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 2qbj_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 Q N 0.565 120.375 119.800 0.017 0.000 3.224 2 Q HA 0.791 5.131 4.340 0.000 0.000 0.357 2 Q C -0.716 175.286 176.000 0.003 0.000 0.848 2 Q CA -0.978 54.829 55.803 0.007 0.000 0.841 2 Q CB 0.369 29.108 28.738 0.001 0.000 1.776 2 Q HN 0.718 nan 8.270 nan 0.000 0.406 3 K N -0.374 120.013 120.400 -0.022 0.000 6.958 3 K HA -0.079 4.241 4.320 0.000 0.000 0.740 3 K C -1.026 175.548 176.600 -0.044 0.000 2.386 3 K CA 0.139 56.393 56.287 -0.056 0.000 1.731 3 K CB -1.057 31.414 32.500 -0.048 0.000 1.907 3 K HN 0.352 nan 8.250 nan 0.000 0.304 4 V N 3.595 123.469 119.914 -0.066 0.000 2.732 4 V HA 0.088 4.208 4.120 0.000 0.000 0.297 4 V C 0.387 176.479 176.094 -0.003 0.000 1.060 4 V CA -0.262 62.025 62.300 -0.021 0.000 1.038 4 V CB 1.090 32.893 31.823 -0.032 0.000 1.003 4 V HN 0.661 nan 8.190 nan 0.000 0.481 5 H N 8.406 127.450 119.070 -0.043 0.000 3.217 5 H HA 0.096 4.652 4.556 0.000 0.000 0.272 5 H C -1.341 173.943 175.328 -0.073 0.000 0.929 5 H CA -0.710 55.313 56.048 -0.041 0.000 1.425 5 H CB 1.034 30.823 29.762 0.043 0.000 1.505 5 H HN 0.561 nan 8.280 nan 0.000 0.542 6 P HA -0.195 nan 4.420 nan 0.000 0.219 6 P C 0.840 178.224 177.300 0.139 0.000 1.146 6 P CA 1.429 64.561 63.100 0.053 0.000 0.808 6 P CB 0.405 32.108 31.700 0.005 0.000 0.779 7 N N -0.190 118.704 118.700 0.323 0.000 2.290 7 N HA -0.029 4.711 4.740 0.000 0.000 0.179 7 N C 2.113 177.553 175.510 -0.116 0.000 1.016 7 N CA 1.267 54.392 53.050 0.125 0.000 0.871 7 N CB -0.676 37.934 38.487 0.206 0.000 0.987 7 N HN -0.011 nan 8.380 nan 0.000 0.431 8 G N 0.428 109.098 108.800 -0.217 0.000 2.394 8 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 8 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 8 G C 1.349 176.154 174.900 -0.158 0.000 1.176 8 G CA 0.555 45.493 45.100 -0.270 0.000 0.786 8 G HN 0.350 nan 8.290 nan 0.000 0.533 9 I N 0.421 120.947 120.570 -0.073 0.000 2.850 9 I HA 0.039 4.209 4.170 0.000 0.000 0.266 9 I C 1.973 178.040 176.117 -0.082 0.000 1.257 9 I CA 0.478 61.742 61.300 -0.061 0.000 1.465 9 I CB -0.032 37.944 38.000 -0.039 0.000 1.091 9 I HN 0.025 nan 8.210 nan 0.000 0.467 10 R N -0.693 119.744 120.500 -0.107 0.000 2.507 10 R HA 0.274 4.614 4.340 0.000 0.000 0.298 10 R C 1.569 177.732 176.300 -0.229 0.000 0.999 10 R CA -0.135 55.895 56.100 -0.116 0.000 1.082 10 R CB 0.046 30.310 30.300 -0.061 0.000 1.246 10 R HN 0.331 nan 8.270 nan 0.000 0.553 11 L N -0.357 120.652 121.223 -0.357 0.000 2.362 11 L HA -0.048 4.292 4.340 0.000 0.000 0.219 11 L C 2.034 178.477 176.870 -0.712 0.000 1.134 11 L CA 1.205 55.598 54.840 -0.744 0.000 0.807 11 L CB -0.093 41.403 42.059 -0.937 0.000 0.927 11 L HN 0.380 nan 8.230 nan 0.000 0.447 12 G N -0.062 108.562 108.800 -0.293 0.000 2.492 12 G HA2 0.090 4.050 3.960 0.000 0.000 0.214 12 G HA3 0.090 4.050 3.960 0.000 0.000 0.214 12 G C 0.760 175.637 174.900 -0.039 0.000 1.147 12 G CA 0.308 45.356 45.100 -0.086 0.000 0.809 12 G HN 0.207 nan 8.290 nan 0.000 0.533 13 I N -2.766 117.764 120.570 -0.067 0.000 3.191 13 I HA 0.475 4.645 4.170 0.000 0.000 0.313 13 I C 1.339 177.433 176.117 -0.038 0.000 1.193 13 I CA -0.421 60.862 61.300 -0.028 0.000 0.968 13 I CB 1.242 39.241 38.000 -0.003 0.000 1.262 13 I HN 0.774 nan 8.210 nan 0.000 0.456 14 V N -0.968 118.938 119.914 -0.013 0.000 1.705 14 V HA -0.300 3.820 4.120 0.000 0.000 0.053 14 V C -0.082 175.998 176.094 -0.023 0.000 0.495 14 V CA 2.490 64.786 62.300 -0.007 0.000 1.481 14 V CB -2.251 29.578 31.823 0.010 0.000 1.731 14 V HN 1.102 nan 8.190 nan 0.000 0.795 15 K N 1.701 122.065 120.400 -0.059 0.000 2.541 15 K HA 0.720 5.040 4.320 0.000 0.000 0.250 15 K C -2.595 173.931 176.600 -0.122 0.000 0.950 15 K CA -1.642 54.592 56.287 -0.088 0.000 0.805 15 K CB 2.358 34.787 32.500 -0.119 0.000 1.166 15 K HN 0.482 nan 8.250 nan 0.000 0.430 16 P HA 0.172 nan 4.420 nan 0.000 0.281 16 P C -0.113 177.190 177.300 0.005 0.000 1.249 16 P CA -0.577 62.531 63.100 0.013 0.000 0.810 16 P CB 0.742 32.473 31.700 0.051 0.000 1.008 17 W N 2.015 123.318 121.300 0.005 0.000 1.902 17 W HA 0.004 4.664 4.660 0.000 0.000 0.360 17 W C 0.836 177.370 176.519 0.026 0.000 1.414 17 W CA 0.391 57.738 57.345 0.003 0.000 1.457 17 W CB 0.089 29.541 29.460 -0.014 0.000 1.279 17 W HN 0.444 nan 8.180 nan 0.000 0.665 18 N N -0.734 118.183 118.700 0.362 0.000 2.166 18 N HA 0.019 4.759 4.740 0.000 0.000 0.213 18 N C -0.648 175.034 175.510 0.287 0.000 1.222 18 N CA 0.086 53.287 53.050 0.251 0.000 0.900 18 N CB 0.650 39.248 38.487 0.186 0.000 1.055 18 N HN -0.017 nan 8.380 nan 0.000 0.515 19 S N -0.121 115.759 115.700 0.300 0.000 2.512 19 S HA 0.095 4.565 4.470 0.000 0.000 0.161 19 S C -0.561 174.014 174.600 -0.042 0.000 1.383 19 S CA -0.596 57.808 58.200 0.341 0.000 1.248 19 S CB 0.610 64.089 63.200 0.466 0.000 1.488 19 S HN 0.145 nan 8.310 nan 0.000 0.382 20 T N 4.037 118.630 114.554 0.065 0.000 2.738 20 T HA 0.477 4.827 4.350 0.000 0.000 0.294 20 T C -0.671 174.053 174.700 0.039 0.000 0.914 20 T CA -0.119 61.900 62.100 -0.134 0.000 1.052 20 T CB -0.202 68.668 68.868 0.004 0.000 0.897 20 T HN 0.619 nan 8.240 nan 0.000 0.522 21 W N 3.924 125.157 121.300 -0.112 0.000 3.901 21 W HA 0.358 5.018 4.660 0.000 0.000 0.274 21 W C -2.062 174.375 176.519 -0.137 0.000 1.278 21 W CA -2.150 55.151 57.345 -0.074 0.000 1.235 21 W CB -0.045 29.386 29.460 -0.048 0.000 1.261 21 W HN 0.507 nan 8.180 nan 0.000 0.546 22 F N 3.033 122.997 119.950 0.023 0.000 2.382 22 F HA 0.672 5.199 4.527 0.000 0.000 0.331 22 F C -0.100 175.708 175.800 0.013 0.000 1.121 22 F CA 0.561 58.491 58.000 -0.118 0.000 1.183 22 F CB 1.124 40.069 39.000 -0.093 0.000 1.207 22 F HN 0.586 nan 8.300 nan 0.000 0.555 23 A N 4.297 126.589 122.820 -0.880 0.000 2.530 23 A HA 0.345 4.665 4.320 0.000 0.000 0.297 23 A C -1.368 175.791 177.584 -0.709 0.000 1.059 23 A CA -0.974 50.807 52.037 -0.426 0.000 0.782 23 A CB 0.506 19.478 19.000 -0.046 0.000 1.301 23 A HN 0.738 nan 8.150 nan 0.000 0.394 24 N N 0.893 119.452 118.700 -0.234 0.000 2.479 24 N HA 0.282 5.022 4.740 0.000 0.000 0.257 24 N C 1.542 177.040 175.510 -0.019 0.000 1.232 24 N CA 1.006 53.992 53.050 -0.107 0.000 0.920 24 N CB 0.681 39.220 38.487 0.086 0.000 1.105 24 N HN 0.625 nan 8.380 nan 0.000 0.444 25 T N 1.145 115.717 114.554 0.029 0.000 2.751 25 T HA -0.320 4.030 4.350 0.000 0.000 0.268 25 T C 1.602 176.375 174.700 0.122 0.000 1.045 25 T CA 1.929 64.101 62.100 0.121 0.000 1.142 25 T CB -0.292 68.623 68.868 0.078 0.000 0.851 25 T HN 0.670 nan 8.240 nan 0.000 0.474 26 K N 2.143 122.596 120.400 0.088 0.000 1.987 26 K HA -0.207 4.113 4.320 0.000 0.000 0.216 26 K C 1.906 178.562 176.600 0.094 0.000 1.051 26 K CA 2.012 58.345 56.287 0.077 0.000 0.942 26 K CB -0.312 32.225 32.500 0.062 0.000 0.722 26 K HN 0.430 nan 8.250 nan 0.000 0.444 27 E N -0.078 120.190 120.200 0.113 0.000 2.481 27 E HA 0.121 4.471 4.350 0.000 0.000 0.198 27 E C 1.559 178.295 176.600 0.226 0.000 1.027 27 E CA -0.220 56.255 56.400 0.126 0.000 0.900 27 E CB -0.527 29.224 29.700 0.086 0.000 0.993 27 E HN 0.408 nan 8.360 nan 0.000 0.482 28 F N 2.095 