HN -0.139 nan 8.270 nan 0.000 0.474 154 I N 1.083 121.686 120.570 0.054 0.000 2.499 154 I HA 0.333 4.514 4.170 0.019 0.000 0.288 154 I C 0.196 176.384 176.117 0.117 0.000 1.048 154 I CA -0.892 60.468 61.300 0.100 0.000 1.062 154 I CB 2.127 40.203 38.000 0.128 0.000 1.238 154 I HN 0.752 nan 8.210 nan 0.000 0.426 155 A N 4.613 127.492 122.820 0.098 0.000 2.561 155 A HA 0.590 4.922 4.320 0.019 0.000 0.234 155 A C 0.146 177.834 177.584 0.173 0.000 1.055 155 A CA 0.254 52.332 52.037 0.069 0.000 0.756 155 A CB 0.115 19.161 19.000 0.077 0.000 0.986 155 A HN 0.868 nan 8.150 nan 0.000 0.505 156 A N 1.464 124.319 122.820 0.058 0.000 2.386 156 A HA 0.735 5.066 4.320 0.019 0.000 0.311 156 A C -0.700 177.034 177.584 0.250 0.000 1.068 156 A CA -0.532 51.580 52.037 0.124 0.000 0.743 156 A CB 0.902 19.739 19.000 -0.272 0.000 1.258 156 A HN 1.672 nan 8.150 nan 0.000 0.429 157 Y N 1.031 121.496 120.300 0.275 0.000 2.485 157 Y HA 0.770 5.333 4.550 0.022 0.000 0.345 157 Y C -0.603 175.395 175.900 0.163 0.000 0.998 157 Y CA -1.836 56.396 58.100 0.219 0.000 1.059 157 Y CB 0.928 39.643 38.460 0.425 0.000 1.234 157 Y HN 0.418 nan 8.280 nan 0.000 0.461 158 I N 3.177 123.777 120.570 0.051 0.000 2.396 158 I HA 0.108 4.289 4.170 0.019 0.000 0.289 158 I C 0.138 176.317 176.117 0.103 0.000 1.056 158 I CA 0.220 61.445 61.300 -0.125 0.000 1.365 158 I CB 0.970 38.805 38.000 -0.275 0.000 1.407 158 I HN 0.753 nan 8.210 nan 0.000 0.509 159 S N 5.159 120.847 115.700 -0.019 0.000 2.420 159 S HA 0.651 5.132 4.470 0.019 0.000 0.313 159 S C 0.138 174.816 174.600 0.130 0.000 1.079 159 S CA -0.080 58.167 58.200 0.079 0.000 1.104 159 S CB 0.505 63.648 63.200 -0.094 0.000 0.969 159 S HN 1.084 nan 8.310 nan 0.000 0.471 160 G N 4.101 113.024 108.800 0.205 0.000 3.277 160 G HA2 -0.155 3.817 3.960 0.019 0.000 0.684 160 G HA3 -0.155 3.817 3.960 0.019 0.000 0.684 160 G C -0.836 174.212 174.900 0.246 0.000 0.923 160 G CA -0.539 44.677 45.100 0.193 0.000 0.779 160 G HN 0.889 nan 8.290 nan 0.000 0.508 161 L N 4.814 126.163 121.223 0.210 0.000 2.314 161 L HA 0.389 4.741 4.340 0.019 0.000 0.275 161 L C -1.575 175.375 176.870 0.134 0.000 1.068 161 L CA -1.859 53.090 54.840 0.181 0.000 0.894 161 L CB 1.473 43.615 42.059 0.138 0.000 1.275 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 P HA 0.195 nan 4.420 nan 0.000 0.220 162 P C -0.434 176.902 177.300 0.061 0.000 1.806 162 P CA 0.012 63.155 63.100 0.071 0.000 0.976 162 P CB 0.330 32.056 31.700 0.044 0.000 1.952 163 E N 0.530 120.764 120.200 0.056 0.000 2.320 163 E HA 0.175 4.537 4.350 0.019 0.000 0.264 163 E C 0.284 176.898 176.600 0.024 0.000 0.923 163 E CA -0.621 55.803 56.400 0.040 0.000 0.796 163 E CB 1.521 31.246 29.700 0.041 0.000 1.262 163 E HN -0.036 nan 8.360 nan 0.000 0.428 164 D N 0.131 120.541 120.400 0.016 0.000 2.183 164 D HA -0.049 4.603 4.640 0.019 0.000 0.203 164 D C 0.767 177.071 176.300 0.006 0.000 0.969 164 D CA 1.281 55.287 54.000 0.010 0.000 0.842 164 D CB 0.225 41.030 40.800 0.008 0.000 0.957 164 D HN 0.473 nan 8.370 nan 0.000 0.484 165 T N -2.999 111.556 114.554 0.001 0.000 2.883 165 T HA 0.406 4.768 4.350 0.019 0.000 0.296 165 T C 1.045 175.734 174.700 -0.017 0.000 1.117 165 T CA -1.002 61.093 62.100 -0.007 0.000 1.006 165 T CB 2.293 71.154 68.868 -0.011 0.000 1.191 165 T HN -0.012 nan 8.240 nan 0.000 0.508 166 R N 1.016 121.498 120.500 -0.031 0.000 2.081 166 R HA -0.004 4.347 4.340 0.019 0.000 0.235 166 R C 2.300 178.563 176.300 -0.062 0.000 1.131 166 R CA 1.371 57.437 56.100 -0.057 0.000 0.960 166 R CB -1.341 28.912 30.300 -0.079 0.000 0.856 166 R HN 0.654 nan 8.270 nan 0.000 0.436 167 A N 2.314 125.104 122.820 -0.050 0.000 1.883 167 A HA -0.184 4.147 4.320 0.019 0.000 0.217 167 A C 2.065 179.625 177.584 -0.039 0.000 1.186 167 A CA 1.828 53.837 52.037 -0.048 0.000 0.624 167 A CB -0.423 18.555 19.000 -0.038 0.000 0.822 167 A HN 0.391 nan 8.150 nan 0.000 0.444 168 K N -0.920 119.465 120.400 -0.025 0.000 2.362 168 K HA -0.065 4.266 4.320 0.019 0.000 0.200 168 K C 2.152 178.748 176.600 -0.007 0.000 1.046 168 K CA 1.076 57.355 56.287 -0.013 0.000 0.952 168 K CB -0.092 32.406 32.500 -0.003 0.000 0.753 168 K HN 0.406 nan 8.250 nan 0.000 0.466 169 R N -0.058 120.432 120.500 -0.016 0.000 2.112 169 R HA 0.095 4.447 4.340 0.019 0.000 0.216 169 R C 2.306 178.584 176.300 -0.035 0.000 1.080 169 R CA 0.731 56.827 56.100 -0.007 0.000 0.996 169 R CB -0.037 30.257 30.300 -0.009 0.000 0.902 169 R HN 0.104 nan 8.270 nan 0.000 0.449 170 A N 1.478 124.255 122.820 -0.072 0.000 1.902 170 A HA -0.159 4.173 4.320 0.019 0.000 0.217 170 A C 1.852 179.388 177.584 -0.081 0.000 1.181 170 A CA 1.203 53.178 52.037 -0.104 0.000 0.623 170 A CB -0.207 18.723 19.000 -0.116 0.000 0.818 170 A HN 0.145 nan 8.150 nan 0.000 0.443 171 E N -0.415 119.753 120.200 -0.053 0.000 2.038 171 E HA -0.218 4.144 4.350 0.019 0.000 0.195 171 E C 1.997 178.582 176.600 -0.025 0.000 1.000 171 E CA 1.378 57.754 56.400 -0.041 0.000 0.803 171 E CB -0.611 29.070 29.700 -0.032 0.000 0.750 171 E HN 0.490 nan 8.360 nan 0.000 0.448 172 L N 0.951 122.176 121.223 0.004 0.000 2.042 172 L HA -0.171 4.180 4.340 0.019 0.000 0.210 172 L C 2.251 179.197 176.870 0.128 0.000 1.076 172 L CA 2.012 56.888 54.840 0.060 0.000 0.749 172 L CB -0.757 41.364 42.059 0.102 0.000 0.893 172 L HN 0.072 nan 8.230 nan 0.000 0.432 173 A N -0.560 122.288 122.820 0.047 0.000 1.851 173 A HA -0.209 4.122 4.320 0.019 0.000 0.216 173 A C 2.439 180.021 177.584 -0.003 0.000 1.195 173 A CA 2.199 54.218 52.037 -0.030 0.000 0.622 173 A CB -1.333 17.486 19.000 -0.302 0.000 0.831 173 A HN 0.540 nan 8.150 nan 0.000 0.444 174 A N -0.534 122.249 122.820 -0.062 0.000 2.019 174 A HA 0.195 4.527 4.320 0.019 0.000 0.219 174 A C 2.427 180.023 177.584 0.021 0.000 1.164 174 A CA 1.959 53.979 52.037 -0.030 0.000 0.644 174 A CB -0.874 18.092 19.000 -0.057 0.000 0.805 174 A HN 1.087 nan 8.150 nan 0.000 0.449 175 A N -1.295 121.518 122.820 -0.012 0.000 1.902 175 A HA -0.143 4.189 4.320 0.019 0.000 0.217 175 A C 1.934 179.445 177.584 -0.122 0.000 1.181 175 A CA 1.283 53.254 52.037 -0.109 0.000 0.623 175 A CB -0.823 18.048 19.000 -0.214 0.000 0.818 175 A HN 0.749 nan 8.150 nan 0.000 0.443 176 W N -0.322 121.021 121.300 0.071 0.000 2.519 176 W HA -0.023 4.644 4.660 0.011 0.000 0.266 176 W C 2.526 179.229 176.519 0.306 0.000 1.253 176 W CA 1.071 58.483 57.345 0.111 0.000 1.274 176 W CB 0.024 29.485 29.460 0.001 0.000 1.114 176 W HN 0.506 nan 8.180 nan 0.000 0.596 177 Q N 0.586 120.702 119.800 0.527 0.000 2.079 177 Q HA -0.155 4.196 4.340 0.019 0.000 0.200 177 Q C 2.246 178.397 176.000 0.253 0.000 0.974 177 Q CA 1.764 57.838 55.803 0.451 0.000 0.840 177 Q CB -0.364 28.557 28.738 0.306 0.000 0.898 177 Q HN 0.170 nan 8.270 nan 0.000 0.430 178 A N 0.398 123.308 122.820 0.150 0.000 2.216 178 A HA -0.088 4.243 4.320 0.019 0.000 0.214 178 A C 1.389 179.019 177.584 0.076 0.000 1.160 178 A CA 0.873 52.953 52.037 0.072 0.000 0.725 178 A CB -0.063 18.942 19.000 0.009 0.000 0.784 178 A HN 0.240 nan 8.150 nan 0.000 0.472 179 K N -1.381 119.116 120.400 0.162 0.000 2.399 179 K HA 0.287 4.619 4.320 0.019 0.000 0.204 179 K C 0.728 177.492 176.600 0.273 0.000 1.023 179 K CA 0.396 56.802 56.287 0.199 0.000 1.127 179 K CB 0.282 32.900 