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 2cjm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTXGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 E N 1.059 121.236 120.200 -0.037 0.000 2.130 2 E HA -0.223 4.128 4.350 0.002 0.000 0.196 2 E C 0.518 177.053 176.600 -0.109 0.000 0.998 2 E CA 1.738 58.103 56.400 -0.058 0.000 0.806 2 E CB 0.020 29.688 29.700 -0.054 0.000 0.738 2 E HN 0.633 nan 8.360 nan 0.000 0.459 3 N N -0.161 118.420 118.700 -0.197 0.000 2.520 3 N HA -0.089 4.653 4.740 0.002 0.000 0.185 3 N C -0.165 175.015 175.510 -0.550 0.000 1.068 3 N CA 0.631 53.439 53.050 -0.404 0.000 0.911 3 N CB -0.094 38.046 38.487 -0.579 0.000 0.961 3 N HN 0.035 nan 8.380 nan 0.000 0.446 4 F N 0.874 120.762 119.950 -0.103 0.000 2.436 4 F HA 0.316 4.845 4.527 0.003 0.000 0.340 4 F C 0.520 176.255 175.800 -0.108 0.000 1.113 4 F CA -1.029 56.906 58.000 -0.107 0.000 1.022 4 F CB 1.486 40.404 39.000 -0.137 0.000 1.128 4 F HN -0.249 nan 8.300 nan 0.000 0.466 5 Q N 3.938 123.803 119.800 0.108 0.000 2.348 5 Q HA 0.288 4.630 4.340 0.002 0.000 0.265 5 Q C -0.981 175.039 176.000 0.034 0.000 0.998 5 Q CA -0.808 55.015 55.803 0.032 0.000 0.831 5 Q CB 0.836 29.574 28.738 0.000 0.000 1.251 5 Q HN 0.248 nan 8.270 nan 0.000 0.456 6 K N 3.129 123.523 120.400 -0.011 0.000 2.451 6 K HA 0.080 4.402 4.320 0.002 0.000 0.280 6 K C 0.100 176.721 176.600 0.036 0.000 1.020 6 K CA 0.067 56.353 56.287 -0.002 0.000 1.008 6 K CB 1.043 33.500 32.500 -0.072 0.000 0.917 6 K HN 0.509 nan 8.250 nan 0.000 0.478 7 V N 1.624 121.572 119.914 0.058 0.000 2.743 7 V HA -0.035 4.086 4.120 0.002 0.000 0.237 7 V C 0.428 176.553 176.094 0.052 0.000 1.113 7 V CA 0.997 63.311 62.300 0.024 0.000 1.141 7 V CB 0.096 31.898 31.823 -0.035 0.000 0.873 7 V HN 0.899 nan 8.190 nan 0.000 0.486 8 E N -0.547 119.708 120.200 0.091 0.000 2.407 8 E HA 0.360 4.712 4.350 0.002 0.000 0.279 8 E C -1.109 175.562 176.600 0.117 0.000 1.012 8 E CA -0.903 55.553 56.400 0.094 0.000 0.800 8 E CB 1.956 31.683 29.700 0.045 0.000 1.276 8 E HN 0.021 nan 8.360 nan 0.000 0.452 9 K N 2.067 122.490 120.400 0.039 0.000 2.297 9 K HA 0.238 4.559 4.320 0.002 0.000 0.286 9 K C -0.193 176.341 176.600 -0.109 0.000 1.053 9 K CA -0.194 55.991 56.287 -0.170 0.000 0.940 9 K CB 0.706 33.080 32.500 -0.210 0.000 1.019 9 K HN 0.747 nan 8.250 nan 0.000 0.475 10 I N 2.879 123.372 120.570 -0.128 0.000 4.009 10 I HA 0.233 4.405 4.170 0.002 0.000 0.331 10 I C -0.007 176.068 176.117 -0.070 0.000 1.462 10 I CA 0.016 61.293 61.300 -0.038 0.000 1.117 10 I CB 0.429 38.467 38.000 0.063 0.000 1.091 10 I HN 0.828 nan 8.210 nan 0.000 0.410 11 G N 1.038 109.760 108.800 -0.130 0.000 2.316 11 G HA2 0.221 4.183 3.960 0.002 0.000 0.296 11 G HA3 0.221 4.183 