122.078 119.950 0.055 0.000 2.043 28 F HA -0.337 4.190 4.527 0.000 0.000 0.297 28 F C 2.256 178.116 175.800 0.100 0.000 1.121 28 F CA 1.288 59.344 58.000 0.094 0.000 1.199 28 F CB -0.066 38.931 39.000 -0.004 0.000 0.968 28 F HN 0.249 nan 8.300 nan 0.000 0.478 29 A N 0.343 123.247 122.820 0.139 0.000 1.903 29 A HA -0.310 4.010 4.320 0.000 0.000 0.219 29 A C 1.832 179.458 177.584 0.070 0.000 1.191 29 A CA 2.343 54.377 52.037 -0.005 0.000 0.638 29 A CB -1.118 17.875 19.000 -0.011 0.000 0.823 29 A HN 0.539 nan 8.150 nan 0.000 0.451 30 D N -0.539 119.926 120.400 0.108 0.000 2.097 30 D HA -0.120 4.521 4.640 0.000 0.000 0.197 30 D C 1.673 178.046 176.300 0.121 0.000 0.984 30 D CA 1.444 55.500 54.000 0.094 0.000 0.826 30 D CB -0.562 40.281 40.800 0.071 0.000 0.973 30 D HN 0.416 nan 8.370 nan 0.000 0.460 31 N N 0.821 119.628 118.700 0.178 0.000 2.132 31 N HA -0.125 4.615 4.740 0.000 0.000 0.191 31 N C 1.975 177.619 175.510 0.223 0.000 1.015 31 N CA 0.504 53.637 53.050 0.138 0.000 0.864 31 N CB -0.387 38.221 38.487 0.203 0.000 1.006 31 N HN 0.181 nan 8.380 nan 0.000 0.430 32 L N 0.041 121.475 121.223 0.352 0.000 2.046 32 L HA -0.186 4.154 4.340 0.000 0.000 0.208 32 L C 1.905 178.915 176.870 0.233 0.000 1.077 32 L CA 1.097 56.129 54.840 0.320 0.000 0.747 32 L CB -0.406 41.755 42.059 0.170 0.000 0.896 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 D N -0.233 120.273 120.400 0.176 0.000 2.106 33 D HA -0.215 4.425 4.640 0.000 0.000 0.191 33 D C 2.347 178.777 176.300 0.216 0.000 0.997 33 D CA 1.869 55.991 54.000 0.204 0.000 0.834 33 D CB -0.039 40.844 40.800 0.138 0.000 0.956 33 D HN 0.341 nan 8.370 nan 0.000 0.448 34 S N 0.060 115.828 115.700 0.115 0.000 2.359 34 S HA -0.222 4.248 4.470 0.000 0.000 0.224 34 S C 1.763 176.406 174.600 0.070 0.000 1.035 34 S CA 1.718 59.946 58.200 0.047 0.000 1.018 34 S CB -0.661 62.520 63.200 -0.030 0.000 0.876 34 S HN 0.130 nan 8.310 nan 0.000 0.448 35 D N 0.686 121.155 120.400 0.114 0.000 2.172 35 D HA -0.077 4.563 4.640 0.000 0.000 0.196 35 D C 1.409 177.843 176.300 0.223 0.000 0.999 35 D CA 1.358 55.460 54.000 0.169 0.000 0.856 35 D CB -0.385 40.596 40.800 0.302 0.000 0.934 35 D HN 0.507 nan 8.370 nan 0.000 0.453 36 F N 1.284 121.288 119.950 0.091 0.000 2.118 36 F HA 0.027 4.554 4.527 0.000 0.000 0.293 36 F C 1.942 177.792 175.800 0.082 0.000 1.102 36 F CA 1.177 59.228 58.000 0.085 0.000 1.247 36 F CB -0.254 38.791 39.000 0.076 0.000 1.017 36 F HN -0.253 nan 8.300 nan 0.000 0.475 37 K N 0.318 120.632 120.400 -0.143 0.000 2.044 37 K HA -0.200 4.120 4.320 0.000 0.000 0.210 37 K C 2.078 178.604 176.600 -0.124 0.000 1.049 37 K CA 2.413 58.568 56.287 -0.220 0.000 0.927 37 K CB -0.717 31.747 32.500 -0.060 0.000 0.713 37 K HN 0.404 nan 8.250 nan 0.000 0.443 38 V N -0.759 119.117 119.914 -0.064 0.000 2.295 38 V HA -0.251 3.869 4.120 0.000 0.000 0.246 38 V C 2.132 178.228 176.094 0.004 0.000 1.049 38 V CA 1.432 63.714 62.300 -0.030 0.000 1.024 38 V CB -0.751 31.057 31.823 -0.025 0.000 0.648 38 V HN 0.217 nan 8.190 nan 0.000 0.447 39 R N 1.207 121.707 120.500 0.000 0.000 2.097 39 R HA -0.265 4.075 4.340 0.000 0.000 0.236 39 R C 2.652 178.944 176.300 -0.013 0.000 1.135 39 R CA 2.591 58.705 56.100 0.023 0.000 0.934 39 R CB -0.622 29.726 30.300 0.080 0.000 0.846 39 R HN 0.904 nan 8.270 nan 0.000 0.431 40 Q N -0.612 119.116 119.800 -0.120 0.000 2.020 40 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 40 Q C 1.935 177.891 176.000 -0.074 0.000 0.982 40 Q CA 1.808 57.530 55.803 -0.136 0.000 0.838 40 Q CB -0.862 27.683 28.738 -0.323 0.000 0.899 40 Q HN 0.330 nan 8.270 nan 0.000 0.423 41 Y N 0.892 121.100 120.300 -0.153 0.000 2.081 41 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 41 Y C 2.190 178.051 175.900 -0.065 0.000 1.163 41 Y CA 1.625 59.665 58.100 -0.101 0.000 1.135 41 Y CB -0.163 38.238 38.460 -0.097 0.000 0.970 41 Y HN 0.155 nan 8.280 nan 0.000 0.498 42 L N -0.644 120.656 121.223 0.128 0.000 2.012 42 L HA -0.282 4.058 4.340 0.000 0.000 0.210 42 L C 2.230 179.117 176.870 0.029 0.000 1.073 42 L CA 2.432 57.315 54.840 0.071 0.000 0.748 42 L CB -1.730 40.359 42.059 0.050 0.000 0.891 42 L HN 0.314 nan 8.230 nan 0.000 0.431 43 T N -0.171 114.390 114.554 0.011 0.000 2.597 43 T HA -0.253 4.097 4.350 0.000 0.000 0.267 43 T C 1.932 176.619 174.700 -0.022 0.000 1.053 43 T CA 1.547 63.646 62.100 -0.002 0.000 1.165 43 T CB -0.111 68.753 68.868 -0.007 0.000 0.863 43 T HN 0.311 nan 8.240 nan 0.000 0.427 44 K N 1.001 121.366 120.400 -0.058 0.000 1.978 44 K HA -0.152 4.168 4.320 0.000 0.000 0.214 44 K C 2.428 178.997 176.600 -0.051 0.000 1.049 44 K CA 1.731 57.971 56.287 -0.079 0.000 0.939 44 K CB -0.325 32.079 32.500 -0.160 0.000 0.721 44 K HN 0.486 nan 8.250 nan 0.000 0.441 45 E N 0.391 120.569 120.200 -0.037 0.000 2.219 45 E HA -0.146 4.204 4.350 0.000 0.000 0.198 45 E C 0.662 177.263 176.600 0.001 0.000 0.998 45 E CA 0.637 57.035 56.400 -0.003 0.000 0.818 45 E CB 0.107 29.832 29.700 0.042 0.000 0.741 45 E HN 0.121 nan 8.360 nan 0.000 0.477 46 L N 0.038 121.262 121.223 0.001 0.000 3.141 46 L HA 0.323 4.663 4.340 0.000 0.000 0.263 46 L C 1.182 178.052 176.870 -0.000 0.000 1.312 46 L CA -0.032 54.811 54.840 0.004 0.000 1.012 46 L CB -0.590 41.475 42.059 0.012 0.000 1.408 46 L HN 0.014 nan 8.230 nan 0.000 0.559 47 A N 1.913 124.729 122.820 -0.008 0.000 1.844 47 A HA -0.195 4.125 4.320 0.000 0.000 0.214 47 A C 2.049 179.631 177.584 -0.003 0.000 1.217 47 A CA 1.789 53.821 52.037 -0.008 0.000 0.644 47 A CB -0.310 18.682 19.000 -0.015 0.000 0.850 47 A HN 0.475 nan 8.150 nan 0.000 0.456 48 K N 0.863 121.261 120.400 -0.003 0.000 2.574 48 K HA 0.180 4.500 4.320 0.000 0.000 0.193 48 K C 1.480 178.081 176.600 0.001 0.000 1.035 48 K CA 1.325 57.611 56.287 -0.001 0.000 0.982 48 K CB -1.054 31.445 32.500 -0.002 0.000 0.795 48 K HN 0.400 nan 8.250 nan 0.000 0.491 49 A N 1.093 123.914 122.820 0.002 0.000 2.125 49 A HA -0.040 4.280 4.320 0.000 0.000 0.219 49 A C 0.693 178.281 177.584 0.007 0.000 1.156 49 A CA 0.931 52.971 52.037 0.005 0.000 0.671 49 A CB -0.406 18.598 19.000 0.006 0.000 0.794 49 A HN 0.449 nan 8.150 nan 0.000 0.459 50 S N -1.743 113.961 115.700 0.007 0.000 3.797 50 S HA -0.131 4.339 4.470 0.000 0.000 0.374 50 S C -0.041 174.568 174.600 0.015 0.000 0.970 50 S CA 0.521 58.726 58.200 0.008 0.000 1.177 50 S CB -2.312 60.892 63.200 0.007 0.000 0.891 50 S HN 1.284 nan 8.310 nan 0.000 0.491 51 V N 1.442 121.367 119.914 0.020 0.000 2.785 51 V HA 0.706 4.826 4.120 0.000 0.000 0.300 51 V C 1.116 177.230 176.094 0.033 0.000 1.062 51 V CA 0.808 63.129 62.300 0.034 0.000 1.029 51 V CB 1.987 33.833 31.823 0.038 0.000 1.024 51 V HN 0.771 nan 8.190 nan 0.000 0.477 52 S N 5.574 121.304 115.700 0.050 0.000 2.979 52 S HA 0.352 4.822 4.470 0.000 0.000 0.243 52 S C 0.961 175.580 174.600 0.032 0.000 1.036 52 S CA -0.221 57.995 58.200 0.027 0.000 0.846 52 S CB 0.017 63.227 63.200 0.016 0.000 0.806 52 S HN 0.758 nan 8.310 nan 0.000 0.568 53 R N 0.258 120.803 120.500 0.074 0.000 2.944 53 R HA 0.769 5.109 4.340 0.000 0.000 0.233 53 R C -1.422 174.993 176.300 0.192 0.000 1.346 53 R CA -0.721 55.421 56.100 0.070 0.000 1.082 53 