32.500 0.197 0.000 0.856 179 K HN 0.558 nan 8.250 nan 0.000 0.514 180 G N 1.391 110.313 108.800 0.203 0.000 2.131 180 G HA2 -0.246 3.725 3.960 0.019 0.000 0.223 180 G HA3 -0.246 3.725 3.960 0.019 0.000 0.223 180 G C -0.279 174.568 174.900 -0.088 0.000 0.990 180 G CA -0.442 44.678 45.100 0.034 0.000 0.671 180 G HN 0.203 nan 8.290 nan 0.000 0.521 181 F N 1.332 121.319 119.950 0.061 0.000 2.415 181 F HA 0.544 5.081 4.527 0.017 0.000 0.348 181 F C 1.255 177.009 175.800 -0.076 0.000 1.119 181 F CA 0.039 58.004 58.000 -0.058 0.000 1.069 181 F CB 2.183 41.141 39.000 -0.070 0.000 1.124 181 F HN 0.166 nan 8.300 nan 0.000 0.472 182 S N -0.175 115.490 115.700 -0.057 0.000 2.730 182 S HA 0.349 4.831 4.470 0.019 0.000 0.244 182 S C -0.117 174.419 174.600 -0.106 0.000 1.022 182 S CA -0.347 57.870 58.200 0.028 0.000 1.014 182 S CB 0.105 63.310 63.200 0.008 0.000 0.963 182 S HN 0.320 nan 8.310 nan 0.000 0.540 183 S N 0.907 116.341 115.700 -0.445 0.000 2.571 183 S HA 0.796 5.278 4.470 0.019 0.000 0.284 183 S C -1.442 172.928 174.600 -0.384 0.000 1.128 183 S CA -0.543 57.469 58.200 -0.314 0.000 0.970 183 S CB 1.062 64.119 63.200 -0.238 0.000 1.039 183 S HN 0.393 nan 8.310 nan 0.000 0.485 184 F N 1.361 121.529 119.950 0.363 0.000 2.601 184 F HA 0.579 5.120 4.527 0.024 0.000 0.309 184 F C -0.053 175.976 175.800 0.383 0.000 1.089 184 F CA -0.826 57.402 58.000 0.380 0.000 0.940 184 F CB 1.856 40.998 39.000 0.238 0.000 1.273 184 F HN 0.289 nan 8.300 nan 0.000 0.450 185 K N 2.835 123.563 120.400 0.548 0.000 2.324 185 K HA 0.639 4.971 4.320 0.019 0.000 0.253 185 K C -1.628 175.169 176.600 0.329 0.000 0.932 185 K CA -0.677 55.788 56.287 0.296 0.000 0.799 185 K CB 1.668 34.325 32.500 0.262 0.000 1.154 185 K HN 0.570 nan 8.250 nan 0.000 0.425 186 F N 1.165 121.179 119.950 0.107 0.000 2.480 186 F HA 0.700 5.238 4.527 0.018 0.000 0.329 186 F C -0.534 175.314 175.800 0.079 0.000 1.091 186 F CA -1.191 56.865 58.000 0.092 0.000 0.972 186 F CB 1.401 40.438 39.000 0.061 0.000 1.150 186 F HN 0.419 nan 8.300 nan 0.000 0.467 187 A N 2.906 125.806 122.820 0.133 0.000 2.350 187 A HA 0.391 4.723 4.320 0.019 0.000 0.293 187 A C 1.250 178.899 177.584 0.108 0.000 1.231 187 A CA 0.063 52.136 52.037 0.060 0.000 0.883 187 A CB -0.319 18.731 19.000 0.084 0.000 1.133 187 A HN 1.119 nan 8.150 nan 0.000 0.533 188 S N 3.151 118.850 115.700 -0.002 0.000 2.365 188 S HA -0.077 4.405 4.470 0.019 0.000 0.225 188 S C -0.711 173.976 174.600 0.144 0.000 1.039 188 S CA 1.254 59.544 58.200 0.150 0.000 1.033 188 S CB -1.729 61.516 63.200 0.075 0.000 0.887 188 S HN 0.609 nan 8.310 nan 0.000 0.447 196 A N -0.061 122.815 122.820 0.093 0.000 2.132 196 A HA 0.111 4.443 4.320 0.019 0.000 0.213 196 A C 1.999 179.625 177.584 0.071 0.000 1.154 196 A CA 1.112 53.215 52.037 0.111 0.000 0.753 196 A CB -0.123 18.939 19.000 0.103 0.000 0.826 196 A HN 0.326 nan 8.150 nan 0.000 0.469 197 K N 0.649 121.060 120.400 0.017 0.000 2.007 197 K HA -0.064 4.268 4.320 0.019 0.000 0.206 197 K C 1.085 177.610 176.600 -0.125 0.000 1.047 197 K CA 0.749 57.011 56.287 -0.041 0.000 0.937 197 K CB -0.476 32.007 32.500 -0.030 0.000 0.718 197 K HN 0.624 nan 8.250 nan 0.000 0.438 201 I N 1.816 122.229 120.570 -0.262 0.000 2.361 201 I HA -0.158 4.024 4.170 0.019 0.000 0.251 201 I C 1.937 177.928 176.117 -0.210 0.000 1.133 201 I CA 0.944 62.122 61.300 -0.203 0.000 1.413 201 I CB 0.114 38.013 38.000 -0.168 0.000 1.073 201 I HN 0.278 nan 8.210 nan 0.000 0.424 202 L N 0.196 121.266 121.223 -0.255 0.000 2.109 202 L HA -0.186 4.165 4.340 0.019 0.000 0.207 202 L C 2.701 179.453 176.870 -0.197 0.000 1.086 202 L CA 0.914 55.606 54.840 -0.247 0.000 0.760 202 L CB -0.488 41.393 42.059 -0.296 0.000 0.910 202 L HN 0.224 nan 8.230 nan 0.000 0.437 203 R N 0.523 120.916 120.500 -0.178 0.000 2.075 203 R HA -0.192 4.160 4.340 0.019 0.000 0.232 203 R C 2.018 178.249 176.300 -0.116 0.000 1.126 203 R CA 1.475 57.504 56.100 -0.119 0.000 0.963 203 R CB -0.287 29.952 30.300 -0.102 0.000 0.858 203 R HN 0.144 nan 8.270 nan 0.000 0.435 204 E N -0.031 120.081 120.200 -0.147 0.000 2.023 204 E HA -0.181 4.180 4.350 0.019 0.000 0.196 204 E C 1.955 178.496 176.600 -0.097 0.000 1.003 204 E CA 1.615 57.947 56.400 -0.114 0.000 0.809 204 E CB -0.241 29.384 29.700 -0.124 0.000 0.755 204 E HN 0.119 nan 8.360 nan 0.000 0.449 205 R N -0.219 120.211 120.500 -0.116 0.000 2.148 205 R HA 0.046 4.398 4.340 0.019 0.000 0.227 205 R C 1.683 177.919 176.300 -0.106 0.000 1.103 205 R CA 1.105 57.141 56.100 -0.107 0.000 0.983 205 R CB -0.137 30.089 30.300 -0.122 0.000 0.874 205 R HN 0.273 nan 8.270 nan 0.000 0.451 206 L N -1.136 120.013 121.223 -0.124 0.000 2.638 206 L HA 0.366 4.718 4.340 0.019 0.000 0.232 206 L C 0.758 177.598 176.870 -0.050 0.000 1.099 206 L CA 0.042 54.811 54.840 -0.117 0.000 0.883 206 L CB 0.061 41.985 42.059 -0.226 0.000 1.136 206 L HN 0.423 nan 8.230 nan 0.000 0.492 207 G N 1.497 110.271 108.800 -0.044 0.000 2.795 207 G HA2 -0.180 3.792 3.960 0.019 0.000 0.664 207 G HA3 -0.180 3.792 3.960 0.019 0.000 0.664 207 G C -2.441 172.456 174.900 -0.005 0.000 1.381 207 G CA -0.315 44.774 45.100 -0.018 0.000 0.853 207 G HN 0.038 nan 8.290 nan 0.000 0.545 208 P HA 0.388 nan 4.420 nan 0.000 0.266 208 P C 1.006 178.312 177.300 0.011 0.000 1.381 208 P CA 1.229 64.336 63.100 0.012 0.000 0.940 208 P CB 0.716 32.423 31.700 0.012 0.000 1.435 209 A N -0.419 122.408 122.820 0.012 0.000 2.035 209 A HA 0.180 4.511 4.320 0.019 0.000 0.208 209 A C 1.019 178.605 177.584 0.003 0.000 1.206 209 A CA 0.317 52.356 52.037 0.004 0.000 0.773 209 A CB -0.480 18.524 19.000 0.006 0.000 0.878 209 A HN 0.042 nan 8.150 nan 0.000 0.469 210 V N 3.124 123.064 119.914 0.044 0.000 2.673 210 V HA 0.116 4.247 4.120 0.019 0.000 0.303 210 V C 0.600 176.722 176.094 0.047 0.000 1.046 210 V CA -0.040 62.321 62.300 0.100 0.000 1.126 210 V CB 0.526 32.481 31.823 0.220 0.000 0.934 210 V HN 0.654 nan 8.190 nan 0.000 0.487 211 R N 5.821 126.292 120.500 -0.048 0.000 2.346 211 R HA 0.686 5.038 4.340 0.019 0.000 0.311 211 R C -1.360 174.995 176.300 0.092 0.000 0.983 211 R CA -0.597 55.410 56.100 -0.155 0.000 0.880 211 R CB 1.126 31.046 30.300 -0.634 0.000 1.100 211 R HN 0.557 nan 8.270 nan 0.000 0.453 212 I N 2.279 122.996 120.570 0.245 0.000 2.447 212 I HA 0.435 4.617 4.170 0.019 0.000 0.287 212 I C -0.302 175.972 176.117 0.262 0.000 1.023 212 I CA -0.892 60.618 61.300 0.350 0.000 1.083 212 I CB 2.071 40.238 38.000 0.278 0.000 1.245 212 I HN 0.812 nan 8.210 nan 0.000 0.434 213 A N 4.652 127.506 122.820 0.056 0.000 2.294 213 A HA 0.726 5.058 4.320 0.019 0.000 0.330 213 A C -0.840 176.440 177.584 -0.507 0.000 1.133 213 A CA -0.507 51.167 52.037 -0.606 0.000 0.836 213 A CB 1.553 19.339 19.000 -2.023 0.000 1.190 213 A HN 0.839 nan 8.150 nan 0.000 0.492 214 C N 1.864 120.787 119.300 -0.628 0.000 2.319 214 C HA 0.607 5.079 4.460 0.019 0.000 0.323 214 C C -0.251 174.422 174.990 -0.527 0.000 1.277 214 C CA -0.616 57.894 59.018 -0.847 0.000 1.517 214 C CB -0.008 27.285 27.740 -0.744 0.000 2.206 214 C HN 0.961 nan 8.230 nan 0.000 0.486 218 W N -0.569 120.792 121.300 0.101 0.000 1.002 218 W HA -0.280 4.391 4.660 0.018 0.000 0.223 218 W C 1.074 177.593 176.519 -0.001 0.000 0.933 218 W CA 1.132 58.506 57.345 0.049 0.000 