3.960 0.002 0.000 0.296 11 G C -1.938 172.879 174.900 -0.139 0.000 1.399 11 G CA -0.488 44.544 45.100 -0.114 0.000 0.833 11 G HN 0.016 nan 8.290 nan 0.000 0.565 12 E N -0.712 119.430 120.200 -0.096 0.000 2.354 12 E HA 0.590 4.942 4.350 0.002 0.000 0.283 12 E C -0.424 176.141 176.600 -0.058 0.000 0.938 12 E CA -0.164 56.189 56.400 -0.079 0.000 0.777 12 E CB 1.851 31.510 29.700 -0.068 0.000 1.222 12 E HN 1.176 nan 8.360 nan 0.000 0.423 13 G N 1.121 109.893 108.800 -0.046 0.000 3.176 13 G HA2 0.559 4.520 3.960 0.002 0.000 0.272 13 G HA3 0.559 4.520 3.960 0.002 0.000 0.272 13 G C -0.215 174.667 174.900 -0.029 0.000 1.349 13 G CA -0.262 44.815 45.100 -0.037 0.000 0.953 13 G HN 0.481 nan 8.290 nan 0.000 0.559 17 V N -0.366 119.556 119.914 0.013 0.000 2.785 17 V HA 0.579 4.701 4.120 0.002 0.000 0.300 17 V C 0.404 176.446 176.094 -0.086 0.000 1.062 17 V CA -0.596 61.659 62.300 -0.074 0.000 1.029 17 V CB 1.441 33.195 31.823 -0.116 0.000 1.024 17 V HN 0.628 nan 8.190 nan 0.000 0.477 18 V N 3.166 122.943 119.914 -0.228 0.000 2.435 18 V HA 0.494 4.616 4.120 0.002 0.000 0.290 18 V C -0.983 174.883 176.094 -0.380 0.000 1.030 18 V CA -0.651 61.558 62.300 -0.152 0.000 0.881 18 V CB 1.116 32.894 31.823 -0.076 0.000 0.983 18 V HN 0.719 nan 8.190 nan 0.000 0.445 19 Y N 2.089 122.431 120.300 0.070 0.000 2.446 19 Y HA 0.497 5.048 4.550 0.002 0.000 0.345 19 Y C 0.220 176.165 175.900 0.076 0.000 0.984 19 Y CA -0.844 57.292 58.100 0.060 0.000 1.058 19 Y CB 1.983 40.470 38.460 0.044 0.000 1.220 19 Y HN 0.521 nan 8.280 nan 0.000 0.455 20 K N 2.247 122.767 120.400 0.201 0.000 2.276 20 K HA 0.780 5.102 4.320 0.002 0.000 0.283 20 K C -0.983 175.653 176.600 0.061 0.000 1.044 20 K CA -0.127 56.210 56.287 0.083 0.000 0.944 20 K CB 0.452 32.908 32.500 -0.074 0.000 1.012 20 K HN 0.811 nan 8.250 nan 0.000 0.472 21 A N 4.103 126.934 122.820 0.019 0.000 2.569 21 A HA 0.625 4.947 4.320 0.002 0.000 0.290 21 A C -1.424 176.200 177.584 0.066 0.000 1.136 21 A CA -0.894 51.174 52.037 0.052 0.000 0.710 21 A CB 1.612 20.644 19.000 0.052 0.000 1.303 21 A HN 0.776 nan 8.150 nan 0.000 0.413 22 R N 1.068 121.643 120.500 0.126 0.000 2.628 22 R HA 0.288 4.629 4.340 0.002 0.000 0.288 22 R C -1.281 175.100 176.300 0.134 0.000 0.980 22 R CA -0.711 55.449 56.100 0.101 0.000 0.891 22 R CB 1.322 31.623 30.300 0.002 0.000 1.188 22 R HN 0.838 nan 8.270 nan 0.000 0.450 23 N N 3.440 122.177 118.700 0.062 0.000 2.420 23 N HA 0.011 4.752 4.740 0.002 0.000 0.262 23 N C 0.289 175.691 175.510 -0.181 0.000 1.144 23 N CA 0.366 53.278 53.050 -0.230 0.000 0.952 23 N CB 1.090 39.456 38.487 -0.202 0.000 1.081 23 N HN 0.579 nan 8.380 nan 0.000 0.480 24 K N 3.182 123.446 120.400 -0.228 0.000 2.155 24 K HA -0.023 4.299 