R CB 1.319 31.542 30.300 -0.129 0.000 1.434 53 R HN 0.441 nan 8.270 nan 0.000 0.510 54 I N 1.909 122.614 120.570 0.224 0.000 2.668 54 I HA 0.073 4.243 4.170 0.000 0.000 0.266 54 I C -1.322 174.915 176.117 0.199 0.000 1.722 54 I CA -0.533 60.895 61.300 0.213 0.000 0.828 54 I CB 0.622 38.700 38.000 0.130 0.000 1.639 54 I HN 0.276 nan 8.210 nan 0.000 0.502 55 V N 4.708 124.774 119.914 0.253 0.000 3.332 55 V HA 0.144 4.264 4.120 0.000 0.000 0.305 55 V C 0.564 176.768 176.094 0.184 0.000 1.114 55 V CA 0.440 62.874 62.300 0.223 0.000 1.194 55 V CB 0.980 32.955 31.823 0.254 0.000 1.027 55 V HN 0.442 nan 8.190 nan 0.000 0.492 56 I N 1.711 122.408 120.570 0.212 0.000 2.576 56 I HA 0.307 4.477 4.170 0.000 0.000 0.279 56 I C -0.365 175.883 176.117 0.219 0.000 1.114 56 I CA -0.190 61.214 61.300 0.175 0.000 1.076 56 I CB 1.244 39.350 38.000 0.176 0.000 1.212 56 I HN 0.678 nan 8.210 nan 0.000 0.472 57 E N 5.744 126.028 120.200 0.139 0.000 2.227 57 E HA 0.448 4.798 4.350 0.000 0.000 0.282 57 E C -0.414 176.183 176.600 -0.005 0.000 1.015 57 E CA -0.695 55.796 56.400 0.151 0.000 0.823 57 E CB 1.594 31.365 29.700 0.118 0.000 1.081 57 E HN 0.374 nan 8.360 nan 0.000 0.396 58 R N 3.887 124.356 120.500 -0.052 0.000 2.477 58 R HA 0.219 4.559 4.340 0.000 0.000 0.285 58 R C -2.040 174.235 176.300 -0.041 0.000 1.415 58 R CA -1.396 54.583 56.100 -0.202 0.000 1.446 58 R CB 0.743 30.654 30.300 -0.650 0.000 1.110 58 R HN 0.464 nan 8.270 nan 0.000 0.590 59 P HA 0.029 nan 4.420 nan 0.000 0.341 59 P C -0.354 176.942 177.300 -0.005 0.000 1.407 59 P CA -0.327 62.781 63.100 0.013 0.000 0.837 59 P CB 0.386 32.092 31.700 0.008 0.000 2.024 60 A N 0.215 123.032 122.820 -0.005 0.000 2.639 60 A HA 0.057 4.377 4.320 0.000 0.000 0.295 60 A C 0.631 178.201 177.584 -0.024 0.000 1.443 60 A CA -0.009 52.022 52.037 -0.009 0.000 1.117 60 A CB -1.380 17.615 19.000 -0.008 0.000 1.098 60 A HN 0.443 nan 8.150 nan 0.000 0.552 61 K N 0.335 120.714 120.400 -0.034 0.000 3.035 61 K HA -0.188 4.132 4.320 0.000 0.000 0.262 61 K C 0.071 176.636 176.600 -0.059 0.000 1.024 61 K CA 1.274 57.532 56.287 -0.048 0.000 0.748 61 K CB -2.535 29.944 32.500 -0.034 0.000 1.247 61 K HN 1.113 nan 8.250 nan 0.000 0.482 62 S N -0.862 114.796 115.700 -0.070 0.000 2.685 62 S HA 0.881 5.351 4.470 0.000 0.000 0.282 62 S C -0.167 174.377 174.600 -0.094 0.000 1.159 62 S CA -1.220 56.938 58.200 -0.069 0.000 0.833 62 S CB 2.349 65.523 63.200 -0.044 0.000 1.151 62 S HN 0.242 nan 8.310 nan 0.000 0.485 63 I N -0.515 120.007 120.570 -0.080 0.000 2.894 63 I HA 0.597 4.767 4.170 0.000 0.000 0.302 63 I C 0.507 176.598 176.117 -0.043 0.000 1.188 63 I CA -1.059 60.190 61.300 -0.086 0.000 1.014 63 I CB 2.108 40.045 38.000 -0.105 0.000 1.242 63 I HN 0.504 nan 8.210 nan 0.000 0.430 64 R N 1.788 122.276 120.500 -0.020 0.000 2.087 64 R HA 0.259 4.599 4.340 0.000 0.000 0.216 64 R C 0.521 176.822 176.300 0.001 0.000 1.114 64 R CA 0.821 56.922 56.100 0.001 0.000 1.002 64 R CB -0.042 30.276 30.300 0.029 0.000 0.903 64 R HN 0.565 nan 8.270 nan 0.000 0.445 65 V N 1.824 121.746 119.914 0.014 0.000 5.820 65 V HA -0.244 3.876 4.120 0.000 0.000 0.300 65 V C -0.567 175.533 176.094 0.010 0.000 0.585 65 V CA 1.324 63.636 62.300 0.019 0.000 0.629 65 V CB -2.803 29.018 31.823 -0.002 0.000 0.291 65 V HN 0.331 nan 8.190 nan 0.000 0.887 66 T N 3.014 117.578 114.554 0.017 0.000 2.769 66 T HA 0.528 4.878 4.350 0.000 0.000 0.293 66 T C 0.291 174.935 174.700 -0.094 0.000 0.931 66 T CA 0.008 62.077 62.100 -0.052 0.000 1.139 66 T CB 0.726 69.568 68.868 -0.043 0.000 0.881 66 T HN 0.435 nan 8.240 nan 0.000 0.532 67 I N 3.454 123.940 120.570 -0.140 0.000 2.428 67 I HA 0.219 4.389 4.170 0.000 0.000 0.296 67 I C 0.646 176.611 176.117 -0.255 0.000 0.985 67 I CA -0.744 60.498 61.300 -0.097 0.000 1.260 67 I CB 0.875 38.855 38.000 -0.033 0.000 1.389 67 I HN 0.598 nan 8.210 nan 0.000 0.484 68 H N 4.071 123.154 119.070 0.022 0.000 2.360 68 H HA 0.194 4.750 4.556 0.000 0.000 0.233 68 H C -0.176 175.159 175.328 0.011 0.000 1.473 68 H CA -0.172 55.886 56.048 0.017 0.000 1.352 68 H CB 1.047 30.821 29.762 0.019 0.000 1.493 68 H HN 0.485 nan 8.280 nan 0.000 0.533 69 T N -0.263 114.329 114.554 0.062 0.000 2.928 69 T HA 0.435 4.785 4.350 0.000 0.000 0.284 69 T C 1.280 176.001 174.700 0.034 0.000 1.008 69 T CA -0.029 62.098 62.100 0.044 0.000 1.057 69 T CB 1.364 70.245 68.868 0.021 0.000 1.018 69 T HN 0.517 nan 8.240 nan 0.000 0.493 70 A N 3.945 126.781 122.820 0.027 0.000 1.970 70 A HA 0.192 4.512 4.320 0.000 0.000 0.216 70 A C 1.348 178.939 177.584 0.012 0.000 1.170 70 A CA 0.606 52.654 52.037 0.019 0.000 0.645 70 A CB 0.006 19.015 19.000 0.014 0.000 0.816 70 A HN 0.745 nan 8.150 nan 0.000 0.447 71 R N 0.239 120.745 120.500 0.010 0.000 2.790 71 R HA 0.192 4.532 4.340 0.000 0.000 0.274 71 R C -2.217 174.085 176.300 0.003 0.000 1.334 71 R CA -1.593 54.510 56.100 0.005 0.000 1.543 71 R CB 0.734 31.036 30.300 0.004 0.000 1.154 71 R HN 0.373 nan 8.270 nan 0.000 0.601 72 P HA -0.144 nan 4.420 nan 0.000 0.215 72 P C 1.446 178.743 177.300 -0.004 0.000 1.157 72 P CA 1.251 64.349 63.100 -0.004 0.000 0.859 72 P CB 0.265 31.961 31.700 -0.006 0.000 0.786 73 G N 1.085 109.883 108.800 -0.003 0.000 2.529 73 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 73 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 73 G C 1.677 176.575 174.900 -0.003 0.000 1.177 73 G CA 0.962 46.060 45.100 -0.003 0.000 0.773 73 G HN 0.349 nan 8.290 nan 0.000 0.573 74 I N 0.411 120.980 120.570 -0.001 0.000 2.361 74 I HA -0.120 4.051 4.170 0.000 0.000 0.251 74 I C 2.491 178.607 176.117 -0.001 0.000 1.133 74 I CA 0.758 62.057 61.300 -0.001 0.000 1.413 74 I CB 0.109 38.109 38.000 -0.000 0.000 1.073 74 I HN 0.078 nan 8.210 nan 0.000 0.424 75 V N 1.303 121.216 119.914 -0.002 0.000 2.667 75 V HA -0.193 3.927 4.120 0.000 0.000 0.252 75 V C 2.225 178.316 176.094 -0.004 0.000 1.065 75 V CA 1.075 63.374 62.300 -0.002 0.000 1.083 75 V CB -0.403 31.418 31.823 -0.004 0.000 0.692 75 V HN 0.369 nan 8.190 nan 0.000 0.468 76 I N -0.149 120.418 120.570 -0.006 0.000 2.400 76 I HA 0.254 4.424 4.170 0.000 0.000 0.248 76 I C 1.529 177.643 176.117 -0.005 0.000 1.109 76 I CA 1.474 62.770 61.300 -0.007 0.000 1.425 76 I CB -1.624 36.372 38.000 -0.008 0.000 1.094 76 I HN 0.447 nan 8.210 nan 0.000 0.425 77 G N 2.332 111.129 108.800 -0.004 0.000 2.693 77 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 77 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 77 G C 0.048 174.946 174.900 -0.003 0.000 1.354 77 G CA -0.022 45.076 45.100 -0.003 0.000 0.873 77 G HN 0.564 nan 8.290 nan 0.000 0.562 78 K N 0.492 120.890 120.400 -0.003 0.000 2.307 78 K HA 0.453 4.773 4.320 0.000 0.000 0.285 78 K C 0.390 176.988 176.600 -0.004 0.000 1.073 78 K CA 0.463 56.748 56.287 -0.003 0.000 0.996 78 K CB -0.025 32.473 32.500 -0.003 0.000 0.994 78 K HN 0.794 nan 8.250 nan 0.000 0.452 79 K N 2.269 122.666 120.400 -0.004 0.000 3.096 79 K HA -0.238 4.082 4.320 0.000 0.000 0.266 79 K C 0.611 177.208 176.600 -0.006 0.000 1.043 79 K CA 0.434 56.718 56.287 -0.005 0.000 0.758 79 K CB -2.126 30.372 32.500 -0.005 0.000 1.260 79 K HN 1.187 nan 