0.361 218 W CB -1.881 27.584 29.460 0.008 0.000 1.930 218 W HN 0.440 nan 8.180 nan 0.000 1.341 219 A N 2.025 124.895 122.820 0.083 0.000 3.074 219 A HA 0.378 4.709 4.320 0.019 0.000 0.251 219 A C 0.059 177.307 177.584 -0.559 0.000 1.695 219 A CA 0.741 52.677 52.037 -0.168 0.000 1.343 219 A CB -0.839 18.074 19.000 -0.144 0.000 1.078 219 A HN 0.332 nan 8.150 nan 0.000 0.644 220 H N -0.362 118.771 119.070 0.105 0.000 2.961 220 H HA 0.325 4.892 4.556 0.019 0.000 0.371 220 H C -0.007 175.358 175.328 0.062 0.000 1.190 220 H CA -0.088 56.002 56.048 0.070 0.000 1.138 220 H CB 1.448 31.242 29.762 0.052 0.000 1.816 220 H HN 0.409 nan 8.280 nan 0.000 0.551 221 T N -1.554 113.102 114.554 0.171 0.000 2.868 221 T HA 0.340 4.702 4.350 0.019 0.000 0.292 221 T C 1.557 176.319 174.700 0.103 0.000 1.028 221 T CA -0.093 62.073 62.100 0.110 0.000 1.059 221 T CB 1.195 70.110 68.868 0.078 0.000 0.991 221 T HN 0.677 nan 8.240 nan 0.000 0.531 222 A N 1.893 124.756 122.820 0.071 0.000 1.903 222 A HA -0.119 4.213 4.320 0.019 0.000 0.219 222 A C 2.691 180.297 177.584 0.037 0.000 1.191 222 A CA 2.399 54.466 52.037 0.050 0.000 0.638 222 A CB -1.630 17.393 19.000 0.038 0.000 0.823 222 A HN 0.864 nan 8.150 nan 0.000 0.451 223 S N -0.475 115.247 115.700 0.038 0.000 2.359 223 S HA -0.241 4.241 4.470 0.019 0.000 0.223 223 S C 1.902 176.516 174.600 0.025 0.000 1.039 223 S CA 1.919 60.136 58.200 0.029 0.000 1.042 223 S CB -0.392 62.827 63.200 0.032 0.000 0.915 223 S HN 0.731 nan 8.310 nan 0.000 0.439 224 E N 0.970 121.197 120.200 0.044 0.000 2.051 224 E HA -0.092 4.269 4.350 0.019 0.000 0.192 224 E C 2.378 178.952 176.600 -0.044 0.000 0.991 224 E CA 1.045 57.466 56.400 0.035 0.000 0.799 224 E CB -0.293 29.480 29.700 0.122 0.000 0.748 224 E HN 0.507 nan 8.360 nan 0.000 0.449 225 A N 0.873 123.666 122.820 -0.046 0.000 1.908 225 A HA -0.174 4.157 4.320 0.019 0.000 0.218 225 A C 2.515 180.052 177.584 -0.080 0.000 1.181 225 A CA 1.348 53.313 52.037 -0.120 0.000 0.627 225 A CB -0.783 18.190 19.000 -0.046 0.000 0.818 225 A HN 0.131 nan 8.150 nan 0.000 0.445 226 V N -0.181 119.713 119.914 -0.034 0.000 2.287 226 V HA -0.277 3.854 4.120 0.019 0.000 0.248 226 V C 3.074 179.153 176.094 -0.026 0.000 1.053 226 V CA 2.096 64.382 62.300 -0.023 0.000 1.027 226 V CB -1.250 30.569 31.823 -0.007 0.000 0.646 226 V HN 0.633 nan 8.190 nan 0.000 0.447 227 A N -0.396 122.410 122.820 -0.023 0.000 1.902 227 A HA -0.148 4.184 4.320 0.019 0.000 0.217 227 A C 2.209 179.778 177.584 -0.025 0.000 1.181 227 A CA 1.804 53.831 52.037 -0.017 0.000 0.623 227 A CB -0.520 18.477 19.000 -0.006 0.000 0.818 227 A HN 0.507 nan 8.150 nan 0.000 0.443 228 L N -0.615 120.577 121.223 -0.051 0.000 1.994 228 L HA -0.191 4.161 4.340 0.019 0.000 0.208 228 L C 2.528 179.375 176.870 -0.037 0.000 1.071 228 L CA 1.461 56.267 54.840 -0.057 0.000 0.745 228 L CB -0.612 41.364 42.059 -0.138 0.000 0.892 228 L HN 0.360 nan 8.230 nan 0.000 0.431 229 I N -0.211 120.327 120.570 -0.052 0.000 2.163 229 I HA -0.326 3.856 4.170 0.019 0.000 0.243 229 I C 2.575 178.683 176.117 -0.016 0.000 1.085 229 I CA 1.494 62.775 61.300 -0.032 0.000 1.347 229 I CB -0.362 37.616 38.000 -0.037 0.000 1.044 229 I HN 0.228 nan 8.210 nan 0.000 0.408 230 K N 0.849 121.238 120.400 -0.019 0.000 2.209 230 K HA -0.032 4.300 4.320 0.019 0.000 0.204 230 K C 1.048 177.633 176.600 -0.025 0.000 1.048 230 K CA 0.729 57.004 56.287 -0.019 0.000 0.940 230 K CB -0.101 32.389 32.500 -0.016 0.000 0.729 230 K HN 0.307 nan 8.250 nan 0.000 0.451 234 P HA -0.088 nan 4.420 nan 0.000 0.236 234 P C -0.005 177.050 177.300 -0.408 0.000 1.172 234 P CA 1.240 64.152 63.100 -0.313 0.000 0.759 234 P CB -0.150 31.301 31.700 -0.416 0.000 0.843 235 H N -2.441 116.643 119.070 0.024 0.000 2.674 235 H HA 0.435 5.003 4.556 0.019 0.000 0.274 235 H C 0.729 176.079 175.328 0.036 0.000 1.121 235 H CA -0.076 55.986 56.048 0.023 0.000 1.132 235 H CB 0.217 29.988 29.762 0.016 0.000 1.606 235 H HN -0.010 nan 8.280 nan 0.000 0.558 236 G N 1.921 110.780 108.800 0.097 0.000 2.587 236 G HA2 -0.249 3.723 3.960 0.019 0.000 0.274 236 G HA3 -0.249 3.723 3.960 0.019 0.000 0.274 236 G C -0.639 174.336 174.900 0.124 0.000 1.046 236 G CA -0.446 44.709 45.100 0.092 0.000 1.308 236 G HN 0.255 nan 8.290 nan 0.000 0.529 237 L N 2.410 123.701 121.223 0.115 0.000 2.313 237 L HA 0.643 4.995 4.340 0.019 0.000 0.282 237 L C 1.295 178.268 176.870 0.171 0.000 1.092 237 L CA -0.598 54.317 54.840 0.125 0.000 0.831 237 L CB 0.364 42.469 42.059 0.076 0.000 1.159 237 L HN 0.499 nan 8.230 nan 0.000 0.442 238 W N 6.882 128.145 121.300 -0.062 0.000 2.352 238 W HA -0.037 4.632 4.660 0.016 0.000 0.322 238 W C 0.048 176.589 176.519 0.038 0.000 1.208 238 W CA 1.391 58.708 57.345 -0.047 0.000 1.286 238 W CB -0.296 29.085 29.460 -0.132 0.000 1.167 238 W HN 0.470 nan 8.180 nan 0.000 0.469 239 F N -2.042 117.794 119.950 -0.189 0.000 2.662 239 F HA 0.740 5.277 4.527 0.018 0.000 0.312 239 F C -0.850 174.800 175.800 -0.249 0.000 1.113 239 F CA -2.022 55.796 58.000 -0.303 0.000 0.951 239 F CB 0.413 39.086 39.000 -0.545 0.000 1.344 239 F HN -0.015 nan 8.300 nan 0.000 0.462 240 A N 1.224 124.077 122.820 0.054 0.000 2.303 240 A HA 0.593 4.925 4.320 0.019 0.000 0.320 240 A C -0.947 176.642 177.584 0.009 0.000 1.192 240 A CA -0.523 51.488 52.037 -0.043 0.000 0.821 240 A CB 0.919 19.881 19.000 -0.063 0.000 1.188 240 A HN 0.874 nan 8.150 nan 0.000 0.492 241 E N 2.364 122.534 120.200 -0.051 0.000 2.166 241 E HA 0.520 4.882 4.350 0.019 0.000 0.275 241 E C 0.184 176.599 176.600 -0.309 0.000 0.941 241 E CA -0.065 56.254 56.400 -0.136 0.000 0.784 241 E CB 1.114 30.774 29.700 -0.068 0.000 1.115 241 E HN 1.857 nan 8.360 nan 0.000 0.399 242 A N 5.147 127.738 122.820 -0.381 0.000 2.519 242 A HA -0.109 4.222 4.320 0.019 0.000 0.297 242 A C -1.772 175.617 177.584 -0.325 0.000 1.472 242 A CA 0.463 52.161 52.037 -0.566 0.000 0.739 242 A CB -1.322 16.838 19.000 -1.400 0.000 1.096 242 A HN 0.734 nan 8.150 nan 0.000 0.414 243 P HA 0.053 nan 4.420 nan 0.000 0.221 243 P C 0.761 178.125 177.300 0.108 0.000 1.150 243 P CA 1.957 65.043 63.100 -0.023 0.000 0.800 243 P CB -0.264 31.417 31.700 -0.032 0.000 0.787 244 V N -4.466 115.510 119.914 0.104 0.000 3.167 244 V HA 0.570 4.702 4.120 0.019 0.000 0.310 244 V C -0.125 176.125 176.094 0.260 0.000 1.207 244 V CA -1.595 60.809 62.300 0.174 0.000 1.059 244 V CB 1.827 33.727 31.823 0.129 0.000 1.079 244 V HN -0.252 nan 8.190 nan 0.000 0.446 245 R N 0.545 121.187 120.500 0.236 0.000 2.734 245 R HA 0.221 4.572 4.340 0.019 0.000 0.266 245 R C 1.365 177.809 176.300 0.240 0.000 1.044 245 R CA 0.540 56.786 56.100 0.243 0.000 1.128 245 R CB -0.206 30.157 30.300 0.105 0.000 1.010 245 R HN 0.944 nan 8.270 nan 0.000 0.461 246 T N 1.859 116.539 114.554 0.209 0.000 2.699 246 T HA -0.165 4.196 4.350 0.019 0.000 0.268 246 T C 1.204 175.974 174.700 0.117 0.000 1.036 246 T CA 1.870 64.087 62.100 0.195 0.000 1.147 246 T CB -0.039 68.884 68.868 0.092 0.000 0.862 246 T HN 0.550 nan 8.240 nan 0.000 0.446 247 E N 0.893 121.125 120.200 0.053 0.000 2.427 247 E HA 0.013 4.374 4.350 0.019 0.000 0.196 247 E C 0.903 177.521 176.600 0.030 0.000 1.028 247 E CA 0.268 56.680 56.400 0.020 0.000 0.864 247 E CB -0.075 29.620 29.700 -0.009 0.000 