4.320 0.002 0.000 0.203 24 K C 1.501 178.023 176.600 -0.129 0.000 1.052 24 K CA 0.866 57.068 56.287 -0.142 0.000 0.948 24 K CB 0.285 32.703 32.500 -0.136 0.000 0.728 24 K HN 0.524 nan 8.250 nan 0.000 0.448 25 L N 0.406 121.529 121.223 -0.167 0.000 2.127 25 L HA -0.087 4.254 4.340 0.002 0.000 0.203 25 L C 2.529 179.342 176.870 -0.095 0.000 1.080 25 L CA 1.397 56.162 54.840 -0.125 0.000 0.768 25 L CB -0.372 41.606 42.059 -0.136 0.000 0.924 25 L HN 0.260 nan 8.230 nan 0.000 0.444 26 T N -4.650 109.844 114.554 -0.100 0.000 3.014 26 T HA 0.242 4.594 4.350 0.002 0.000 0.250 26 T C 1.500 176.176 174.700 -0.040 0.000 1.060 26 T CA 0.507 62.571 62.100 -0.060 0.000 1.040 26 T CB 0.735 69.573 68.868 -0.050 0.000 0.971 26 T HN 0.403 nan 8.240 nan 0.000 0.497 27 G N 1.531 110.303 108.800 -0.046 0.000 2.179 27 G HA2 -0.288 3.674 3.960 0.002 0.000 0.260 27 G HA3 -0.288 3.674 3.960 0.002 0.000 0.260 27 G C -0.139 174.756 174.900 -0.009 0.000 0.977 27 G CA 0.288 45.370 45.100 -0.029 0.000 0.641 27 G HN 0.885 nan 8.290 nan 0.000 0.533 28 E N 0.602 120.807 120.200 0.008 0.000 2.366 28 E HA 0.377 4.728 4.350 0.002 0.000 0.266 28 E C 0.333 176.971 176.600 0.064 0.000 1.015 28 E CA -0.407 56.020 56.400 0.045 0.000 0.906 28 E CB 0.623 30.365 29.700 0.070 0.000 0.979 28 E HN 0.173 nan 8.360 nan 0.000 0.443 29 V N 6.103 126.040 119.914 0.038 0.000 2.432 29 V HA 0.250 4.372 4.120 0.002 0.000 0.275 29 V C 0.384 176.534 176.094 0.094 0.000 1.043 29 V CA -0.390 61.901 62.300 -0.014 0.000 0.925 29 V CB 0.758 32.472 31.823 -0.181 0.000 0.985 29 V HN 0.564 nan 8.190 nan 0.000 0.466 30 V N 2.127 122.108 119.914 0.111 0.000 3.126 30 V HA 1.028 5.149 4.120 0.002 0.000 0.314 30 V C -0.040 176.202 176.094 0.245 0.000 1.138 30 V CA -1.012 61.402 62.300 0.189 0.000 1.034 30 V CB 2.060 33.953 31.823 0.116 0.000 1.075 30 V HN 1.008 nan 8.190 nan 0.000 0.442 31 A N 2.686 125.685 122.820 0.298 0.000 2.260 31 A HA 0.803 5.124 4.320 0.002 0.000 0.314 31 A C -0.483 177.238 177.584 0.227 0.000 1.257 31 A CA -0.644 51.563 52.037 0.283 0.000 0.871 31 A CB 0.245 19.390 19.000 0.243 0.000 1.166 31 A HN 0.937 nan 8.150 nan 0.000 0.522 32 L N 2.431 123.761 121.223 0.177 0.000 2.265 32 L HA 0.405 4.746 4.340 0.002 0.000 0.288 32 L C 0.372 177.411 176.870 0.282 0.000 1.058 32 L CA -0.373 54.566 54.840 0.164 0.000 0.809 32 L CB 1.232 43.346 42.059 0.093 0.000 1.179 32 L HN 0.741 nan 8.230 nan 0.000 0.429 33 K N 4.396 124.967 120.400 0.284 0.000 2.281 33 K HA 0.230 4.551 4.320 0.002 0.000 0.272 33 K C -0.494 176.204 176.600 0.163 0.000 1.048 33 K CA -0.626 55.805 56.287 0.241 0.000 0.898 33 K CB 0.860 33.553 32.500 0.320 0.000 1.128 33 K HN 0.293 nan 8.250 nan 0.000 0.460 34 K N 6.497 126.977 120.400 0.134 