8.250 nan 0.000 0.481 80 G N 0.204 109.000 108.800 -0.006 0.000 2.143 80 G HA2 -0.387 3.573 3.960 0.000 0.000 0.249 80 G HA3 -0.387 3.573 3.960 0.000 0.000 0.249 80 G C 0.701 175.597 174.900 -0.007 0.000 0.981 80 G CA 1.029 46.125 45.100 -0.007 0.000 0.665 80 G HN 0.580 nan 8.290 nan 0.000 0.528 81 E N 1.408 121.605 120.200 -0.006 0.000 2.007 81 E HA -0.154 4.196 4.350 0.000 0.000 0.203 81 E C 1.961 178.559 176.600 -0.004 0.000 1.020 81 E CA 2.219 58.616 56.400 -0.005 0.000 0.845 81 E CB -0.543 29.155 29.700 -0.004 0.000 0.779 81 E HN 0.374 nan 8.360 nan 0.000 0.466 82 D N 0.140 120.538 120.400 -0.003 0.000 2.149 82 D HA -0.173 4.467 4.640 0.000 0.000 0.194 82 D C 2.173 178.471 176.300 -0.003 0.000 1.001 82 D CA 1.670 55.669 54.000 -0.001 0.000 0.849 82 D CB -0.597 40.203 40.800 -0.000 0.000 0.939 82 D HN 0.168 nan 8.370 nan 0.000 0.449 83 V N 1.420 121.330 119.914 -0.006 0.000 2.214 83 V HA -0.251 3.869 4.120 0.000 0.000 0.247 83 V C 2.557 178.644 176.094 -0.010 0.000 1.051 83 V CA 1.870 64.165 62.300 -0.009 0.000 1.003 83 V CB -0.443 31.373 31.823 -0.011 0.000 0.635 83 V HN 0.121 nan 8.190 nan 0.000 0.447 84 E N -0.004 120.190 120.200 -0.011 0.000 2.114 84 E HA -0.277 4.073 4.350 0.000 0.000 0.199 84 E C 2.236 178.829 176.600 -0.012 0.000 1.008 84 E CA 1.839 58.232 56.400 -0.012 0.000 0.810 84 E CB -0.355 29.339 29.700 -0.011 0.000 0.739 84 E HN 0.585 nan 8.360 nan 0.000 0.456 85 K N 0.402 120.797 120.400 -0.008 0.000 2.001 85 K HA -0.181 4.139 4.320 0.000 0.000 0.214 85 K C 2.418 179.013 176.600 -0.008 0.000 1.050 85 K CA 1.713 57.996 56.287 -0.006 0.000 0.934 85 K CB -0.318 32.182 32.500 0.000 0.000 0.718 85 K HN 0.100 nan 8.250 nan 0.000 0.443 86 L N 0.687 121.907 121.223 -0.004 0.000 2.079 86 L HA -0.188 4.152 4.340 0.000 0.000 0.210 86 L C 2.878 179.735 176.870 -0.023 0.000 1.081 86 L CA 1.306 56.144 54.840 -0.004 0.000 0.752 86 L CB -0.670 41.391 42.059 0.003 0.000 0.896 86 L HN 0.283 nan 8.230 nan 0.000 0.433 87 R N 0.731 121.217 120.500 -0.023 0.000 2.112 87 R HA -0.233 4.107 4.340 0.000 0.000 0.242 87 R C 2.463 178.738 176.300 -0.042 0.000 1.137 87 R CA 1.784 57.866 56.100 -0.031 0.000 0.944 87 R CB -0.189 30.096 30.300 -0.026 0.000 0.857 87 R HN 0.151 nan 8.270 nan 0.000 0.435 88 K N 0.513 120.890 120.400 -0.039 0.000 2.032 88 K HA -0.114 4.206 4.320 0.000 0.000 0.209 88 K C 2.082 178.641 176.600 -0.069 0.000 1.048 88 K CA 1.729 57.988 56.287 -0.047 0.000 0.927 88 K CB -0.636 31.842 32.500 -0.037 0.000 0.712 88 K HN 0.152 nan 8.250 nan 0.000 0.441 89 V N 0.983 120.850 119.914 -0.079 0.000 2.231 89 V HA -0.279 3.841 4.120 0.000 0.000 0.248 89 V C 2.625 178.624 176.094 -0.160 0.000 1.054 89 V CA 2.052 64.270 62.300 -0.138 0.000 1.015 89 V CB -0.860 30.879 31.823 -0.140 0.000 0.638 89 V HN 0.028 nan 8.190 nan 0.000 0.444 90 V N 0.785 120.629 119.914 -0.117 0.000 2.231 90 V HA -0.333 3.787 4.120 0.000 0.000 0.248 90 V C 2.821 178.854 176.094 -0.102 0.000 1.054 90 V CA 2.431 64.667 62.300 -0.106 0.000 1.015 90 V CB -1.585 30.197 31.823 -0.068 0.000 0.638 90 V HN 0.573 nan 8.190 nan 0.000 0.444 91 A N -0.349 122.422 122.820 -0.082 0.000 1.948 91 A HA -0.332 3.988 4.320 0.000 0.000 0.220 91 A C 2.207 179.743 177.584 -0.080 0.000 1.177 91 A CA 2.207 54.200 52.037 -0.074 0.000 0.636 91 A CB -0.703 18.262 19.000 -0.058 0.000 0.815 91 A HN 0.647 nan 8.150 nan 0.000 0.449 92 D N -0.091 120.254 120.400 -0.092 0.000 2.084 92 D HA -0.105 4.535 4.640 0.000 0.000 0.196 92 D C 1.944 178.179 176.300 -0.109 0.000 0.985 92 D CA 1.319 55.263 54.000 -0.094 0.000 0.826 92 D CB -0.173 40.566 40.800 -0.102 0.000 0.978 92 D HN 0.475 nan 8.370 nan 0.000 0.456 93 I N 1.056 121.536 120.570 -0.150 0.000 2.194 93 I HA -0.272 3.898 4.170 0.000 0.000 0.246 93 I C 2.398 178.453 176.117 -0.104 0.000 1.093 93 I CA 1.397 62.602 61.300 -0.158 0.000 1.355 93 I CB -0.161 37.708 38.000 -0.218 0.000 1.046 93 I HN 0.013 nan 8.210 nan 0.000 0.413 94 A N -0.232 122.530 122.820 -0.097 0.000 2.178 94 A HA 0.299 4.619 4.320 0.000 0.000 0.211 94 A C 1.927 179.467 177.584 -0.072 0.000 1.157 94 A CA 0.765 52.751 52.037 -0.085 0.000 0.780 94 A CB -0.368 18.572 19.000 -0.100 0.000 0.828 94 A HN 0.557 nan 8.150 nan 0.000 0.476 95 G N -1.066 107.693 108.800 -0.069 0.000 2.168 95 G HA2 -0.174 3.786 3.960 0.000 0.000 0.263 95 G HA3 -0.174 3.786 3.960 0.000 0.000 0.263 95 G C 0.449 175.317 174.900 -0.052 0.000 0.977 95 G CA 1.087 46.154 45.100 -0.055 0.000 0.659 95 G HN 1.865 nan 8.290 nan 0.000 0.533 96 V N -3.491 116.387 119.914 -0.061 0.000 3.001 96 V HA 0.915 5.035 4.120 0.000 0.000 0.314 96 V C -2.355 173.706 176.094 -0.056 0.000 1.099 96 V CA -2.411 59.855 62.300 -0.056 0.000 0.989 96 V CB 2.263 34.047 31.823 -0.065 0.000 1.040 96 V HN 0.094 nan 8.190 nan 0.000 0.434 97 P HA 0.282 nan 4.420 nan 0.000 0.264 97 P C -0.341 176.930 177.300 -0.047 0.000 1.236 97 P CA 0.659 63.733 63.100 -0.043 0.000 0.811 97 P CB 0.548 32.228 31.700 -0.034 0.000 0.840 98 A N 4.167 126.957 122.820 -0.050 0.000 2.337 98 A HA 0.573 4.893 4.320 0.000 0.000 0.329 98 A C -0.016 177.544 177.584 -0.040 0.000 1.146 98 A CA -0.453 51.553 52.037 -0.051 0.000 0.800 98 A CB 1.081 20.043 19.000 -0.062 0.000 1.220 98 A HN 0.374 nan 8.150 nan 0.000 0.472 99 Q N -0.070 119.710 119.800 -0.034 0.000 2.527 99 Q HA 0.790 5.130 4.340 0.000 0.000 0.220 99 Q C -0.640 175.345 176.000 -0.025 0.000 1.014 99 Q CA -0.451 55.336 55.803 -0.027 0.000 0.978 99 Q CB 1.817 30.542 28.738 -0.021 0.000 1.245 99 Q HN 0.811 nan 8.270 nan 0.000 0.513 100 I N 0.777 121.334 120.570 -0.022 0.000 2.686 100 I HA 0.328 4.498 4.170 0.000 0.000 0.280 100 I C -1.965 174.136 176.117 -0.028 0.000 1.322 100 I CA -0.497 60.789 61.300 -0.023 0.000 1.107 100 I CB 0.806 38.793 38.000 -0.021 0.000 1.366 100 I HN 0.560 nan 8.210 nan 0.000 0.443 101 N N 7.458 126.136 118.700 -0.037 0.000 2.466 101 N HA 0.601 5.341 4.740 0.000 0.000 0.294 101 N C -0.949 174.517 175.510 -0.075 0.000 1.129 101 N CA -0.510 52.512 53.050 -0.047 0.000 0.931 101 N CB 2.405 40.866 38.487 -0.043 0.000 1.193 101 N HN 0.387 nan 8.380 nan 0.000 0.500 102 I N 0.692 121.219 120.570 -0.071 0.000 2.460 102 I HA 0.509 4.679 4.170 0.000 0.000 0.298 102 I C 0.049 176.104 176.117 -0.104 0.000 0.989 102 I CA -0.730 60.517 61.300 -0.088 0.000 1.173 102 I CB 1.557 39.527 38.000 -0.050 0.000 1.338 102 I HN 0.607 nan 8.210 nan 0.000 0.456 103 A N 4.746 127.475 122.820 -0.152 0.000 2.355 103 A HA 0.638 4.958 4.320 0.000 0.000 0.317 103 A C -0.035 177.531 177.584 -0.030 0.000 1.094 103 A CA -0.567 51.402 52.037 -0.113 0.000 0.764 103 A CB 0.779 19.639 19.000 -0.234 0.000 1.230 103 A HN 0.737 nan 8.150 nan 0.000 0.448 104 E N -0.162 120.040 120.200 0.004 0.000 3.368 104 E HA 0.364 4.714 4.350 0.000 0.000 0.320 104 E C -0.405 176.224 176.600 0.048 0.000 1.507 104 E CA 0.589 57.001 56.400 0.020 0.000 1.600 104 E CB 0.474 30.184 29.700 0.016 0.000 1.117 104 E HN 0.886 nan 8.360 nan 0.000 0.726 105 V N -0.213 119.724 119.914 0.039 0.000 2.655 105 V HA 0.369 4.489 4.120 0.000 0.000 0.301 105 V C -0.549 175.560 176.094 0.026 0.000 1.082 105 V CA -1.184 61.142 62.300 0.043 0.000 0.899 105 