0.813 247 E HN 0.260 nan 8.360 nan 0.000 0.514 248 D N 0.527 120.962 120.400 0.057 0.000 2.934 248 D HA 0.050 4.701 4.640 0.019 0.000 0.237 248 D C 0.752 177.086 176.300 0.055 0.000 1.158 248 D CA -0.000 54.032 54.000 0.053 0.000 0.971 248 D CB -0.441 40.399 40.800 0.068 0.000 1.123 248 D HN 0.151 nan 8.370 nan 0.000 0.467 249 I N -0.088 120.505 120.570 0.039 0.000 2.315 249 I HA -0.278 3.903 4.170 0.019 0.000 0.251 249 I C 1.578 177.712 176.117 0.028 0.000 1.125 249 I CA 0.827 62.147 61.300 0.033 0.000 1.392 249 I CB 0.001 38.003 38.000 0.004 0.000 1.065 249 I HN 0.123 nan 8.210 nan 0.000 0.424 250 D N 1.120 121.533 120.400 0.022 0.000 2.084 250 D HA -0.103 4.549 4.640 0.019 0.000 0.196 250 D C 2.259 178.575 176.300 0.027 0.000 0.985 250 D CA 1.651 55.663 54.000 0.020 0.000 0.826 250 D CB -0.630 40.180 40.800 0.015 0.000 0.978 250 D HN 0.331 nan 8.370 nan 0.000 0.456 251 G N 0.948 109.769 108.800 0.035 0.000 2.469 251 G HA2 -0.259 3.712 3.960 0.019 0.000 0.219 251 G HA3 -0.259 3.712 3.960 0.019 0.000 0.219 251 G C 1.640 176.565 174.900 0.042 0.000 1.150 251 G CA 0.826 45.950 45.100 0.041 0.000 0.763 251 G HN 0.234 nan 8.290 nan 0.000 0.561 252 L N 1.204 122.456 121.223 0.049 0.000 2.017 252 L HA 0.112 4.464 4.340 0.019 0.000 0.208 252 L C 3.151 180.042 176.870 0.034 0.000 1.073 252 L CA 2.272 57.141 54.840 0.048 0.000 0.745 252 L CB -0.667 41.434 42.059 0.069 0.000 0.894 252 L HN 0.242 nan 8.230 nan 0.000 0.432 253 A N -0.517 122.322 122.820 0.031 0.000 1.902 253 A HA -0.250 4.081 4.320 0.019 0.000 0.217 253 A C 2.401 179.996 177.584 0.019 0.000 1.181 253 A CA 1.759 53.810 52.037 0.023 0.000 0.623 253 A CB -0.628 18.384 19.000 0.019 0.000 0.818 253 A HN 0.479 nan 8.150 nan 0.000 0.443 254 R N -0.055 120.456 120.500 0.019 0.000 2.081 254 R HA -0.076 4.276 4.340 0.019 0.000 0.235 254 R C 1.726 178.035 176.300 0.014 0.000 1.131 254 R CA 2.152 58.261 56.100 0.016 0.000 0.960 254 R CB -1.159 29.151 30.300 0.018 0.000 0.856 254 R HN 0.231 nan 8.270 nan 0.000 0.436 255 V N 0.768 120.691 119.914 0.016 0.000 2.307 255 V HA -0.164 3.968 4.120 0.019 0.000 0.245 255 V C 2.337 178.435 176.094 0.007 0.000 1.045 255 V CA 1.960 64.266 62.300 0.010 0.000 1.024 255 V CB -0.870 30.958 31.823 0.009 0.000 0.651 255 V HN 0.571 nan 8.190 nan 0.000 0.449 256 A N -0.306 122.520 122.820 0.010 0.000 1.969 256 A HA -0.002 4.330 4.320 0.019 0.000 0.218 256 A C 2.203 179.793 177.584 0.009 0.000 1.169 256 A CA 1.726 53.768 52.037 0.009 0.000 0.635 256 A CB -0.505 18.502 19.000 0.012 0.000 0.810 256 A HN 0.584 nan 8.150 nan 0.000 0.445 257 A N -1.135 121.691 122.820 0.010 0.000 2.238 257 A HA 0.272 4.603 4.320 0.019 0.000 0.208 257 A C 1.844 179.432 177.584 0.007 0.000 1.177 257 A CA 1.177 53.220 52.037 0.009 0.000 0.804 257 A CB -0.186 18.819 19.000 0.009 0.000 0.823 257 A HN 0.357 nan 8.150 nan 0.000 0.482 258 S N -1.035 114.669 115.700 0.006 0.000 2.523 258 S HA 0.293 4.774 4.470 0.019 0.000 0.217 258 S C 0.374 174.976 174.600 0.002 0.000 0.996 258 S CA 0.430 58.632 58.200 0.004 0.000 0.921 258 S CB 0.337 63.540 63.200 0.004 0.000 0.829 258 S HN 0.719 nan 8.310 nan 0.000 0.495 259 V N -1.151 118.765 119.914 0.003 0.000 2.962 259 V HA 0.627 4.758 4.120 0.019 0.000 0.313 259 V C 0.636 176.736 176.094 0.009 0.000 1.099 259 V CA -0.727 61.575 62.300 0.003 0.000 0.971 259 V CB 1.666 33.489 31.823 -0.000 0.000 1.028 259 V HN 0.012 nan 8.190 nan 0.000 0.430 260 S N 0.880 116.587 115.700 0.011 0.000 2.355 260 S HA -0.091 4.391 4.470 0.019 0.000 0.222 260 S C 1.275 175.892 174.600 0.028 0.000 1.031 260 S CA 1.635 59.846 58.200 0.019 0.000 0.993 260 S CB -0.405 62.807 63.200 0.020 0.000 0.859 260 S HN 1.242 nan 8.310 nan 0.000 0.453 261 T N 2.906 117.477 114.554 0.029 0.000 2.891 261 T HA 0.243 4.604 4.350 0.019 0.000 0.296 261 T C 0.115 174.838 174.700 0.040 0.000 1.025 261 T CA -0.111 62.015 62.100 0.044 0.000 1.149 261 T CB -0.012 68.876 68.868 0.033 0.000 1.007 261 T HN 0.360 nan 8.240 nan 0.000 0.528 262 A N 6.401 129.257 122.820 0.060 0.000 2.520 262 A HA 0.446 4.778 4.320 0.019 0.000 0.245 262 A C 0.461 178.053 177.584 0.013 0.000 1.072 262 A CA -0.411 51.647 52.037 0.034 0.000 0.761 262 A CB -0.145 18.880 19.000 0.041 0.000 1.004 262 A HN 0.791 nan 8.150 nan 0.000 0.499 263 I N 1.409 121.965 120.570 -0.023 0.000 2.392 263 I HA 0.537 4.718 4.170 0.019 0.000 0.295 263 I C 0.597 176.643 176.117 -0.118 0.000 0.985 263 I CA -0.379 60.893 61.300 -0.046 0.000 1.221 263 I CB 1.003 38.984 38.000 -0.031 0.000 1.366 263 I HN 0.695 nan 8.210 nan 0.000 0.467 264 A N 6.858 129.576 122.820 -0.171 0.000 2.330 264 A HA 0.847 5.179 4.320 0.019 0.000 0.313 264 A C -0.503 176.903 177.584 -0.296 0.000 1.124 264 A CA -0.424 51.420 52.037 -0.322 0.000 0.774 264 A CB 1.557 20.188 19.000 -0.616 0.000 1.198 264 A HN 0.650 nan 8.150 nan 0.000 0.465 265 V N -0.722 118.990 119.914 -0.338 0.000 3.202 265 V HA 0.991 5.123 4.120 0.019 0.000 0.306 265 V C 0.423 176.062 176.094 -0.758 0.000 1.283 265 V CA -0.063 61.990 62.300 -0.412 0.000 1.065 265 V CB 1.117 32.815 31.823 -0.208 0.000 1.079 265 V HN 2.356 nan 8.190 nan 0.000 0.448 266 G N 0.514 108.650 108.800 -1.106 0.000 2.624 266 G HA2 -0.177 3.794 3.960 0.019 0.000 0.190 266 G HA3 -0.177 3.794 3.960 0.019 0.000 0.190 266 G C 0.633 174.935 174.900 -0.996 0.000 1.008 266 G CA 0.892 44.882 45.100 -1.850 0.000 0.731 266 G HN 1.383 nan 8.290 nan 0.000 0.478 267 E N 1.218 121.078 120.200 -0.565 0.000 2.171 267 E HA -0.177 4.185 4.350 0.019 0.000 0.197 267 E C 1.743 178.190 176.600 -0.255 0.000 0.997 267 E CA 1.566 57.725 56.400 -0.401 0.000 0.810 267 E CB -0.323 29.014 29.700 -0.604 0.000 0.738 267 E HN 0.582 nan 8.360 nan 0.000 0.467 268 E N 0.212 120.283 120.200 -0.215 0.000 2.465 268 E HA -0.026 4.336 4.350 0.019 0.000 0.191 268 E C -0.248 176.330 176.600 -0.038 0.000 1.053 268 E CA -0.302 55.993 56.400 -0.175 0.000 0.869 268 E CB -0.061 29.547 29.700 -0.154 0.000 0.977 268 E HN 0.246 nan 8.360 nan 0.000 0.483 269 W N 1.084 122.297 121.300 -0.146 0.000 1.833 269 W HA 0.338 5.010 4.660 0.021 0.000 0.390 269 W C 1.630 178.072 176.519 -0.128 0.000 1.680 269 W CA -0.670 56.601 57.345 -0.123 0.000 1.828 269 W CB 0.182 29.592 29.460 -0.083 0.000 1.357 269 W HN -0.029 nan 8.180 nan 0.000 0.720 270 R N -1.182 119.433 120.500 0.192 0.000 2.663 270 R HA 0.088 4.439 4.340 0.019 0.000 0.199 270 R C 0.433 176.809 176.300 0.126 0.000 0.870 270 R CA 0.923 57.095 56.100 0.121 0.000 1.040 270 R CB -0.043 30.312 30.300 0.092 0.000 1.524 270 R HN 0.574 nan 8.270 nan 0.000 0.643 271 T N -3.207 111.394 114.554 0.079 0.000 2.838 271 T HA 0.264 4.625 4.350 0.019 0.000 0.292 271 T C 0.950 175.579 174.700 -0.119 0.000 1.113 271 T CA -0.346 61.747 62.100 -0.013 0.000 1.008 271 T CB 1.747 70.603 68.868 -0.021 0.000 1.259 271 T HN -0.201 nan 8.240 nan 0.000 0.520 272 V N 0.918 120.672 119.914 -0.268 0.000 2.594 272 V HA -0.150 3.982 4.120 0.019 0.000 0.253 272 V C 2.347 178.153 176.094 -0.481 0.000 1.069 272 V CA 1.886 63.962 62.300 -0.373 0.000 1.082 272 V CB -1.305 30.260 31.823 -0.431 0.000 0.680 272 V HN 0.918 nan 8.190 nan 0.000 0.469 273 H N -0.059 118.856 119.070 -0.260 0.000 2.422 273 H HA -0.044 4.524 4.556 0.020 0.000 0.298 273 H C 1.079 176.193 175.328 -0.356 0.000 1.098 273 H CA 1.156 57.042 56.048 -0.270 0.000 1.315 273 H CB -0.398 29.266 29.762 -0.164 0.000 1.382 273 H HN 0.505 nan 8.280 nan 0.000 0.523 277 P HA -0.119 nan 4.420 nan 0.000 0.216 277 P C 1.413 178.659 177.300 -0.091 0.000 1.150 277 P CA 1.605 64.632 63.100 -0.123 0.000 0.837 277 P CB 0.011 31.620 31.700 -0.152 0.000 0.786 278 R N -0.479 119.952 120.500 -0.115 0.000 2.090 278 R HA -0.050 4.302 4.340 0.019 0.000 0.228 278 R C 2.300 178.606 176.300 0.010 0.000 1.110 278 R CA 1.040 57.130 56.100 -0.017 0.000 0.973 278 R CB -1.796 28.548 30.300 0.073 0.000 0.869 278 R HN 0.177 nan 8.270 nan 0.000 0.440 279 V N -0.107 119.803 119.914 -0.006 0.000 2.548 279 V HA -0.039 4.093 4.120 0.019 0.000 0.249 279 V C 1.936 177.993 176.094 -0.061 0.000 1.055 279 V CA 1.772 64.047 62.300 -0.042 0.000 1.065 279 V CB -0.465 31.279 31.823 -0.131 0.000 0.681 279 V HN 0.275 nan 8.190 nan 0.000 0.462 280 A N 0.915 123.708 122.820 -0.044 0.000 1.892 280 A HA -0.182 4.150 4.320 0.019 0.000 0.218 280 A C 2.189 179.769 177.584 -0.007 0.000 1.188 280 A CA 1.896 53.921 52.037 -0.020 0.000 0.631 280 A CB -0.579 18.412 19.000 -0.015 0.000 0.822 280 A HN 0.549 nan 8.150 nan 0.000 0.447 281 R N -0.637 119.858 120.500 -0.007 0.000 2.319 281 R HA 0.093 4.444 4.340 0.019 0.000 0.204 281 R C -0.205 176.101 176.300 0.010 0.000 0.954 281 R CA 0.303 56.405 56.100 0.003 0.000 1.066 281 R CB -0.482 29.820 30.300 0.003 0.000 0.991 281 R HN 0.654 nan 8.270 nan 0.000 0.486 282 R N -0.390 120.115 120.500 0.009 0.000 3.251 282 R HA -0.213 4.139 4.340 0.019 0.000 0.249 282 R C 0.555 176.868 176.300 0.022 0.000 0.949 282 R CA 0.608 56.718 56.100 0.017 0.000 0.645 282 R CB -2.110 28.203 30.300 0.020 0.000 1.065 282 R HN 0.239 nan 8.270 nan 0.000 0.452 283 A N 0.393 123.231 122.820 0.029 0.000 2.348 283 A HA 0.344 4.676 4.320 0.019 0.000 0.224 283 A C 0.709 178.316 177.584 0.038 0.000 1.227 283 A CA 0.176 52.234 52.037 0.036 0.000 0.885 283 A CB 0.331 19.359 19.000 0.047 0.000 0.933 283 A HN 0.416 nan 8.150 nan 0.000 0.506 284 L N -6.266 114.978 121.223 0.035 0.000 2.466 284 L HA 0.892 5.243 4.340 0.019 0.000 0.258 284 L C 0.214 177.083 176.870 -0.001 0.000 0.973 284 L CA -0.507 54.341 54.840 0.013 0.000 0.826 284 L CB 1.753 43.831 42.059 0.033 0.000 1.372 284 L HN -0.101 nan 8.230 nan 0.000 0.409 285 A N 2.998 125.799 122.820 -0.031 0.000 2.140 285 A HA 0.562 4.894 4.320 0.019 0.000 0.209 285 A C 0.625 178.167 177.584 -0.070 0.000 1.181 285 A CA 0.517 52.536 52.037 -0.029 0.000 0.824 285 A CB 0.003 18.992 19.000 -0.018 0.000 0.879 285 A HN 0.607 nan 8.150 nan 0.000 0.480 286 I N 1.088 121.572 120.570 -0.143 0.000 2.499 286 I HA 0.337 4.518 4.170 0.019 0.000 0.288 286 I C -0.962 175.003 176.117 -0.253 0.000 1.048 286 I CA -1.085 60.075 61.300 -0.235 0.000 1.062 286 I CB 2.371 40.106 38.000 -0.442 0.000 1.238 286 I HN -0.012 nan 8.210 nan 0.000 0.426 287 V N 3.592 123.373 119.914 -0.221 0.000 2.539 287 V HA 0.450 4.582 4.120 0.019 0.000 0.292 287 V C -0.190 175.707 176.094 -0.328 0.000 1.045 287 V CA -0.547 61.586 62.300 -0.279 0.000 0.945 287 V CB 1.177 32.887 31.823 -0.189 0.000 0.993 287 V HN 0.767 nan 8.190 nan 0.000 0.464 288 Q N 3.801 123.367 119.800 -0.390 0.000 2.943 288 Q HA 0.330 4.682 4.340 0.019 0.000 0.327 288 Q C -2.638 173.214 176.000 -0.246 0.000 0.937 288 Q CA -1.654 53.975 55.803 -0.291 0.000 0.914 288 Q CB 1.596 30.171 28.738 -0.271 0.000 1.339 288 Q HN 0.630 nan 8.270 nan 0.000 0.417 289 P HA 0.032 nan 4.420 nan 0.000 0.275 289 P C -0.286 177.089 177.300 0.126 0.000 1.228 289 P CA 0.018 63.025 63.100 -0.155 0.000 0.786 289 P CB 1.358 32.792 31.700 -0.443 0.000 0.927 293 H N 0.657 119.673 119.070 -0.091 0.000 2.547 293 H HA 0.315 4.883 4.556 0.021 0.000 0.272 293 H C 2.070 177.403 175.328 0.007 0.000 0.971 293 H CA 1.038 57.042 56.048 -0.073 0.000 1.245 293 H CB 0.665 30.341 29.762 -0.144 0.000 1.440 293 H HN 0.394 nan 8.280 nan 0.000 0.540 294 K N -0.757 119.745 120.400 0.170 0.000 2.344 294 K HA 0.293 4.625 4.320 0.019 0.000 0.200 294 K C 0.605 177.283 176.600 0.130 0.000 1.132 294 K CA 0.515 56.904 56.287 0.169 0.000 0.935 294 K CB 1.390 34.020 32.500 0.216 0.000 1.089 294 K HN 0.243 nan 8.250 nan 0.000 0.496 295 G N 1.486 110.347 108.800 0.102 0.000 2.758 295 G HA2 -0.240 3.732 3.960 0.019 0.000 0.686 295 G HA3 -0.240 3.732 3.960 0.019 0.000 0.686 295 G C 0.442 175.350 174.900 0.014 0.000 1.389 295 G CA -0.393 44.747 45.100 0.068 0.000 0.845 295 G HN 0.089 nan 8.290 nan 0.000 0.572 296 I N 0.674 121.204 120.570 -0.067 0.000 2.113 296 I HA -0.203 3.978 4.170 0.019 0.000 0.238 296 I C 3.145 179.162 176.117 -0.167 0.000 1.070 296 I CA 2.327 63.462 61.300 -0.275 0.000 1.332 296 I CB -0.781 36.732 38.000 -0.812 0.000 1.044 296 I HN 0.765 nan 8.210 nan 0.000 0.402 297 T N 0.299 114.835 114.554 -0.029 0.000 2.592 297 T HA -0.285 4.077 4.350 0.019 0.000 0.267 297 T C 1.888 176.538 174.700 -0.085 0.000 1.060 297 T CA 1.540 63.647 62.100 0.012 0.000 1.167 297 T CB -0.303 68.534 68.868 -0.051 0.000 0.863 297 T HN 0.321 nan 8.240 nan 0.000 0.431 298 Q N -0.449 119.257 119.800 -0.156 0.000 2.123 298 Q HA 0.168 4.520 4.340 0.019 0.000 0.199 298 Q C 1.180 177.189 176.000 0.015 0.000 0.966 298 Q CA 0.286 56.036 55.803 -0.087 0.000 0.845 298 Q CB -0.513 28.187 28.738 -0.063 0.000 0.907 298 Q HN 0.513 nan 8.270 nan 0.000 0.439 302 I N 0.689 121.219 120.570 -0.066 0.000 2.252 302 I HA -0.116 4.065 4.170 0.019 0.000 0.245 302 I C 2.305 178.403 176.117 -0.032 0.000 1.102 302 I CA 2.015 63.285 61.300 -0.049 0.000 1.385 302 I CB -0.173 37.764 38.000 -0.105 0.000 1.064 302 I HN 0.384 nan 8.210 nan 0.000 0.414 303 G N 0.029 108.752 108.800 -0.128 0.000 2.432 303 G HA2 -0.195 3.777 3.960 0.019 0.000 0.219 303 G HA3 -0.195 3.777 3.960 0.019 0.000 0.219 303 G C 1.759 176.664 174.900 0.008 0.000 1.135 303 G CA 0.741 45.783 45.100 -0.095 0.000 0.767 303 G HN 0.490 nan 8.290 nan 0.000 0.550 304 A N -0.684 122.157 122.820 0.034 0.000 2.067 304 A HA 0.177 4.509 4.320 0.019 0.000 0.217 304 A C 2.077 179.749 177.584 0.147 0.000 1.156 304 A CA 1.169 53.250 52.037 0.074 0.000 0.683 304 A CB -0.369 18.664 19.000 0.054 0.000 0.808 304 A HN 0.408 nan 8.150 nan 0.000 0.455 305 Y N 0.296 120.614 120.300 0.030 0.000 2.206 305 Y HA 0.122 4.683 4.550 0.019 0.000 0.292 305 Y C 2.644 178.610 175.900 0.110 0.000 1.123 305 Y CA 0.842 58.984 58.100 0.070 0.000 1.142 305 Y CB -0.487 37.988 38.460 0.024 0.000 1.006 305 Y HN 0.282 nan 8.280 nan 0.000 0.518 306 A N -0.563 122.345 122.820 0.148 0.000 1.948 306 A HA -0.311 4.021 4.320 0.019 0.000 0.220 306 A C 2.009 179.588 177.584 -0.009 0.000 1.177 306 A CA 2.214 54.287 52.037 0.060 0.000 0.636 306 A CB -1.315 17.714 19.000 0.050 0.000 0.815 306 A HN 0.726 nan 8.150 nan 0.000 0.449 307 H N -0.067 118.945 119.070 -0.098 0.000 2.290 307 H HA -0.098 4.470 4.556 0.020 0.000 0.298 307 H C 1.761 176.896 175.328 -0.323 0.000 1.087 307 H CA 2.172 58.123 56.048 -0.161 0.000 1.291 307 H CB -0.320 29.379 29.762 -0.105 0.000 1.369 307 H HN 0.137 nan 8.280 nan 0.000 0.492 308 V N 0.218 119.930 119.914 -0.337 0.000 2.720 308 V HA -0.196 3.935 4.120 0.019 0.000 0.256 308 V C 1.380 177.026 176.094 -0.747 0.000 1.082 308 V CA 1.980 63.958 62.300 -0.536 0.000 1.101 308 V CB -0.522 31.051 31.823 -0.416 0.000 0.693 308 V HN 0.633 nan 8.190 nan 0.000 0.479 309 H N -1.535 117.249 119.070 -0.478 0.000 2.674 309 H HA 0.237 4.804 4.556 0.019 0.000 0.274 309 H C 0.209 175.472 175.328 -0.109 0.000 1.121 309 H CA -0.038 55.849 56.048 -0.269 0.000 1.132 309 H CB 0.166 29.765 29.762 -0.272 0.000 1.606 309 H HN 0.624 nan 8.280 nan 0.000 0.558 310 H N -0.522 118.508 119.070 -0.068 0.000 2.819 310 H HA -0.131 4.437 4.556 0.019 0.000 0.315 310 H C -0.443 174.878 175.328 -0.012 0.000 1.242 310 H CA 0.542 56.556 56.048 -0.057 0.000 1.157 310 H CB -2.237 27.486 29.762 -0.064 0.000 1.451 310 H HN 0.319 nan 8.280 nan 0.000 0.430 311 I N 0.303 120.900 120.570 0.044 0.000 2.441 311 I HA 0.262 4.443 4.170 0.019 0.000 0.295 311 I C 0.441 176.565 176.117 0.012 0.000 0.994 311 I CA -1.171 60.148 61.300 0.032 0.000 1.144 311 I CB 1.329 39.348 38.000 0.031 0.000 1.314 311 I HN -0.061 nan 8.210 nan 0.000 0.445 312 K N 4.044 124.441 120.400 -0.005 0.000 2.295 312 K HA 0.386 4.718 4.320 0.019 0.000 0.270 312 K C -0.935 175.627 176.600 -0.064 0.000 1.011 312 K CA -0.240 56.038 56.287 -0.016 0.000 0.953 312 K CB 0.972 33.462 32.500 -0.017 0.000 0.956 312 K HN 0.280 nan 8.250 nan 0.000 0.477 313 V N 5.129 125.013 119.914 -0.049 0.000 2.370 313 V HA 0.452 4.583 4.120 0.019 0.000 0.283 313 V C 0.090 176.140 176.094 -0.074 0.000 1.023 313 V CA -0.616 61.628 62.300 -0.093 0.000 0.857 313 V CB 0.970 32.741 31.823 -0.088 0.000 0.985 313 V HN 0.553 nan 8.190 nan 0.000 0.443 314 I N 6.651 127.136 120.570 -0.142 0.000 2.623 314 I HA 0.320 4.502 4.170 0.019 0.000 0.275 314 I C -2.609 173.434 176.117 -0.124 0.000 1.108 314 I CA -1.744 59.497 61.300 -0.097 0.000 1.120 314 I CB 2.098 39.967 38.000 -0.217 0.000 1.249 314 I HN 0.427 nan 8.210 nan 0.000 0.500 315 P HA -0.032 nan 4.420 nan 0.000 0.267 315 P C -0.332 176.822 177.300 -0.242 0.000 1.200 315 P CA 0.307 63.288 63.100 -0.198 0.000 0.772 315 P CB 0.393 31.986 31.700 -0.179 0.000 0.855 316 H N 1.552 120.552 119.070 -0.118 0.000 2.603 316 H HA 0.554 5.122 4.556 0.021 0.000 0.370 316 H C -0.716 174.646 175.328 0.056 0.000 1.225 316 H CA -0.284 55.757 56.048 -0.012 0.000 1.410 316 H CB 0.869 30.651 29.762 0.034 0.000 1.495 316 H HN 0.443 nan 8.280 nan 0.000 0.602 317 A N 2.345 124.977 122.820 -0.313 0.000 2.515 317 A HA 0.556 4.887 4.320 0.019 0.000 0.296 317 A C -0.740 176.761 177.584 -0.138 0.000 1.094 317 A CA -0.357 51.668 52.037 -0.019 0.000 0.718 317 A CB 2.240 21.308 19.000 0.113 0.000 1.307 317 A HN 0.695 nan 8.150 nan 0.000 0.408 318 T N -0.123 114.492 114.554 0.102 0.000 2.739 318 T HA 0.476 4.838 4.350 0.019 0.000 0.303 318 T C -0.959 173.783 174.700 0.069 0.000 1.389 318 T CA -0.567 61.593 62.100 0.100 0.000 1.001 318 T CB 0.459 69.453 68.868 0.211 0.000 1.436 318 T HN 0.694 nan 8.240 nan 0.000 0.500 319 I N 2.423 123.004 120.570 0.018 0.000 2.919 319 I HA 0.373 4.555 4.170 0.019 0.000 0.299 319 I C 1.078 177.174 176.117 -0.034 0.000 1.221 319 I CA 0.977 62.265 61.300 -0.020 0.000 1.424 319 I CB -0.339 37.656 38.000 -0.008 0.000 1.358 319 I HN 0.766 nan 8.210 nan 0.000 0.551 320 G N 3.619 112.352 108.800 -0.111 0.000 2.466 320 G HA2 0.468 4.439 3.960 0.019 0.000 0.291 320 G HA3 0.468 4.439 3.960 0.019 0.000 0.291 320 G C 0.024 174.744 174.900 -0.301 0.000 1.460 320 G CA -0.097 44.837 45.100 -0.277 0.000 0.791 320 G HN 0.599 nan 8.290 nan 0.000 0.505 321 A N -1.115 121.500 122.820 -0.341 0.000 2.066 321 A HA 0.469 4.801 4.320 0.019 0.000 0.218 321 A C 2.047 179.441 177.584 -0.316 0.000 1.157 321 A CA 2.066 53.938 52.037 -0.275 0.000 0.670 321 A CB -0.524 18.337 19.000 -0.232 0.000 0.804 321 A HN 2.768 nan 8.150 nan 0.000 0.453 322 G N -1.463 107.085 108.800 -0.421 0.000 2.211 322 G HA2 -0.214 3.757 3.960 0.019 0.000 0.201 322 G HA3 -0.214 3.757 3.960 0.019 0.000 0.201 322 G C 0.804 175.528 174.900 -0.294 0.000 0.997 322 G CA 0.276 45.182 45.100 -0.323 0.000 0.652 322 G HN 0.202 nan 8.290 nan 0.000 0.500 323 I N 1.717 122.093 120.570 -0.323 0.000 2.072 323 I HA -0.027 4.154 4.170 0.019 0.000 0.235 323 I C 2.848 178.900 176.117 -0.108 0.000 1.058 323 I CA 2.265 63.464 61.300 -0.169 0.000 1.320 323 I CB -1.902 36.061 38.000 -0.061 0.000 1.047 323 I HN 0.388 nan 8.210 nan 0.000 0.397 324 F N 1.112 121.058 119.950 -0.008 0.000 2.161 324 F HA -0.188 4.353 4.527 0.022 0.000 0.300 324 F C 2.290 178.050 175.800 -0.066 0.000 1.089 324 F CA 0.786 58.769 58.000 -0.029 0.000 1.282 324 F CB -1.693 37.303 39.000 -0.008 0.000 1.010 324 F HN 0.005 nan 8.300 nan 0.000 0.485 325 L N 1.790 123.002 121.223 -0.019 0.000 1.990 325 L HA -0.120 4.232 4.340 0.019 0.000 0.213 325 L C 2.583 179.402 176.870 -0.086 0.000 1.072 325 L CA 1.913 56.754 54.840 0.003 0.000 0.755 325 L CB -1.639 40.400 42.059 -0.033 0.000 0.889 325 L HN 0.284 nan 8.230 nan 0.000 0.432 326 A N -0.789 121.981 122.820 -0.083 0.000 1.908 326 A HA -0.149 4.182 4.320 0.019 0.000 0.218 326 A C 2.448 179.978 177.584 -0.091 0.000 1.181 326 A CA 2.095 54.084 52.037 -0.080 0.000 0.627 326 A CB -1.174 17.797 19.000 -0.049 0.000 0.818 326 A HN 0.596 nan 8.150 nan 0.000 0.445 327 A N -0.822 121.959 122.820 -0.065 0.000 1.940 327 A HA -0.133 4.198 4.320 0.019 0.000 0.219 327 A C 2.484 179.926 177.584 -0.237 0.000 1.176 327 A CA 2.268 54.243 52.037 -0.104 0.000 0.631 327 A CB -0.931 18.046 19.000 -0.039 0.000 0.814 327 A HN 0.592 nan 8.150 nan 0.000 0.446 328 S N -0.445 115.112 115.700 -0.239 0.000 2.368 328 S HA -0.076 4.406 4.470 0.019 0.000 0.224 328 S C 1.918 176.384 174.600 -0.222 0.000 1.029 328 S CA 1.358 59.342 58.200 -0.361 0.000 0.988 328 S CB -0.493 62.657 63.200 -0.084 0.000 0.838 328 S HN 0.500 nan 8.310 nan 0.000 0.462 329 L N 1.071 122.154 121.223 -0.234 0.000 2.131 329 L HA -0.092 4.260 4.340 0.019 0.000 0.210 329 L C 2.954 179.750 176.870 -0.124 0.000 1.092 329 L CA 0.967 55.669 54.840 -0.231 0.000 0.759 329 L CB -0.581 41.293 42.059 -0.308 0.000 0.903 329 L HN 0.344 nan 8.230 nan 0.000 0.435 330 Q N -0.028 119.696 119.800 -0.128 0.000 2.079 330 Q HA -0.117 4.234 4.340 0.019 0.000 0.200 330 Q C 2.442 178.383 176.000 -0.098 0.000 0.974 330 Q CA 1.705 57.451 55.803 -0.096 0.000 0.840 330 Q CB -0.181 28.500 28.738 -0.095 0.000 0.898 330 Q HN 0.543 nan 8.270 nan 0.000 0.430 331 A N 0.382 123.114 122.820 -0.146 0.000 1.872 331 A HA -0.090 4.241 4.320 0.019 0.000 0.214 331 A C 2.435 180.067 177.584 0.080 0.000 1.187 331 A CA 1.480 53.473 52.037 -0.074 0.000 0.614 331 A CB -0.475 18.433 19.000 -0.152 0.000 0.826 331 A HN 0.291 nan 8.150 nan 0.000 0.442 332 S N 0.136 115.911 115.700 0.126 0.000 2.402 332 S HA -0.131 4.350 4.470 0.019 0.000 0.233 332 S C 2.171 176.822 174.600 0.084 0.000 1.030 332 S CA 1.241 59.547 58.200 0.176 0.000 1.003 332 S CB -0.422 62.908 63.200 0.216 0.000 0.813 332 S HN 0.792 nan 8.310 nan 0.000 0.477 333 A N 0.866 123.705 122.820 0.032 0.000 2.015 333 A HA 0.240 4.572 4.320 0.019 0.000 0.219 333 A C 2.167 179.757 177.584 0.010 0.000 1.163 333 A CA 1.442 53.488 52.037 0.015 0.000 0.646 333 A CB -0.599 18.398 19.000 -0.004 0.000 0.806 333 A HN 0.516 nan 8.150 nan 0.000 0.448 334 A N -1.046 121.776 122.820 0.004 0.000 2.132 334 A HA 0.452 4.784 4.320 0.019 0.000 0.213 334 A C 0.801 