0.000 2.248 34 K HA 0.248 4.569 4.320 0.002 0.000 0.281 34 K C -0.788 175.754 176.600 -0.097 0.000 1.054 34 K CA -0.402 55.852 56.287 -0.054 0.000 0.903 34 K CB 0.585 33.097 32.500 0.021 0.000 1.077 34 K HN 0.679 nan 8.250 nan 0.000 0.474 35 I N 6.286 126.745 120.570 -0.184 0.000 2.382 35 I HA 0.274 4.445 4.170 0.002 0.000 0.286 35 I C 0.431 176.459 176.117 -0.148 0.000 1.002 35 I CA -0.863 60.365 61.300 -0.120 0.000 1.135 35 I CB 1.312 39.262 38.000 -0.083 0.000 1.288 35 I HN 0.404 nan 8.210 nan 0.000 0.448 36 R N 6.525 126.965 120.500 -0.100 0.000 2.491 36 R HA 0.449 4.790 4.340 0.002 0.000 0.283 36 R C -0.684 175.579 176.300 -0.061 0.000 1.072 36 R CA -0.490 55.559 56.100 -0.084 0.000 1.048 36 R CB 0.739 31.008 30.300 -0.051 0.000 0.983 36 R HN 0.510 nan 8.270 nan 0.000 0.450 37 L N 2.735 123.926 121.223 -0.055 0.000 2.312 37 L HA 0.188 4.529 4.340 0.002 0.000 0.281 37 L C 0.154 177.013 176.870 -0.018 0.000 1.070 37 L CA -0.616 54.206 54.840 -0.031 0.000 0.805 37 L CB 1.055 43.100 42.059 -0.023 0.000 1.174 37 L HN 0.398 nan 8.230 nan 0.000 0.434 38 D N 1.958 122.352 120.400 -0.011 0.000 2.688 38 D HA 0.016 4.657 4.640 0.002 0.000 0.228 38 D C 1.285 177.585 176.300 -0.000 0.000 1.116 38 D CA 0.104 54.101 54.000 -0.005 0.000 1.023 38 D CB 0.598 41.396 40.800 -0.003 0.000 1.100 38 D HN 0.545 nan 8.370 nan 0.000 0.487 39 T N 0.653 115.207 114.554 0.000 0.000 2.822 39 T HA -0.195 4.157 4.350 0.002 0.000 0.270 39 T C 1.301 176.004 174.700 0.006 0.000 1.064 39 T CA 1.430 63.533 62.100 0.005 0.000 1.131 39 T CB 0.237 69.108 68.868 0.006 0.000 0.858 39 T HN 0.251 nan 8.240 nan 0.000 0.483 40 E N -0.684 119.518 120.200 0.004 0.000 2.490 40 E HA 0.123 4.474 4.350 0.002 0.000 0.209 40 E C 2.054 178.656 176.600 0.004 0.000 0.971 40 E CA 0.442 56.845 56.400 0.005 0.000 0.988 40 E CB 0.526 30.229 29.700 0.005 0.000 1.029 40 E HN 0.625 nan 8.360 nan 0.000 0.496 41 T N -2.228 112.328 114.554 0.004 0.000 3.397 41 T HA 0.157 4.509 4.350 0.002 0.000 0.233 41 T C 1.285 175.987 174.700 0.004 0.000 0.969 41 T CA -0.096 62.006 62.100 0.004 0.000 1.316 41 T CB -0.053 68.817 68.868 0.003 0.000 1.175 41 T HN -0.202 nan 8.240 nan 0.000 0.381 42 E N 1.290 121.492 120.200 0.003 0.000 2.498 42 E HA 0.402 4.753 4.350 0.002 0.000 0.203 42 E C 1.341 177.944 176.600 0.005 0.000 1.013 42 E CA 0.608 57.011 56.400 0.004 0.000 0.927 42 E CB 0.631 30.333 29.700 0.003 0.000 1.012 42 E HN 0.799 nan 8.360 nan 0.000 0.482 43 G N 1.012 109.815 108.800 0.005 0.000 2.528 43 G HA2 -0.326 3.636 3.960 0.002 0.000 0.262 43 G HA3 -0.326 3.636 3.960 0.002 0.000 0.262 43 G C 0.012 174.914 174.900 0.003 0.000 1.200 43 G CA -0.108 44.996 45.100 0.007 0.000 0.951 43 G HN 0.088 nan 8.290 nan 0.000 0.566 