V CB 1.619 33.465 31.823 0.038 0.000 1.014 105 V HN 0.659 nan 8.190 nan 0.000 0.429 106 R N 2.678 123.192 120.500 0.024 0.000 3.641 106 R HA 0.238 4.579 4.340 0.000 0.000 0.189 106 R C -0.306 175.997 176.300 0.005 0.000 1.706 106 R CA -0.083 56.024 56.100 0.011 0.000 1.311 106 R CB -1.092 29.212 30.300 0.007 0.000 1.330 106 R HN 0.958 nan 8.270 nan 0.000 0.727 107 K N 0.540 120.943 120.400 0.006 0.000 6.826 107 K HA -0.100 4.220 4.320 0.000 0.000 0.788 107 K C -2.047 174.553 176.600 0.001 0.000 2.287 107 K CA 0.532 56.820 56.287 0.002 0.000 1.704 107 K CB -0.646 31.853 32.500 -0.002 0.000 2.053 107 K HN 0.274 nan 8.250 nan 0.000 0.296 108 P HA -0.191 nan 4.420 nan 0.000 0.222 108 P C 0.460 177.756 177.300 -0.006 0.000 1.147 108 P CA 1.266 64.366 63.100 -0.001 0.000 0.790 108 P CB 0.261 31.962 31.700 0.001 0.000 0.780 109 E N -0.440 119.757 120.200 -0.005 0.000 2.463 109 E HA -0.043 4.307 4.350 0.000 0.000 0.201 109 E C 1.503 178.098 176.600 -0.009 0.000 1.045 109 E CA 0.585 56.981 56.400 -0.007 0.000 0.872 109 E CB -0.378 29.319 29.700 -0.004 0.000 0.797 109 E HN 0.349 nan 8.360 nan 0.000 0.538 110 L N -0.148 121.069 121.223 -0.011 0.000 2.858 110 L HA 0.184 4.524 4.340 0.000 0.000 0.251 110 L C 0.565 177.425 176.870 -0.016 0.000 1.149 110 L CA -0.290 54.542 54.840 -0.013 0.000 0.955 110 L CB 0.491 42.541 42.059 -0.016 0.000 1.289 110 L HN 0.011 nan 8.230 nan 0.000 0.542 111 D N 0.953 121.341 120.400 -0.019 0.000 2.249 111 D HA 0.264 4.904 4.640 0.000 0.000 0.246 111 D C 0.849 177.123 176.300 -0.043 0.000 1.114 111 D CA 0.363 54.347 54.000 -0.028 0.000 0.854 111 D CB 2.538 43.325 40.800 -0.022 0.000 1.132 111 D HN 0.077 nan 8.370 nan 0.000 0.461 112 A N 5.410 128.196 122.820 -0.058 0.000 1.836 112 A HA -0.258 4.062 4.320 0.000 0.000 0.215 112 A C 1.993 179.503 177.584 -0.123 0.000 1.214 112 A CA 2.119 54.094 52.037 -0.103 0.000 0.636 112 A CB -0.610 18.311 19.000 -0.132 0.000 0.847 112 A HN 0.692 nan 8.150 nan 0.000 0.451 113 K N -0.209 120.117 120.400 -0.123 0.000 2.044 113 K HA -0.227 4.093 4.320 0.000 0.000 0.224 113 K C 1.795 178.349 176.600 -0.078 0.000 1.056 113 K CA 2.393 58.615 56.287 -0.107 0.000 0.962 113 K CB -0.961 31.497 32.500 -0.069 0.000 0.730 113 K HN 0.495 nan 8.250 nan 0.000 0.453 114 L N -0.418 120.775 121.223 -0.051 0.000 1.944 114 L HA -0.242 4.098 4.340 0.000 0.000 0.218 114 L C 2.337 179.184 176.870 -0.040 0.000 1.075 114 L CA 1.799 56.618 54.840 -0.034 0.000 0.767 114 L CB -0.902 41.145 42.059 -0.019 0.000 0.890 114 L HN 0.065 nan 8.230 nan 0.000 0.434 115 V N 0.165 120.054 119.914 -0.042 0.000 2.428 115 V HA -0.382 3.738 4.120 0.000 0.000 0.255 115 V C 2.579 178.642 176.094 -0.051 0.000 1.080 115 V CA 2.006 64.283 62.300 -0.039 0.000 1.083 115 V CB -1.088 30.712 31.823 -0.038 0.000 0.665 115 V HN 0.559 nan 8.190 nan 0.000 0.461 116 A N -0.513 122.258 122.820 -0.081 0.000 1.844 116 A HA -0.150 4.170 4.320 0.000 0.000 0.212 116 A C 2.055 179.599 177.584 -0.068 0.000 1.221 116 A CA 1.409 53.386 52.037 -0.099 0.000 0.607 116 A CB -0.741 18.158 19.000 -0.168 0.000 0.878 116 A HN 0.456 nan 8.150 nan 0.000 0.451 117 D N 0.400 120.762 120.400 -0.063 0.000 2.172 117 D HA -0.169 4.471 4.640 0.000 0.000 0.196 117 D C 2.469 178.756 176.300 -0.022 0.000 0.999 117 D CA 1.893 55.869 54.000 -0.039 0.000 0.856 117 D CB -0.250 40.532 40.800 -0.030 0.000 0.934 117 D HN 0.546 nan 8.370 nan 0.000 0.453 118 S N 0.092 115.780 115.700 -0.021 0.000 2.359 118 S HA -0.170 4.300 4.470 0.000 0.000 0.224 118 S C 2.293 176.891 174.600 -0.003 0.000 1.035 118 S CA 0.809 59.003 58.200 -0.010 0.000 1.018 118 S CB -0.710 62.484 63.200 -0.009 0.000 0.876 118 S HN 0.310 nan 8.310 nan 0.000 0.448 119 I N 2.788 123.354 120.570 -0.006 0.000 2.142 119 I HA -0.212 3.958 4.170 0.000 0.000 0.240 119 I C 3.105 179.230 176.117 0.013 0.000 1.078 119 I CA 1.753 63.058 61.300 0.008 0.000 1.343 119 I CB -1.336 36.669 38.000 0.009 0.000 1.046 119 I HN 0.518 nan 8.210 nan 0.000 0.405 120 T N -1.424 113.129 114.554 -0.001 0.000 2.685 120 T HA -0.214 4.136 4.350 0.000 0.000 0.268 120 T C 1.972 176.679 174.700 0.012 0.000 1.034 120 T CA 1.895 63.995 62.100 -0.000 0.000 1.149 120 T CB -0.767 68.089 68.868 -0.020 0.000 0.860 120 T HN 0.233 nan 8.240 nan 0.000 0.449 121 S N 1.765 117.472 115.700 0.011 0.000 2.368 121 S HA -0.157 4.313 4.470 0.000 0.000 0.225 121 S C 2.314 176.925 174.600 0.018 0.000 1.030 121 S CA 1.306 59.515 58.200 0.015 0.000 0.999 121 S CB -0.476 62.729 63.200 0.010 0.000 0.844 121 S HN 0.625 nan 8.310 nan 0.000 0.459 122 Q N 0.696 120.508 119.800 0.020 0.000 2.096 122 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 122 Q C 2.236 178.257 176.000 0.036 0.000 0.982 122 Q CA 1.310 57.128 55.803 0.024 0.000 0.850 122 Q CB -0.585 28.168 28.738 0.025 0.000 0.901 122 Q HN 0.521 nan 8.270 nan 0.000 0.422 123 L N 0.567 121.818 121.223 0.046 0.000 2.012 123 L HA -0.216 4.124 4.340 0.000 0.000 0.210 123 L C 2.149 179.047 176.870 0.047 0.000 1.073 123 L CA 1.435 56.314 54.840 0.064 0.000 0.748 123 L CB -0.697 41.404 42.059 0.071 0.000 0.891 123 L HN 0.208 nan 8.230 nan 0.000 0.431 124 E N 0.048 120.268 120.200 0.033 0.000 2.209 124 E HA -0.228 4.122 4.350 0.000 0.000 0.196 124 E C 2.168 178.775 176.600 0.012 0.000 0.993 124 E CA 0.626 57.038 56.400 0.019 0.000 0.819 124 E CB -0.179 29.534 29.700 0.022 0.000 0.745 124 E HN 0.331 nan 8.360 nan 0.000 0.477 125 R N 0.761 121.271 120.500 0.018 0.000 2.323 125 R HA -0.030 4.310 4.340 0.000 0.000 0.198 125 R C -0.136 176.174 176.300 0.016 0.000 0.988 125 R CA 0.241 56.349 56.100 0.013 0.000 1.041 125 R CB 0.053 30.361 30.300 0.014 0.000 0.926 125 R HN 0.017 nan 8.270 nan 0.000 0.476 126 R N -0.581 119.934 120.500 0.025 0.000 3.515 126 R HA -0.103 4.237 4.340 0.000 0.000 0.292 126 R C -0.256 176.071 176.300 0.045 0.000 1.148 126 R CA 0.920 57.041 56.100 0.034 0.000 0.786 126 R CB -2.822 27.490 30.300 0.019 0.000 1.327 126 R HN 0.238 nan 8.270 nan 0.000 0.454 127 V N -1.952 117.993 119.914 0.051 0.000 2.539 127 V HA 0.583 4.704 4.120 0.000 0.000 0.292 127 V C 1.122 177.260 176.094 0.074 0.000 1.045 127 V CA -1.055 61.273 62.300 0.046 0.000 0.945 127 V CB 1.611 33.452 31.823 0.031 0.000 0.993 127 V HN 0.153 nan 8.190 nan 0.000 0.464 128 M N 5.313 124.944 119.600 0.051 0.000 2.290 128 M HA 0.159 4.639 4.480 0.000 0.000 0.356 128 M C 0.806 177.120 176.300 0.024 0.000 1.448 128 M CA 0.378 55.714 55.300 0.060 0.000 0.993 128 M CB -0.146 32.429 32.600 -0.040 0.000 1.934 128 M HN 0.867 nan 8.290 nan 0.000 0.461 129 F N 1.842 121.807 119.950 0.026 0.000 2.091 129 F HA -0.220 4.307 4.527 0.000 0.000 0.299 129 F C 2.130 177.944 175.800 0.024 0.000 1.103 129 F CA 1.568 59.585 58.000 0.029 0.000 1.228 129 F CB -0.799 38.222 39.000 0.035 0.000 0.984 129 F HN 0.503 nan 8.300 nan 0.000 0.477 130 R N 0.597 120.252 120.500 -1.409 0.000 2.096 130 R HA -0.174 4.166 4.340 0.000 0.000 0.240 130 R C 2.256 178.323 176.300 -0.388 0.000 1.139 130 R CA 1.696 57.221 56.100 -0.959 0.000 0.952 130 R CB -0.733 28.952 30.300 -1.025 0.000 0.854 130 R HN 0.243 nan 8.270 nan 0.000 0.436 131 R N 0.082 120.409 120.500 -0.288 0.000 