178.373 177.584 -0.021 0.000 1.154 334 A CA -0.018 52.012 52.037 -0.013 0.000 0.753 334 A CB -0.140 18.841 19.000 -0.031 0.000 0.826 334 A HN 0.385 nan 8.150 nan 0.000 0.469 335 L N -0.334 120.890 121.223 0.003 0.000 2.276 335 L HA 0.393 4.744 4.340 0.019 0.000 0.286 335 L C 1.621 178.475 176.870 -0.027 0.000 1.061 335 L CA -0.422 54.404 54.840 -0.024 0.000 0.807 335 L CB 1.522 43.589 42.059 0.013 0.000 1.177 335 L HN 0.265 nan 8.230 nan 0.000 0.429 336 A N 2.828 125.594 122.820 -0.090 0.000 1.908 336 A HA -0.180 4.152 4.320 0.019 0.000 0.218 336 A C 1.509 179.125 177.584 0.052 0.000 1.181 336 A CA 1.729 53.747 52.037 -0.032 0.000 0.627 336 A CB -0.376 18.567 19.000 -0.094 0.000 0.818 336 A HN 0.822 nan 8.150 nan 0.000 0.445 337 N N -0.498 118.243 118.700 0.069 0.000 2.314 337 N HA 0.161 4.912 4.740 0.019 0.000 0.200 337 N C -0.494 175.050 175.510 0.057 0.000 1.135 337 N CA 0.039 53.139 53.050 0.083 0.000 0.835 337 N CB 0.308 38.851 38.487 0.094 0.000 0.989 337 N HN 0.172 nan 8.380 nan 0.000 0.478 338 V N 1.154 121.104 119.914 0.060 0.000 2.397 338 V HA 0.002 4.133 4.120 0.019 0.000 0.262 338 V C 1.129 177.284 176.094 0.101 0.000 1.047 338 V CA -0.027 62.321 62.300 0.079 0.000 1.003 338 V CB 0.906 32.793 31.823 0.107 0.000 1.037 338 V HN 0.161 nan 8.190 nan 0.000 0.480 339 D N 2.910 123.376 120.400 0.111 0.000 2.149 339 D HA 0.012 4.664 4.640 0.019 0.000 0.206 339 D C 0.623 177.040 176.300 0.195 0.000 0.967 339 D CA 0.898 54.984 54.000 0.143 0.000 0.848 339 D CB 0.437 41.335 40.800 0.162 0.000 0.998 339 D HN 0.612 nan 8.370 nan 0.000 0.474 340 C N -1.135 118.313 119.300 0.245 0.000 3.332 340 C HA 0.517 4.989 4.460 0.019 0.000 0.329 340 C C -1.809 173.423 174.990 0.405 0.000 1.434 340 C CA -0.733 58.500 59.018 0.358 0.000 1.314 340 C CB 1.178 29.227 27.740 0.515 0.000 1.664 340 C HN 0.396 nan 8.230 nan 0.000 0.457 341 H N 1.202 120.511 119.070 0.397 0.000 2.851 341 H HA 0.424 4.998 4.556 0.031 0.000 0.372 341 H C -1.034 174.471 175.328 0.296 0.000 1.158 341 H CA -0.078 56.172 56.048 0.338 0.000 1.159 341 H CB 2.075 31.985 29.762 0.247 0.000 1.757 341 H HN 0.860 nan 8.280 nan 0.000 0.546 342 E N 2.678 122.993 120.200 0.192 0.000 2.354 342 E HA 0.136 4.497 4.350 0.019 0.000 0.269 342 E C -1.250 175.445 176.600 0.157 0.000 1.036 342 E CA -0.394 55.821 56.400 -0.309 0.000 0.876 342 E CB 0.575 30.116 29.700 -0.264 0.000 1.009 342 E HN 0.253 nan 8.360 nan 0.000 0.416 343 F N 4.527 124.275 119.950 -0.337 0.000 2.430 343 F HA 0.229 4.775 4.527 0.032 0.000 0.362 343 F C -0.858 174.800 175.800 -0.238 0.000 1.103 343 F CA -0.874 56.993 58.000 -0.220 0.000 1.045 343 F CB 1.177 39.928 39.000 -0.415 0.000 1.276 343 F HN 0.351 nan 8.300 nan 0.000 0.444 344 Q N 5.882 125.397 119.800 -0.476 0.000 2.534 344 Q HA 0.055 4.407 4.340 0.019 0.000 0.223 344 Q C 0.952 176.423 176.000 -0.882 0.000 1.239 344 Q CA 0.139 55.594 55.803 -0.580 0.000 0.936 344 Q CB 0.093 28.673 28.738 -0.263 0.000 1.457 344 Q HN 0.957 nan 8.270 nan 0.000 0.547 345 H N -1.154 117.162 119.070 -1.256 0.000 2.321 345 H HA -0.045 4.521 4.556 0.017 0.000 0.300 345 H C 1.515 176.651 175.328 -0.320 0.000 1.087 345 H CA 1.574 56.948 56.048 -1.124 0.000 1.319 345 H CB 0.020 29.093 29.762 -1.149 0.000 1.379 345 H HN 0.276 nan 8.280 nan 0.000 0.501 346 S N 0.613 115.913 115.700 -0.666 0.000 2.442 346 S HA -0.046 4.436 4.470 0.019 0.000 0.236 346 S C 1.754 176.254 174.600 -0.166 0.000 1.007 346 S CA 1.122 59.155 58.200 -0.279 0.000 0.965 346 S CB -0.050 62.948 63.200 -0.336 0.000 0.773 346 S HN 0.336 nan 8.310 nan 0.000 0.504 347 I N -0.188 120.260 120.570 -0.202 0.000 2.512 347 I HA 0.095 4.276 4.170 0.019 0.000 0.247 347 I C 1.918 178.021 176.117 -0.024 0.000 1.094 347 I CA 0.656 61.897 61.300 -0.098 0.000 1.427 347 I CB -1.604 36.340 38.000 -0.092 0.000 1.149 347 I HN 0.231 nan 8.210 nan 0.000 0.438 348 F N 2.397 122.271 119.950 -0.126 0.000 2.126 348 F HA -0.282 4.243 4.527 -0.003 0.000 0.299 348 F C 2.574 178.410 175.800 0.060 0.000 1.096 348 F CA 2.238 60.244 58.000 0.010 0.000 1.255 348 F CB -0.016 39.081 39.000 0.162 0.000 0.997 348 F HN 0.165 nan 8.300 nan 0.000 0.479 349 E N 0.651 120.997 120.200 0.244 0.000 2.012 349 E HA -0.200 4.162 4.350 0.019 0.000 0.197 349 E C -0.511 176.107 176.600 0.029 0.000 1.007 349 E CA 2.051 58.570 56.400 0.199 0.000 0.816 349 E CB -1.514 28.345 29.700 0.265 0.000 0.762 349 E HN 0.234 nan 8.360 nan 0.000 0.451 350 P HA -0.026 nan 4.420 nan 0.000 0.221 350 P C 0.174 177.423 177.300 -0.085 0.000 1.150 350 P CA 1.126 64.209 63.100 -0.029 0.000 0.800 350 P CB -0.003 31.687 31.700 -0.017 0.000 0.787 351 N N -0.898 117.718 118.700 -0.141 0.000 2.449 351 N HA 0.051 4.802 4.740 0.019 0.000 0.191 351 N C 1.442 176.791 175.510 -0.269 0.000 1.161 351 N CA 0.195 53.127 53.050 -0.197 0.000 0.863 351 N CB -0.420 37.938 38.487 -0.216 0.000 0.980 351 N HN 0.144 nan 8.380 nan 0.000 0.458 352 R N 0.833 121.176 120.500 -0.262 0.000 2.062 352 R HA -0.070 4.282 4.340 0.019 0.000 0.231 352 R C 1.991 178.187 176.300 -0.172 0.000 1.136 352 R CA 1.254 57.198 56.100 -0.259 0.000 0.948 352 R CB -0.161 30.036 30.300 -0.170 0.000 0.845 352 R HN 0.379 nan 8.270 nan 0.000 0.430 353 R N 1.070 121.496 120.500 -0.125 0.000 2.226 353 R HA -0.148 4.203 4.340 0.019 0.000 0.246 353 R C 1.606 177.835 176.300 -0.119 0.000 1.161 353 R CA 1.457 57.498 56.100 -0.100 0.000 0.997 353 R CB -0.632 29.623 30.300 -0.076 0.000 0.870 353 R HN 0.261 nan 8.270 nan 0.000 0.465 354 L N 0.637 121.770 121.223 -0.150 0.000 2.558 354 L HA 0.232 4.584 4.340 0.019 0.000 0.225 354 L C 0.437 177.188 176.870 -0.199 0.000 1.128 354 L CA 0.065 54.803 54.840 -0.169 0.000 0.868 354 L CB -0.046 41.906 42.059 -0.179 0.000 1.006 354 L HN 0.090 nan 8.230 nan 0.000 0.454 355 L N 0.070 121.182 121.223 -0.185 0.000 2.354 355 L HA 0.533 4.884 4.340 0.019 0.000 0.269 355 L C -0.472 176.317 176.870 -0.135 0.000 1.005 355 L CA -0.939 53.790 54.840 -0.184 0.000 0.819 355 L CB 2.289 44.236 42.059 -0.187 0.000 1.311 355 L HN -0.265 nan 8.230 nan 0.000 0.423 356 V N -0.745 119.094 119.914 -0.125 0.000 2.513 356 V HA 1.090 5.221 4.120 0.019 0.000 0.299 356 V C 0.077 176.135 176.094 -0.060 0.000 1.035 356 V CA -0.010 62.242 62.300 -0.080 0.000 0.889 356 V CB 0.918 32.700 31.823 -0.067 0.000 0.988 356 V HN 1.005 nan 8.190 nan 0.000 0.440 357 G N 3.410 112.190 108.800 -0.034 0.000 2.369 357 G HA2 0.337 4.309 3.960 0.019 0.000 0.307 357 G HA3 0.337 4.309 3.960 0.019 0.000 0.307 357 G C -1.521 173.380 174.900 0.002 0.000 1.327 357 G CA -0.174 44.917 45.100 -0.014 0.000 0.963 357 G HN 1.234 nan 8.290 nan 0.000 0.590 361 C N 2.331 121.540 119.300 -0.152 0.000 2.446 361 C HA 0.914 5.386 4.460 0.019 0.000 0.329 361 C C -1.714 173.096 174.990 -0.301 0.000 1.166 361 C CA -0.270 58.428 59.018 -0.532 0.000 1.341 361 C CB -0.681 26.243 27.740 -1.361 0.000 1.970 361 C HN 0.621 nan 8.230 nan 0.000 0.452 362 L N 3.171 124.235 121.223 -0.265 0.000 2.582 362 L HA 0.636 4.988 4.340 0.019 0.000 0.257 362 L C -0.236 176.442 176.870 -0.320 0.000 0.974 362 L CA -0.672 54.097 54.840 -0.119 0.000 0.851 362 L CB 1.594 43.640 42.059 -0.022 0.000 1.424 362 L HN 0.838 nan 8.230 nan 0.000 0.412 363 N N 1.292 119.810 118.700 -0.303 0.000 2.705 363 N HA -0.166 