44 V N 3.243 123.161 119.914 0.007 0.000 2.470 44 V HA 0.382 4.504 4.120 0.002 0.000 0.276 44 V C -1.385 174.710 176.094 0.003 0.000 1.040 44 V CA -0.412 61.890 62.300 0.003 0.000 1.008 44 V CB 0.907 32.738 31.823 0.012 0.000 0.990 44 V HN 0.592 nan 8.190 nan 0.000 0.477 45 P HA 0.040 nan 4.420 nan 0.000 0.264 45 P C 1.019 178.322 177.300 0.005 0.000 1.193 45 P CA 0.220 63.319 63.100 -0.001 0.000 0.763 45 P CB 0.673 32.370 31.700 -0.006 0.000 0.810 46 S N 1.445 117.150 115.700 0.008 0.000 2.400 46 S HA -0.204 4.267 4.470 0.002 0.000 0.232 46 S C 1.927 176.535 174.600 0.015 0.000 1.025 46 S CA 1.946 60.153 58.200 0.012 0.000 0.993 46 S CB -1.267 61.941 63.200 0.013 0.000 0.808 46 S HN 0.513 nan 8.310 nan 0.000 0.478 47 T N 0.815 115.376 114.554 0.012 0.000 2.867 47 T HA 0.151 4.502 4.350 0.002 0.000 0.268 47 T C 1.802 176.517 174.700 0.024 0.000 1.057 47 T CA 1.413 63.522 62.100 0.015 0.000 1.136 47 T CB -0.743 68.130 68.868 0.007 0.000 0.874 47 T HN 0.626 nan 8.240 nan 0.000 0.466 48 A N 0.533 123.364 122.820 0.018 0.000 1.935 48 A HA 0.214 4.536 4.320 0.002 0.000 0.214 48 A C 2.217 179.812 177.584 0.019 0.000 1.178 48 A CA 0.787 52.836 52.037 0.020 0.000 0.640 48 A CB -0.570 18.430 19.000 0.000 0.000 0.825 48 A HN 0.582 nan 8.150 nan 0.000 0.447 49 I N -0.487 120.093 120.570 0.016 0.000 2.118 49 I HA -0.339 3.833 4.170 0.002 0.000 0.241 49 I C 2.820 178.951 176.117 0.025 0.000 1.070 49 I CA 1.718 63.029 61.300 0.019 0.000 1.327 49 I CB -0.304 37.708 38.000 0.019 0.000 1.034 49 I HN 0.289 nan 8.210 nan 0.000 0.405 50 R N 0.267 120.784 120.500 0.029 0.000 2.070 50 R HA -0.237 4.104 4.340 0.002 0.000 0.233 50 R C 2.303 178.637 176.300 0.057 0.000 1.137 50 R CA 1.953 58.076 56.100 0.039 0.000 0.945 50 R CB -0.419 29.904 30.300 0.039 0.000 0.845 50 R HN 0.435 nan 8.270 nan 0.000 0.430 51 E N 0.886 121.128 120.200 0.070 0.000 2.058 51 E HA -0.228 4.124 4.350 0.002 0.000 0.194 51 E C 1.873 178.517 176.600 0.073 0.000 0.997 51 E CA 1.523 57.989 56.400 0.111 0.000 0.801 51 E CB -0.091 29.689 29.700 0.133 0.000 0.746 51 E HN 0.282 nan 8.360 nan 0.000 0.450 52 I N 1.205 121.797 120.570 0.037 0.000 2.113 52 I HA -0.290 3.882 4.170 0.002 0.000 0.238 52 I C 2.835 178.945 176.117 -0.013 0.000 1.070 52 I CA 1.485 62.781 61.300 -0.006 0.000 1.332 52 I CB -0.531 37.456 38.000 -0.022 0.000 1.044 52 I HN 0.224 nan 8.210 nan 0.000 0.402 53 S N 1.276 116.978 115.700 0.003 0.000 2.400 53 S HA -0.144 4.327 4.470 0.002 0.000 0.232 53 S C 1.958 176.556 174.600 -0.003 0.000 1.025 53 S CA 1.148 59.350 58.200 0.003 0.000 0.993 53 S CB -0.856 62.351 63.200 0.012 0.000 0.808 53 S HN 0.419 nan 8.310 nan 0.000 0.478 54 L N -0.408 120.815 121.223 0.001 0.000 2.162 54 L HA 0.131 