2.113 131 R HA -0.062 4.278 4.340 0.000 0.000 0.231 131 R C 2.192 178.453 176.300 -0.065 0.000 1.129 131 R CA 2.302 58.321 56.100 -0.135 0.000 0.915 131 R CB -1.237 29.009 30.300 -0.090 0.000 0.837 131 R HN 0.397 nan 8.270 nan 0.000 0.430 132 A N 0.334 123.131 122.820 -0.037 0.000 1.903 132 A HA -0.315 4.005 4.320 0.000 0.000 0.219 132 A C 2.288 179.887 177.584 0.024 0.000 1.191 132 A CA 2.195 54.234 52.037 0.004 0.000 0.638 132 A CB -0.713 18.302 19.000 0.025 0.000 0.823 132 A HN 0.470 nan 8.150 nan 0.000 0.451 133 M N -0.985 118.632 119.600 0.027 0.000 2.399 133 M HA -0.264 4.216 4.480 0.000 0.000 0.263 133 M C 2.332 178.718 176.300 0.144 0.000 1.067 133 M CA 2.612 57.964 55.300 0.088 0.000 1.084 133 M CB -0.309 32.347 32.600 0.093 0.000 1.252 133 M HN 0.481 nan 8.290 nan 0.000 0.454 134 K N -0.495 120.000 120.400 0.159 0.000 2.113 134 K HA -0.275 4.045 4.320 0.000 0.000 0.208 134 K C 1.954 178.649 176.600 0.158 0.000 1.047 134 K CA 1.961 58.428 56.287 0.300 0.000 0.928 134 K CB -0.117 32.460 32.500 0.129 0.000 0.716 134 K HN 0.181 nan 8.250 nan 0.000 0.446 135 R N 0.142 120.685 120.500 0.072 0.000 2.088 135 R HA -0.133 4.207 4.340 0.000 0.000 0.232 135 R C 2.195 178.517 176.300 0.037 0.000 1.136 135 R CA 1.918 58.043 56.100 0.042 0.000 0.926 135 R CB -0.659 29.653 30.300 0.020 0.000 0.837 135 R HN 0.330 nan 8.270 nan 0.000 0.429 136 A N -0.121 122.719 122.820 0.033 0.000 1.917 136 A HA -0.181 4.139 4.320 0.000 0.000 0.219 136 A C 2.307 179.897 177.584 0.011 0.000 1.182 136 A CA 2.018 54.066 52.037 0.019 0.000 0.633 136 A CB -0.916 18.094 19.000 0.016 0.000 0.819 136 A HN 0.225 nan 8.150 nan 0.000 0.448 137 V N -0.475 119.449 119.914 0.017 0.000 2.220 137 V HA -0.383 3.737 4.120 0.000 0.000 0.250 137 V C 2.679 178.756 176.094 -0.029 0.000 1.056 137 V CA 2.555 64.835 62.300 -0.032 0.000 1.016 137 V CB -1.095 30.667 31.823 -0.101 0.000 0.639 137 V HN 0.605 nan 8.190 nan 0.000 0.446 138 Q N 0.447 120.246 119.800 -0.001 0.000 1.998 138 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 138 Q C 2.061 178.061 176.000 -0.001 0.000 1.002 138 Q CA 2.634 58.438 55.803 0.002 0.000 0.858 138 Q CB -0.744 28.008 28.738 0.023 0.000 0.932 138 Q HN 0.757 nan 8.270 nan 0.000 0.416 139 N N -0.750 117.952 118.700 0.004 0.000 2.060 139 N HA -0.273 4.467 4.740 0.000 0.000 0.195 139 N C 1.618 177.126 175.510 -0.004 0.000 1.028 139 N CA 0.978 54.028 53.050 0.001 0.000 0.861 139 N CB -0.275 38.214 38.487 0.003 0.000 1.029 139 N HN 0.328 nan 8.380 nan 0.000 0.428 140 A N 0.877 123.693 122.820 -0.006 0.000 1.908 140 A HA -0.160 4.160 4.320 0.000 0.000 0.218 140 A C 2.152 179.731 177.584 -0.009 0.000 1.181 140 A CA 1.439 53.471 52.037 -0.008 0.000 0.627 140 A CB -0.472 18.523 19.000 -0.008 0.000 0.818 140 A HN 0.221 nan 8.150 nan 0.000 0.445 141 M N -0.920 118.672 119.600 -0.013 0.000 2.319 141 M HA 0.005 4.485 4.480 0.000 0.000 0.265 141 M C 2.045 178.340 176.300 -0.008 0.000 1.068 141 M CA 1.399 56.692 55.300 -0.012 0.000 1.118 141 M CB -0.292 32.294 32.600 -0.023 0.000 1.395 141 M HN 0.467 nan 8.290 nan 0.000 0.435 142 R N -0.484 120.012 120.500 -0.007 0.000 2.057 142 R HA -0.030 4.310 4.340 0.000 0.000 0.229 142 R C 1.287 177.584 176.300 -0.005 0.000 1.136 142 R CA 0.971 57.069 56.100 -0.004 0.000 0.952 142 R CB -0.241 30.058 30.300 -0.001 0.000 0.848 142 R HN 0.271 nan 8.270 nan 0.000 0.430 143 L N 0.868 122.087 121.223 -0.006 0.000 2.749 143 L HA 0.064 4.404 4.340 0.000 0.000 0.245 143 L C 1.140 178.003 176.870 -0.011 0.000 1.156 143 L CA 1.518 56.354 54.840 -0.007 0.000 0.890 143 L CB -0.999 41.056 42.059 -0.007 0.000 1.036 143 L HN 0.647 nan 8.230 nan 0.000 0.441 144 G N -1.434 107.359 108.800 -0.012 0.000 2.348 144 G HA2 0.229 4.189 3.960 0.000 0.000 0.199 144 G HA3 0.229 4.189 3.960 0.000 0.000 0.199 144 G C -0.089 174.799 174.900 -0.021 0.000 1.235 144 G CA -0.307 44.782 45.100 -0.018 0.000 1.264 144 G HN 0.869 nan 8.290 nan 0.000 0.543 145 A N -1.266 121.533 122.820 -0.036 0.000 3.277 145 A HA 0.130 4.450 4.320 0.000 0.000 0.654 145 A C 0.804 178.372 177.584 -0.027 0.000 0.495 145 A CA 2.077 54.089 52.037 -0.041 0.000 0.233 145 A CB -1.109 17.884 19.000 -0.013 0.000 3.774 145 A HN 1.690 nan 8.150 nan 0.000 0.535 146 K N 0.085 120.475 120.400 -0.017 0.000 2.436 146 K HA 0.394 4.714 4.320 0.000 0.000 0.198 146 K C 0.805 177.540 176.600 0.224 0.000 1.174 146 K CA 0.801 57.141 56.287 0.089 0.000 0.951 146 K CB 1.191 33.714 32.500 0.038 0.000 1.040 146 K HN 1.578 nan 8.250 nan 0.000 0.536 147 G N 1.307 110.249 108.800 0.237 0.000 2.759 147 G HA2 0.570 4.530 3.960 0.000 0.000 0.297 147 G HA3 0.570 4.530 3.960 0.000 0.000 0.297 147 G C -1.956 173.025 174.900 0.136 0.000 1.434 147 G CA -0.431 44.786 45.100 0.195 0.000 0.980 147 G HN 0.053 nan 8.290 nan 0.000 0.531 148 I N 0.526 121.128 120.570 0.053 0.000 2.686 148 I HA 0.775 4.945 4.170 0.000 0.000 0.295 148 I C -1.470 174.646 176.117 -0.002 0.000 1.114 148 I CA -1.210 60.117 61.300 0.046 0.000 1.038 148 I CB 2.377 40.377 38.000 0.000 0.000 1.238 148 I HN 0.462 nan 8.210 nan 0.000 0.420 149 K N 7.149 127.600 120.400 0.085 0.000 2.705 149 K HA 0.444 4.764 4.320 0.000 0.000 0.238 149 K C -2.015 174.685 176.600 0.168 0.000 0.996 149 K CA -0.489 55.822 56.287 0.040 0.000 1.007 149 K CB 1.501 34.014 32.500 0.021 0.000 1.206 149 K HN 0.454 nan 8.250 nan 0.000 0.488 150 V N 3.015 122.945 119.914 0.026 0.000 2.546 150 V HA 0.300 4.420 4.120 0.000 0.000 0.284 150 V C -0.107 176.039 176.094 0.088 0.000 1.050 150 V CA -0.281 62.056 62.300 0.062 0.000 0.981 150 V CB 1.314 33.175 31.823 0.063 0.000 0.990 150 V HN 0.764 nan 8.190 nan 0.000 0.474 151 E N 3.495 123.776 120.200 0.134 0.000 2.302 151 E HA 0.484 4.834 4.350 0.000 0.000 0.263 151 E C -1.709 174.994 176.600 0.172 0.000 0.897 151 E CA -0.483 56.044 56.400 0.212 0.000 0.809 151 E CB 1.979 31.909 29.700 0.385 0.000 1.270 151 E HN 0.498 nan 8.360 nan 0.000 0.410 152 V N 3.605 123.637 119.914 0.197 0.000 2.439 152 V HA 0.244 4.364 4.120 0.000 0.000 0.282 152 V C 0.956 177.131 176.094 0.135 0.000 1.039 152 V CA -0.490 61.901 62.300 0.152 0.000 0.913 152 V CB 0.988 32.928 31.823 0.195 0.000 0.983 152 V HN 0.807 nan 8.190 nan 0.000 0.460 153 S N 4.638 120.389 115.700 0.084 0.000 2.587 153 S HA 0.381 4.851 4.470 0.000 0.000 0.252 153 S C 0.894 175.509 174.600 0.024 0.000 1.282 153 S CA 0.154 58.392 58.200 0.064 0.000 0.977 153 S CB 0.101 63.322 63.200 0.036 0.000 1.015 153 S HN 1.160 nan 8.310 nan 0.000 0.557 154 G N -1.288 107.515 108.800 0.004 0.000 2.583 154 G HA2 0.319 4.279 3.960 0.000 0.000 0.275 154 G HA3 0.319 4.279 3.960 0.000 0.000 0.275 154 G C 0.176 175.039 174.900 -0.061 0.000 1.342 154 G CA -0.469 44.612 45.100 -0.032 0.000 1.030 154 G HN 0.754 nan 8.290 nan 0.000 0.520 155 R N -2.220 118.227 120.500 -0.089 0.000 3.863 155 R HA -0.141 4.200 4.340 0.000 0.000 0.313 155 R C 0.543 176.752 176.300 -0.151 0.000 1.202 155 R CA 0.325 56.356 56.100 -0.116 0.000 0.852 155 R CB -2.040 28.221 30.300 -0.064 0.000 1.292 155 R HN 0.494 nan 8.270 nan 0.000 0.519 156 L N 0.667 121.759 121.223 -0.219 0.000 2.615 156 L HA -0.094 4.247 4.340 0.000 