4.585 4.740 0.019 0.000 0.255 363 N C 0.922 175.929 175.510 -0.837 0.000 1.008 363 N CA 0.906 53.688 53.050 -0.446 0.000 0.742 363 N CB -0.892 37.458 38.487 -0.229 0.000 0.906 363 N HN 1.382 nan 8.380 nan 0.000 0.541 364 G N -0.540 107.087 108.800 -1.956 0.000 2.203 364 G HA2 -0.339 3.633 3.960 0.019 0.000 0.263 364 G HA3 -0.339 3.633 3.960 0.019 0.000 0.263 364 G C -0.304 174.124 174.900 -0.787 0.000 1.012 364 G CA 0.943 45.043 45.100 -1.667 0.000 0.749 364 G HN 0.644 nan 8.290 nan 0.000 0.512 365 E N -1.028 118.765 120.200 -0.678 0.000 2.278 365 E HA 0.407 4.769 4.350 0.019 0.000 0.272 365 E C -0.887 175.498 176.600 -0.358 0.000 0.890 365 E CA -0.958 55.221 56.400 -0.369 0.000 0.770 365 E CB 1.318 30.878 29.700 -0.233 0.000 1.212 365 E HN 0.202 nan 8.360 nan 0.000 0.415 366 Y N 0.845 120.993 120.300 -0.254 0.000 2.497 366 Y HA 0.080 4.629 4.550 -0.001 0.000 0.334 366 Y C 0.449 176.256 175.900 -0.155 0.000 1.199 366 Y CA -0.129 57.826 58.100 -0.243 0.000 1.425 366 Y CB 0.709 39.019 38.460 -0.250 0.000 1.291 366 Y HN 0.216 nan 8.280 nan 0.000 0.562 367 V N 4.638 124.592 119.914 0.067 0.000 2.350 367 V HA 0.157 4.288 4.120 0.019 0.000 0.276 367 V C -0.292 175.824 176.094 0.036 0.000 1.028 367 V CA -1.156 61.165 62.300 0.034 0.000 0.860 367 V CB 0.787 32.623 31.823 0.022 0.000 0.990 367 V HN 0.493 nan 8.190 nan 0.000 0.453 368 V N 8.260 128.181 119.914 0.011 0.000 2.509 368 V HA 0.057 4.189 4.120 0.019 0.000 0.297 368 V C -1.739 174.357 176.094 0.003 0.000 1.014 368 V CA -0.718 61.577 62.300 -0.009 0.000 1.127 368 V CB 0.147 31.963 31.823 -0.011 0.000 0.925 368 V HN 0.757 nan 8.190 nan 0.000 0.480 369 P HA 0.122 nan 4.420 nan 0.000 0.269 369 P C 0.823 178.130 177.300 0.011 0.000 1.217 369 P CA 0.106 63.213 63.100 0.011 0.000 0.783 369 P CB 0.487 32.191 31.700 0.007 0.000 0.898 370 T N -2.587 111.977 114.554 0.016 0.000 2.955 370 T HA 0.248 4.610 4.350 0.019 0.000 0.251 370 T C 1.039 175.754 174.700 0.025 0.000 1.002 370 T CA 0.075 62.187 62.100 0.019 0.000 0.970 370 T CB -0.620 68.258 68.868 0.018 0.000 1.091 370 T HN 0.430 nan 8.240 nan 0.000 0.495 371 G N 3.062 111.878 108.800 0.026 0.000 2.664 371 G HA2 0.473 4.445 3.960 0.019 0.000 0.242 371 G HA3 0.473 4.445 3.960 0.019 0.000 0.242 371 G C -2.688 172.236 174.900 0.041 0.000 1.225 371 G CA -0.996 44.123 45.100 0.032 0.000 0.849 371 G HN 0.223 nan 8.290 nan 0.000 0.581 372 P HA 0.333 nan 4.420 nan 0.000 0.269 372 P C 0.979 178.320 177.300 0.068 0.000 1.215 372 P CA 1.188 64.325 63.100 0.061 0.000 0.780 372 P CB 0.787 32.525 31.700 0.063 0.000 0.898 373 G N 0.786 109.635 108.800 0.082 0.000 2.509 373 G HA2 -0.284 3.688 3.960 0.019 0.000 0.259 373 G HA3 -0.284 3.688 3.960 0.019 0.000 0.259 373 G C 0.408 175.356 174.900 0.080 0.000 1.169 373 G CA -0.054 45.102 45.100 0.092 0.000 0.953 373 G HN 0.420 nan 8.290 nan 0.000 0.563 374 L N 2.165 123.437 121.223 0.081 0.000 2.141 374 L HA 0.293 4.644 4.340 0.019 0.000 0.209 374 L C 2.952 179.841 176.870 0.031 0.000 1.094 374 L CA 2.808 57.679 54.840 0.051 0.000 0.763 374 L CB -1.339 40.757 42.059 0.062 0.000 0.908 374 L HN 2.418 nan 8.230 nan 0.000 0.437 375 G N -0.892 107.933 108.800 0.042 0.000 2.157 375 G HA2 -0.190 3.781 3.960 0.019 0.000 0.248 375 G HA3 -0.190 3.781 3.960 0.019 0.000 0.248 375 G C 0.332 175.241 174.900 0.014 0.000 0.979 375 G CA 0.446 45.564 45.100 0.029 0.000 0.650 375 G HN 0.576 nan 8.290 nan 0.000 0.529 376 V N -3.580 116.339 119.914 0.008 0.000 3.040 376 V HA 0.987 5.118 4.120 0.019 0.000 0.312 376 V C -0.612 175.455 176.094 -0.045 0.000 1.115 376 V CA -1.066 61.217 62.300 -0.028 0.000 0.998 376 V CB 2.233 34.023 31.823 -0.054 0.000 1.042 376 V HN 0.306 nan 8.190 nan 0.000 0.433 377 E N 2.030 122.159 120.200 -0.118 0.000 2.383 377 E HA 0.531 4.892 4.350 0.019 0.000 0.275 377 E C -3.022 173.350 176.600 -0.379 0.000 0.918 377 E CA -2.141 54.113 56.400 -0.244 0.000 0.764 377 E CB 2.992 32.623 29.700 -0.115 0.000 1.252 377 E HN 0.624 nan 8.360 nan 0.000 0.449 378 P HA -0.024 nan 4.420 nan 0.000 0.271 378 P C -0.396 176.670 177.300 -0.390 0.000 1.216 378 P CA -0.098 62.653 63.100 -0.582 0.000 0.771 378 P CB 0.593 31.744 31.700 -0.915 0.000 0.864 379 S N 2.449 117.990 115.700 -0.264 0.000 2.598 379 S HA 0.075 4.556 4.470 0.019 0.000 0.256 379 S C 1.215 175.722 174.600 -0.156 0.000 1.350 379 S CA -0.058 58.038 58.200 -0.174 0.000 0.984 379 S CB 0.344 63.463 63.200 -0.135 0.000 0.930 379 S HN 0.189 nan 8.310 nan 0.000 0.577 380 K N 1.039 121.380 120.400 -0.098 0.000 2.211 380 K HA -0.073 4.258 4.320 0.019 0.000 0.203 380 K C 2.222 178.775 176.600 -0.077 0.000 1.050 380 K CA 1.766 58.011 56.287 -0.071 0.000 0.945 380 K CB -0.378 32.098 32.500 -0.040 0.000 0.732 380 K HN 0.906 nan 8.250 nan 0.000 0.451 381 E N -0.812 119.337 120.200 -0.085 0.000 2.170 381 E HA 0.017 4.379 4.350 0.019 0.000 0.191 381 E C 1.884 178.425 176.600 -0.100 0.000 0.981 381 E CA 0.805 57.159 56.400 -0.078 0.000 0.830 381 E CB -0.212 29.449 29.700 -0.065 0.000 0.775 381 E HN 0.109 nan 8.360 nan 0.000 0.470 382 A N 1.546 124.284 122.820 -0.137 0.000 1.902 382 A HA -0.252 4.080 4.320 0.019 0.000 0.217 382 A C 2.223 179.693 177.584 -0.190 0.000 1.181 382 A CA 1.754 53.689 52.037 -0.169 0.000 0.623 382 A CB -0.630 18.235 19.000 -0.226 0.000 0.818 382 A HN 0.338 nan 8.150 nan 0.000 0.443 383 Q N -0.811 118.864 119.800 -0.208 0.000 2.181 383 Q HA -0.129 4.222 4.340 0.019 0.000 0.205 383 Q C 2.112 178.034 176.000 -0.130 0.000 0.980 383 Q CA 1.117 56.802 55.803 -0.196 0.000 0.862 383 Q CB -0.465 28.195 28.738 -0.129 0.000 0.905 383 Q HN 0.698 nan 8.270 nan 0.000 0.429 384 G N 0.724 109.471 108.800 -0.088 0.000 2.448 384 G HA2 -0.183 3.789 3.960 0.019 0.000 0.219 384 G HA3 -0.183 3.789 3.960 0.019 0.000 0.219 384 G C 1.280 176.153 174.900 -0.045 0.000 1.127 384 G CA 0.410 45.478 45.100 -0.052 0.000 0.766 384 G HN 0.203 nan 8.290 nan 0.000 0.552 385 L N -0.073 121.113 121.223 -0.062 0.000 2.529 385 L HA 0.252 4.603 4.340 0.019 0.000 0.223 385 L C 0.326 177.185 176.870 -0.019 0.000 1.113 385 L CA -0.659 54.157 54.840 -0.040 0.000 0.861 385 L CB -0.054 41.975 42.059 -0.050 0.000 1.012 385 L HN 0.044 nan 8.230 nan 0.000 0.461 386 L N 1.335 122.530 121.223 -0.047 0.000 2.490 386 L HA 0.031 4.383 4.340 0.019 0.000 0.274 386 L C 0.260 177.217 176.870 0.144 0.000 1.201 386 L CA 0.742 55.585 54.840 0.005 0.000 0.869 386 L CB 0.014 41.919 42.059 -0.256 0.000 1.123 386 L HN -0.052 nan 8.230 nan 0.000 0.484 387 K N 4.180 124.722 120.400 0.238 0.000 2.316 387 K HA 0.267 4.598 4.320 0.019 0.000 0.267 387 K C -0.023 176.793 176.600 0.359 0.000 1.025 387 K CA -0.736 55.695 56.287 0.241 0.000 0.896 387 K CB 1.231 33.818 32.500 0.144 0.000 1.124 387 K HN 0.316 nan 8.250 nan 0.000 0.451 388 K N 2.413 123.025 120.400 0.354 0.000 2.414 388 K HA -0.005 4.327 4.320 0.019 0.000 0.272 388 K C 0.120 176.749 176.600 0.048 0.000 0.993 388 K CA 0.147 56.508 56.287 0.124 0.000 0.964 388 K CB 0.470 33.024 32.500 0.090 0.000 0.925 388 K HN 0.617 nan 8.250 nan 0.000 0.487 389 H N 0.000 118.979 119.070 -0.152 0.000 2.539 389 H HA 0.000 4.568 4.556 0.019 0.000 0.296 389 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 389 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496