4.473 4.340 0.002 0.000 0.205 54 L C 2.485 179.299 176.870 -0.093 0.000 1.086 54 L CA 0.440 55.276 54.840 -0.006 0.000 0.778 54 L CB -0.457 41.637 42.059 0.060 0.000 0.928 54 L HN 0.297 nan 8.230 nan 0.000 0.446 55 L N 0.156 121.294 121.223 -0.143 0.000 2.217 55 L HA -0.098 4.244 4.340 0.002 0.000 0.211 55 L C 2.339 179.129 176.870 -0.134 0.000 1.107 55 L CA 1.619 56.315 54.840 -0.241 0.000 0.783 55 L CB -0.606 41.352 42.059 -0.168 0.000 0.919 55 L HN 0.111 nan 8.230 nan 0.000 0.442 56 K N -0.585 119.769 120.400 -0.076 0.000 2.148 56 K HA -0.086 4.235 4.320 0.002 0.000 0.204 56 K C 1.571 178.162 176.600 -0.015 0.000 1.050 56 K CA 0.948 57.208 56.287 -0.045 0.000 0.942 56 K CB 0.057 32.539 32.500 -0.029 0.000 0.724 56 K HN 0.380 nan 8.250 nan 0.000 0.446 57 E N 0.391 120.589 120.200 -0.003 0.000 2.482 57 E HA -0.046 4.305 4.350 0.002 0.000 0.196 57 E C 0.050 176.698 176.600 0.080 0.000 1.047 57 E CA 0.509 56.937 56.400 0.046 0.000 0.869 57 E CB 0.199 29.930 29.700 0.052 0.000 0.836 57 E HN 0.266 nan 8.360 nan 0.000 0.520 58 L N 2.197 123.431 121.223 0.018 0.000 2.435 58 L HA 0.245 4.586 4.340 0.002 0.000 0.253 58 L C -0.093 176.762 176.870 -0.025 0.000 1.087 58 L CA -0.292 54.583 54.840 0.058 0.000 0.950 58 L CB 0.502 42.510 42.059 -0.086 0.000 1.304 58 L HN -0.076 nan 8.230 nan 0.000 0.453 59 N N 2.369 121.067 118.700 -0.003 0.000 2.609 59 N HA 0.200 4.942 4.740 0.002 0.000 0.234 59 N C -1.321 173.915 175.510 -0.457 0.000 1.001 59 N CA -0.293 52.661 53.050 -0.160 0.000 0.926 59 N CB 0.606 39.057 38.487 -0.060 0.000 1.130 59 N HN 0.536 nan 8.380 nan 0.000 0.510 60 H N 2.489 121.205 119.070 -0.591 0.000 2.974 60 H HA 0.337 4.895 4.556 0.002 0.000 0.366 60 H C -1.897 173.213 175.328 -0.364 0.000 1.155 60 H CA -1.258 54.358 56.048 -0.720 0.000 1.186 60 H CB 2.016 31.069 29.762 -1.182 0.000 1.799 60 H HN 0.245 nan 8.280 nan 0.000 0.541 61 P HA -0.080 nan 4.420 nan 0.000 0.223 61 P C -0.305 176.922 177.300 -0.121 0.000 1.144 61 P CA 1.124 64.028 63.100 -0.326 0.000 0.783 61 P CB 0.239 31.713 31.700 -0.376 0.000 0.771 62 N N -0.789 117.964 118.700 0.089 0.000 2.275 62 N HA 0.257 4.999 4.740 0.002 0.000 0.236 62 N C -0.117 175.436 175.510 0.071 0.000 1.154 62 N CA -0.125 52.980 53.050 0.093 0.000 0.866 62 N CB 0.290 38.833 38.487 0.094 0.000 1.093 62 N HN 0.138 nan 8.380 nan 0.000 0.515 63 I N 0.715 121.321 120.570 0.060 0.000 2.498 63 I HA 0.267 4.439 4.170 0.002 0.000 0.290 63 I C -0.159 175.977 176.117 0.033 0.000 1.032 63 I CA -1.242 60.099 61.300 0.068 0.000 1.073 63 I CB 2.253 40.260 38.000 0.012 0.000 1.251 63 I HN -0.236 nan 8.210 nan 0.000 0.426 64 V N 5.318 125.281 119.914 0.081 0.000 2.694 64 V HA -0.065 4.056 4.120 0.002 0.000 0.306 64 V C 0.513 