0.000 0.284 156 L C 1.734 178.380 176.870 -0.372 0.000 1.237 156 L CA 1.577 56.168 54.840 -0.414 0.000 0.905 156 L CB 0.148 41.800 42.059 -0.678 0.000 1.149 156 L HN 0.616 nan 8.230 nan 0.000 0.499 157 G N 2.845 111.481 108.800 -0.273 0.000 2.258 157 G HA2 -0.265 3.695 3.960 0.000 0.000 0.274 157 G HA3 -0.265 3.695 3.960 0.000 0.000 0.274 157 G C 0.984 175.851 174.900 -0.054 0.000 1.021 157 G CA 0.704 45.758 45.100 -0.077 0.000 0.798 157 G HN 1.486 nan 8.290 nan 0.000 0.507 158 G N -1.379 107.363 108.800 -0.097 0.000 2.233 158 G HA2 0.091 4.051 3.960 0.000 0.000 0.270 158 G HA3 0.091 4.051 3.960 0.000 0.000 0.270 158 G C 1.018 175.643 174.900 -0.458 0.000 1.011 158 G CA 1.228 46.071 45.100 -0.428 0.000 0.762 158 G HN 2.344 nan 8.290 nan 0.000 0.511 159 A N -0.579 122.086 122.820 -0.259 0.000 2.521 159 A HA 0.445 4.765 4.320 0.000 0.000 0.237 159 A C 1.458 178.914 177.584 -0.212 0.000 1.087 159 A CA 1.102 53.020 52.037 -0.198 0.000 0.777 159 A CB 0.266 19.174 19.000 -0.154 0.000 1.035 159 A HN 0.463 nan 8.150 nan 0.000 0.510 160 E N -0.216 119.893 120.200 -0.151 0.000 2.077 160 E HA -0.130 4.220 4.350 0.000 0.000 0.193 160 E C -0.200 176.335 176.600 -0.108 0.000 0.989 160 E CA 1.076 57.400 56.400 -0.127 0.000 0.800 160 E CB -0.172 29.478 29.700 -0.084 0.000 0.746 160 E HN 0.638 nan 8.360 nan 0.000 0.452 161 I N 1.321 121.834 120.570 -0.094 0.000 2.307 161 I HA 0.170 4.341 4.170 0.000 0.000 0.289 161 I C 0.121 176.185 176.117 -0.088 0.000 1.021 161 I CA -0.518 60.736 61.300 -0.077 0.000 1.224 161 I CB 1.534 39.498 38.000 -0.059 0.000 1.376 161 I HN -0.117 nan 8.210 nan 0.000 0.470 162 A N 7.084 129.855 122.820 -0.082 0.000 2.507 162 A HA 0.556 4.876 4.320 0.000 0.000 0.235 162 A C 0.294 177.836 177.584 -0.070 0.000 1.070 162 A CA 0.136 52.123 52.037 -0.082 0.000 0.768 162 A CB 0.152 19.117 19.000 -0.059 0.000 1.011 162 A HN 0.879 nan 8.150 nan 0.000 0.502 163 R N 0.090 120.543 120.500 -0.078 0.000 2.561 163 R HA 0.549 4.889 4.340 0.000 0.000 0.266 163 R C -1.124 175.154 176.300 -0.037 0.000 1.091 163 R CA -0.523 55.543 56.100 -0.056 0.000 0.927 163 R CB 0.510 30.768 30.300 -0.070 0.000 1.240 163 R HN 0.423 nan 8.270 nan 0.000 0.449 164 T N 1.555 116.120 114.554 0.018 0.000 2.910 164 T HA 0.247 4.597 4.350 0.000 0.000 0.293 164 T C -0.311 174.474 174.700 0.143 0.000 1.015 164 T CA -0.327 61.825 62.100 0.087 0.000 1.094 164 T CB 1.303 70.251 68.868 0.134 0.000 0.968 164 T HN 0.568 nan 8.240 nan 0.000 0.521 165 E N 0.451 120.787 120.200 0.228 0.000 2.232 165 E HA 0.468 4.818 4.350 0.000 0.000 0.264 165 E C -0.802 176.099 176.600 0.501 0.000 0.973 165 E CA -0.719 55.878 56.400 0.328 0.000 0.849 165 E CB 1.224 31.156 29.700 0.387 0.000 1.198 165 E HN 0.666 nan 8.360 nan 0.000 0.407 166 W N 1.604 123.011 121.300 0.179 0.000 2.411 166 W HA 0.336 4.996 4.660 0.000 0.000 0.635 166 W C -0.680 176.017 176.519 0.297 0.000 1.546 166 W CA -0.325 57.136 57.345 0.194 0.000 0.928 166 W CB 0.379 29.927 29.460 0.148 0.000 3.383 166 W HN 0.379 nan 8.180 nan 0.000 0.732 167 Y N 2.168 122.470 120.300 0.002 0.000 2.630 167 Y HA -0.060 4.490 4.550 0.000 0.000 0.022 167 Y C -0.527 175.211 175.900 -0.270 0.000 1.856 167 Y CA 0.090 58.141 58.100 -0.082 0.000 1.334 167 Y CB -0.652 37.816 38.460 0.013 0.000 1.991 167 Y HN 0.334 nan 8.280 nan 0.000 0.269 168 R N 4.571 124.822 120.500 -0.416 0.000 2.808 168 R HA 0.455 4.795 4.340 0.000 0.000 0.254 168 R C -1.705 174.407 176.300 -0.312 0.000 1.145 168 R CA -0.350 55.516 56.100 -0.390 0.000 1.066 168 R CB 1.500 31.554 30.300 -0.410 0.000 1.268 168 R HN 0.772 nan 8.270 nan 0.000 0.447 169 E N 1.159 121.192 120.200 -0.279 0.000 2.263 169 E HA 0.672 5.022 4.350 0.000 0.000 0.264 169 E C -0.655 175.892 176.600 -0.089 0.000 0.923 169 E CA -0.347 55.944 56.400 -0.180 0.000 0.802 169 E CB 1.767 31.347 29.700 -0.200 0.000 1.228 169 E HN 0.914 nan 8.360 nan 0.000 0.417 170 G N 1.926 110.697 108.800 -0.048 0.000 2.850 170 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 170 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 170 G C -0.481 174.414 174.900 -0.008 0.000 1.164 170 G CA -0.412 44.689 45.100 0.003 0.000 0.826 170 G HN 0.602 nan 8.290 nan 0.000 0.586 171 R N -0.053 120.438 120.500 -0.014 0.000 2.504 171 R HA 0.277 4.618 4.340 0.000 0.000 0.291 171 R C -0.136 176.047 176.300 -0.195 0.000 0.974 171 R CA -0.146 55.888 56.100 -0.110 0.000 1.077 171 R CB 0.492 30.705 30.300 -0.145 0.000 0.926 171 R HN 0.592 nan 8.270 nan 0.000 0.407 172 V N 5.022 124.806 119.914 -0.215 0.000 2.260 172 V HA 0.190 4.310 4.120 0.000 0.000 0.263 172 V C -1.809 174.119 176.094 -0.276 0.000 1.036 172 V CA -1.473 60.695 62.300 -0.221 0.000 0.874 172 V CB 1.055 32.795 31.823 -0.138 0.000 1.116 172 V HN 0.852 nan 8.190 nan 0.000 0.454 173 P HA 0.218 nan 4.420 nan 0.000 0.260 173 P C 0.665 177.875 177.300 -0.151 0.000 1.651 173 P CA -0.146 62.789 63.100 -0.274 0.000 1.139 173 P CB 1.099 32.578 31.700 -0.369 0.000 1.756 174 L N 1.541 122.694 121.223 -0.116 0.000 2.362 174 L HA -0.125 4.215 4.340 0.000 0.000 0.219 174 L C 2.248 179.057 176.870 -0.102 0.000 1.134 174 L CA 1.483 56.249 54.840 -0.124 0.000 0.807 174 L CB -0.972 40.935 42.059 -0.252 0.000 0.927 174 L HN 0.340 nan 8.230 nan 0.000 0.447 175 H N -1.245 117.759 119.070 -0.109 0.000 2.343 175 H HA 0.025 4.581 4.556 0.000 0.000 0.303 175 H C 0.749 176.044 175.328 -0.054 0.000 1.068 175 H CA 0.843 56.846 56.048 -0.076 0.000 1.359 175 H CB -0.250 29.467 29.762 -0.076 0.000 1.402 175 H HN 0.072 nan 8.280 nan 0.000 0.515 176 T N 3.273 117.867 114.554 0.066 0.000 2.708 176 T HA -0.045 4.305 4.350 0.000 0.000 0.257 176 T C 1.530 176.251 174.700 0.035 0.000 1.002 176 T CA -0.001 62.118 62.100 0.032 0.000 1.269 176 T CB -0.370 68.497 68.868 -0.002 0.000 0.966 176 T HN 0.214 nan 8.240 nan 0.000 0.534 177 L N 2.275 123.514 121.223 0.028 0.000 1.976 177 L HA -0.145 4.195 4.340 0.000 0.000 0.223 177 L C 2.217 179.112 176.870 0.042 0.000 1.081 177 L CA 1.346 56.198 54.840 0.021 0.000 0.784 177 L CB -0.456 41.610 42.059 0.011 0.000 0.896 177 L HN 0.499 nan 8.230 nan 0.000 0.438 178 R N 0.728 121.257 120.500 0.047 0.000 3.152 178 R HA 0.116 4.456 4.340 0.000 0.000 0.209 178 R C 0.164 176.533 176.300 0.115 0.000 1.649 178 R CA 0.660 56.798 56.100 0.063 0.000 1.185 178 R CB -0.011 30.319 30.300 0.051 0.000 1.258 178 R HN 0.417 nan 8.270 nan 0.000 0.656 179 A N 2.527 125.440 122.820 0.155 0.000 2.591 179 A HA 0.050 4.370 4.320 0.000 0.000 0.204 179 A C -0.149 177.622 177.584 0.311 0.000 1.410 179 A CA 0.129 52.368 52.037 0.336 0.000 1.065 179 A CB 0.296 19.468 19.000 0.287 0.000 1.362 179 A HN 0.762 nan 8.150 nan 0.000 0.566 180 D N 0.348 120.838 120.400 0.150 0.000 4.075 180 D HA -0.167 4.473 4.640 0.000 0.000 0.228 180 D C -1.285 175.093 176.300 0.130 0.000 1.057 180 D CA 0.882 54.931 54.000 0.082 0.000 1.199 180 D CB -0.640 40.157 40.800 -0.006 0.000 0.777 180 D HN 0.244 nan 8.370 nan 0.000 0.388 181 I N 3.607 124.273 120.570 0.159 0.000 2.439 181 I HA 0.175 4.345 4.170 0.000 0.000 0.283 181 I C 0.200 176.428 176.117 0.184 0.000 1.023 181 I CA -0.748 60.680 61.300 0.214 0.000 1.100 181 