176.676 176.094 0.114 0.000 1.054 64 V CA 0.037 62.386 62.300 0.083 0.000 1.161 64 V CB 0.279 32.143 31.823 0.068 0.000 0.916 64 V HN 0.672 nan 8.190 nan 0.000 0.490 65 K N 4.399 124.870 120.400 0.119 0.000 2.276 65 K HA 0.393 4.714 4.320 0.002 0.000 0.285 65 K C -0.675 176.000 176.600 0.125 0.000 1.062 65 K CA -0.759 55.575 56.287 0.078 0.000 0.918 65 K CB 0.837 33.353 32.500 0.026 0.000 1.055 65 K HN 0.546 nan 8.250 nan 0.000 0.477 66 L N 6.600 127.824 121.223 0.001 0.000 2.315 66 L HA 0.180 4.521 4.340 0.002 0.000 0.283 66 L C 0.009 176.780 176.870 -0.165 0.000 1.089 66 L CA 0.369 55.066 54.840 -0.238 0.000 0.833 66 L CB 0.592 42.474 42.059 -0.296 0.000 1.170 66 L HN 0.863 nan 8.230 nan 0.000 0.442 67 L N 2.912 124.036 121.223 -0.166 0.000 2.253 67 L HA 0.360 4.701 4.340 0.002 0.000 0.205 67 L C 0.084 176.915 176.870 -0.066 0.000 1.078 67 L CA 0.272 55.072 54.840 -0.067 0.000 0.805 67 L CB 0.013 42.067 42.059 -0.008 0.000 0.963 67 L HN 0.637 nan 8.230 nan 0.000 0.459 68 D N -1.846 118.484 120.400 -0.117 0.000 2.648 68 D HA 0.341 4.983 4.640 0.002 0.000 0.244 68 D C -1.482 174.749 176.300 -0.116 0.000 1.244 68 D CA -0.220 53.738 54.000 -0.070 0.000 0.772 68 D CB 2.736 43.535 40.800 -0.002 0.000 1.379 68 D HN -0.358 nan 8.370 nan 0.000 0.428 69 V N 2.766 122.646 119.914 -0.057 0.000 2.407 69 V HA 0.486 4.608 4.120 0.002 0.000 0.291 69 V C 0.036 176.127 176.094 -0.005 0.000 1.018 69 V CA -0.578 61.674 62.300 -0.080 0.000 0.842 69 V CB 1.313 33.068 31.823 -0.113 0.000 0.996 69 V HN 0.427 nan 8.190 nan 0.000 0.426 70 I N 4.902 125.472 120.570 0.001 0.000 2.312 70 I HA 0.399 4.570 4.170 0.002 0.000 0.290 70 I C -0.167 176.009 176.117 0.099 0.000 1.008 70 I CA -0.446 60.915 61.300 0.101 0.000 1.226 70 I CB 0.888 38.940 38.000 0.086 0.000 1.371 70 I HN 0.624 nan 8.210 nan 0.000 0.468 71 H N 3.472 122.597 119.070 0.091 0.000 2.511 71 H HA 0.511 5.068 4.556 0.002 0.000 0.346 71 H C 0.346 175.732 175.328 0.097 0.000 1.128 71 H CA -0.195 55.900 56.048 0.078 0.000 1.342 71 H CB 1.226 31.012 29.762 0.041 0.000 1.470 71 H HN 0.603 nan 8.280 nan 0.000 0.546 72 T N -1.719 112.953 114.554 0.197 0.000 2.864 72 T HA 0.196 4.547 4.350 0.002 0.000 0.289 72 T C 1.108 175.873 174.700 0.107 0.000 1.082 72 T CA -1.013 61.174 62.100 0.145 0.000 1.009 72 T CB 1.715 70.672 68.868 0.149 0.000 1.234 72 T HN 0.684 nan 8.240 nan 0.000 0.526 73 E N 0.259 120.504 120.200 0.075 0.000 2.085 73 E HA -0.191 4.161 4.350 0.002 0.000 0.194 73 E C 1.032 177.654 176.600 0.038 0.000 0.994 73 E CA 1.452 57.883 56.400 0.052 0.000 0.801 73 E CB -0.039 29.684 29.700 0.038 0.000 0.743 73 E HN 0.562 nan 8.360 nan 0.000 0.453 74 N N -0.153 118.566 118.700 0.031 0.000 2.184 74 N HA 0.108 4.850 4.740 