I CB 1.639 39.808 38.000 0.282 0.000 1.238 181 I HN 0.063 nan 8.210 nan 0.000 0.445 182 D N 5.516 125.997 120.400 0.135 0.000 2.383 182 D HA 0.008 4.648 4.640 0.000 0.000 0.245 182 D C -1.119 175.249 176.300 0.113 0.000 1.263 182 D CA 0.281 54.333 54.000 0.087 0.000 0.936 182 D CB 0.075 40.891 40.800 0.026 0.000 1.053 182 D HN 0.347 nan 8.370 nan 0.000 0.507 183 Y N 3.370 123.660 120.300 -0.016 0.000 2.387 183 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 183 Y C -0.575 175.240 175.900 -0.143 0.000 1.067 183 Y CA -0.738 57.276 58.100 -0.142 0.000 1.114 183 Y CB 1.010 39.431 38.460 -0.065 0.000 1.208 183 Y HN 0.414 nan 8.280 nan 0.000 0.458 184 N N 1.126 119.169 118.700 -1.095 0.000 3.348 184 N HA 0.488 5.228 4.740 0.000 0.000 0.233 184 N C -1.828 173.171 175.510 -0.852 0.000 1.440 184 N CA -0.486 52.054 53.050 -0.851 0.000 0.887 184 N CB 1.750 40.013 38.487 -0.375 0.000 1.410 184 N HN 0.746 nan 8.380 nan 0.000 0.502 185 T N -1.637 112.595 114.554 -0.536 0.000 2.838 185 T HA 0.833 5.183 4.350 0.000 0.000 0.292 185 T C -1.181 173.396 174.700 -0.205 0.000 1.113 185 T CA -0.648 61.230 62.100 -0.371 0.000 1.008 185 T CB 1.427 70.103 68.868 -0.319 0.000 1.259 185 T HN 0.566 nan 8.240 nan 0.000 0.520 186 S N -0.649 114.961 115.700 -0.149 0.000 2.535 186 S HA 0.547 5.017 4.470 0.000 0.000 0.272 186 S C -1.512 173.035 174.600 -0.090 0.000 1.149 186 S CA -1.043 57.100 58.200 -0.095 0.000 0.888 186 S CB 1.641 64.793 63.200 -0.080 0.000 1.110 186 S HN 0.841 nan 8.310 nan 0.000 0.463 187 E N 0.998 121.145 120.200 -0.089 0.000 2.197 187 E HA 0.597 4.947 4.350 0.000 0.000 0.281 187 E C -0.707 175.754 176.600 -0.231 0.000 0.995 187 E CA -0.884 55.408 56.400 -0.181 0.000 0.808 187 E CB 1.879 31.444 29.700 -0.224 0.000 1.093 187 E HN 0.808 nan 8.360 nan 0.000 0.394 188 A N 4.471 127.142 122.820 -0.248 0.000 2.328 188 A HA 0.245 4.565 4.320 0.000 0.000 0.318 188 A C -0.709 176.758 177.584 -0.194 0.000 1.347 188 A CA -0.719 51.227 52.037 -0.152 0.000 0.842 188 A CB 0.217 19.188 19.000 -0.048 0.000 1.148 188 A HN 0.610 nan 8.150 nan 0.000 0.499 189 H N 3.105 122.185 119.070 0.017 0.000 3.109 189 H HA 0.154 4.710 4.556 0.000 0.000 0.266 189 H C 0.307 175.640 175.328 0.009 0.000 1.334 189 H CA 0.184 56.243 56.048 0.019 0.000 1.456 189 H CB -0.014 29.754 29.762 0.009 0.000 1.587 189 H HN 0.596 nan 8.280 nan 0.000 0.500 190 T N 0.903 115.511 114.554 0.091 0.000 2.732 190 T HA -0.043 4.307 4.350 0.000 0.000 0.287 190 T C 2.008 176.678 174.700 -0.049 0.000 0.993 190 T CA 0.014 62.132 62.100 0.028 0.000 0.966 190 T CB 0.722 69.639 68.868 0.082 0.000 1.047 190 T HN 0.666 nan 8.240 nan 0.000 0.527 191 T N -1.163 113.227 114.554 -0.273 0.000 2.918 191 T HA -0.188 4.162 4.350 0.000 0.000 0.271 191 T C 0.269 174.803 174.700 -0.277 0.000 1.104 191 T CA 1.096 62.972 62.100 -0.373 0.000 1.114 191 T CB -0.675 67.826 68.868 -0.612 0.000 0.855 191 T HN 0.695 nan 8.240 nan 0.000 0.518 192 Y N -0.472 119.842 120.300 0.023 0.000 2.520 192 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 192 Y C 0.468 176.379 175.900 0.018 0.000 1.113 192 Y CA -2.037 56.074 58.100 0.018 0.000 1.255 192 Y CB 0.187 38.652 38.460 0.008 0.000 1.099 192 Y HN 0.447 nan 8.280 nan 0.000 0.628 193 G N -0.158 108.768 108.800 0.209 0.000 2.483 193 G HA2 0.145 4.105 3.960 0.000 0.000 0.521 193 G HA3 0.145 4.105 3.960 0.000 0.000 0.521 193 G C -1.671 173.299 174.900 0.115 0.000 1.278 193 G CA -0.561 44.625 45.100 0.144 0.000 0.965 193 G HN 0.575 nan 8.290 nan 0.000 0.504 194 V N 0.009 119.952 119.914 0.049 0.000 2.994 194 V HA 0.818 4.938 4.120 0.000 0.000 0.318 194 V C 0.496 176.558 176.094 -0.054 0.000 1.085 194 V CA -0.720 61.538 62.300 -0.071 0.000 0.998 194 V CB 1.872 33.605 31.823 -0.151 0.000 1.063 194 V HN 0.798 nan 8.190 nan 0.000 0.447 195 I N 1.824 122.337 120.570 -0.096 0.000 2.560 195 I HA 0.398 4.568 4.170 0.000 0.000 0.278 195 I C 0.628 176.711 176.117 -0.057 0.000 1.089 195 I CA -0.270 61.003 61.300 -0.045 0.000 1.086 195 I CB 1.453 39.449 38.000 -0.008 0.000 1.202 195 I HN 0.761 nan 8.210 nan 0.000 0.471 196 G N 4.503 113.277 108.800 -0.045 0.000 2.544 196 G HA2 0.492 4.452 3.960 0.000 0.000 0.242 196 G HA3 0.492 4.452 3.960 0.000 0.000 0.242 196 G C -0.533 174.354 174.900 -0.022 0.000 1.247 196 G CA -0.030 45.044 45.100 -0.043 0.000 0.840 196 G HN 0.318 nan 8.290 nan 0.000 0.578 197 V N 1.705 121.587 119.914 -0.054 0.000 2.711 197 V HA 0.353 4.473 4.120 0.000 0.000 0.304 197 V C -0.587 175.410 176.094 -0.162 0.000 1.097 197 V CA -0.944 61.321 62.300 -0.058 0.000 0.906 197 V CB 2.056 33.852 31.823 -0.045 0.000 1.015 197 V HN 0.824 nan 8.190 nan 0.000 0.427 198 K N 3.799 124.074 120.400 -0.208 0.000 2.307 198 K HA 0.732 5.052 4.320 0.000 0.000 0.263 198 K C -0.644 175.551 176.600 -0.675 0.000 0.973 198 K CA -0.726 55.249 56.287 -0.520 0.000 0.846 198 K CB 2.360 34.535 32.500 -0.541 0.000 1.100 198 K HN 0.577 nan 8.250 nan 0.000 0.438 199 V N -0.593 118.936 119.914 -0.642 0.000 2.472 199 V HA 0.552 4.672 4.120 0.000 0.000 0.290 199 V C -0.817 175.041 176.094 -0.393 0.000 1.037 199 V CA -0.751 61.320 62.300 -0.381 0.000 0.908 199 V CB 0.724 32.417 31.823 -0.217 0.000 0.985 199 V HN 0.686 nan 8.190 nan 0.000 0.454 200 W N 4.662 126.009 121.300 0.077 0.000 2.600 200 W HA 0.724 5.384 4.660 0.000 0.000 0.325 200 W C -0.950 175.601 176.519 0.054 0.000 1.034 200 W CA -0.960 56.446 57.345 0.101 0.000 1.226 200 W CB 2.185 31.672 29.460 0.044 0.000 1.379 200 W HN 0.564 nan 8.180 nan 0.000 0.466 201 I N 4.255 124.987 120.570 0.270 0.000 2.497 201 I HA 0.126 4.296 4.170 0.000 0.000 0.284 201 I C -0.759 175.484 176.117 0.211 0.000 1.060 201 I CA -0.811 60.597 61.300 0.180 0.000 1.071 201 I CB 1.584 39.634 38.000 0.083 0.000 1.216 201 I HN 0.116 nan 8.210 nan 0.000 0.442 202 F N 7.782 127.770 119.950 0.062 0.000 2.462 202 F HA 0.348 4.875 4.527 0.000 0.000 0.354 202 F C 1.090 176.904 175.800 0.024 0.000 1.192 202 F CA -0.297 57.728 58.000 0.041 0.000 1.173 202 F CB 0.317 39.330 39.000 0.023 0.000 1.402 202 F HN 0.388 nan 8.300 nan 0.000 0.595 203 K N 3.406 123.600 120.400 -0.342 0.000 1.984 203 K HA 0.186 4.506 4.320 0.000 0.000 0.209 203 K C 0.915 177.138 176.600 -0.628 0.000 1.046 203 K CA 1.003 57.071 56.287 -0.364 0.000 0.934 203 K CB -0.206 32.181 32.500 -0.189 0.000 0.717 203 K HN 0.673 nan 8.250 nan 0.000 0.438 204 G N -0.215 108.130 108.800 -0.758 0.000 2.742 204 G HA2 0.124 4.084 3.960 0.000 0.000 0.296 204 G HA3 0.124 4.084 3.960 0.000 0.000 0.296 204 G C -0.373 174.282 174.900 -0.407 0.000 1.436 204 G CA -0.596 44.120 45.100 -0.640 0.000 0.928 204 G HN -0.125 nan 8.290 nan 0.000 0.520 205 E N 0.099 120.250 120.200 -0.082 0.000 1.983 205 E HA -0.130 4.220 4.350 0.000 0.000 0.208 205 E C 1.589 178.262 176.600 0.121 0.000 1.006 205 E CA 0.564 57.114 56.400 0.250 0.000 0.872 205 E CB -0.001 29.839 29.700 0.233 0.000 0.806 205 E HN 0.376 nan 8.360 nan 0.000 0.510 206 I N 0.000 120.609 120.570 0.065 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.325 61.300 0.041 0.000 1.566 206 I CB 0.000 38.015 38.000 0.024 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494