0.002 0.000 0.206 74 N C -0.638 174.852 175.510 -0.034 0.000 1.151 74 N CA 0.248 53.301 53.050 0.005 0.000 0.878 74 N CB 1.088 39.581 38.487 0.010 0.000 1.014 74 N HN -0.014 nan 8.380 nan 0.000 0.512 75 K N 0.100 120.467 120.400 -0.056 0.000 2.532 75 K HA 0.445 4.767 4.320 0.002 0.000 0.265 75 K C -1.529 174.952 176.600 -0.197 0.000 0.948 75 K CA -0.651 55.522 56.287 -0.190 0.000 0.842 75 K CB 2.247 34.523 32.500 -0.374 0.000 1.392 75 K HN -0.228 nan 8.250 nan 0.000 0.436 76 L N 2.213 123.270 121.223 -0.277 0.000 2.317 76 L HA 0.486 4.827 4.340 0.002 0.000 0.281 76 L C -1.356 175.303 176.870 -0.353 0.000 1.024 76 L CA -0.469 54.217 54.840 -0.257 0.000 0.810 76 L CB 0.790 42.718 42.059 -0.219 0.000 1.240 76 L HN 0.537 nan 8.230 nan 0.000 0.427 77 Y N 3.849 124.081 120.300 -0.113 0.000 2.328 77 Y HA 0.511 5.063 4.550 0.003 0.000 0.333 77 Y C -0.205 175.609 175.900 -0.144 0.000 0.958 77 Y CA -0.933 57.110 58.100 -0.095 0.000 1.167 77 Y CB 1.101 39.499 38.460 -0.102 0.000 1.151 77 Y HN 0.270 nan 8.280 nan 0.000 0.470 78 L N 4.623 125.850 121.223 0.007 0.000 2.281 78 L HA 0.449 4.790 4.340 0.002 0.000 0.285 78 L C -0.444 176.298 176.870 -0.214 0.000 1.074 78 L CA -0.981 53.751 54.840 -0.179 0.000 0.817 78 L CB 0.466 42.377 42.059 -0.247 0.000 1.168 78 L HN 0.339 nan 8.230 nan 0.000 0.434 79 V N 4.007 123.740 119.914 -0.301 0.000 2.383 79 V HA 0.383 4.504 4.120 0.002 0.000 0.275 79 V C -0.144 175.768 176.094 -0.302 0.000 1.036 79 V CA -0.118 62.037 62.300 -0.241 0.000 0.889 79 V CB 0.800 32.493 31.823 -0.218 0.000 0.985 79 V HN 0.413 nan 8.190 nan 0.000 0.459 80 F N 2.172 122.116 119.950 -0.011 0.000 2.561 80 F HA 0.453 4.981 4.527 0.002 0.000 0.321 80 F C 0.734 176.560 175.800 0.042 0.000 1.065 80 F CA -1.010 56.998 58.000 0.013 0.000 0.934 80 F CB 1.556 40.566 39.000 0.016 0.000 1.215 80 F HN 0.645 nan 8.300 nan 0.000 0.471 81 E N 1.374 121.725 120.200 0.252 0.000 2.437 81 E HA -0.015 4.337 4.350 0.002 0.000 0.263 81 E C -1.105 175.617 176.600 0.205 0.000 1.030 81 E CA -0.253 56.261 56.400 0.190 0.000 0.934 81 E CB 0.637 30.414 29.700 0.128 0.000 0.943 81 E HN 0.467 nan 8.360 nan 0.000 0.444 82 F N 3.271 123.254 119.950 0.056 0.000 2.410 82 F HA 0.377 4.905 4.527 0.002 0.000 0.348 82 F C -1.094 174.703 175.800 -0.006 0.000 1.106 82 F CA -0.641 57.362 58.000 0.006 0.000 1.163 82 F CB 0.552 39.530 39.000 -0.037 0.000 1.129 82 F HN 0.381 nan 8.300 nan 0.000 0.516 83 L N 6.765 127.480 121.223 -0.847 0.000 2.362 83 L HA 0.313 4.655 4.340 0.002 0.000 0.275 83 L C 0.675 176.993 176.870 -0.919 0.000 0.998 83 L CA -0.707 53.794 54.840 -0.565 0.000 0.820 83 L CB 1.666 43.563 42.059 -0.270 0.000 1.270 83 L HN 0.674 nan 8.230 nan 0.000 0.415 84 H N 0.703 119.451 119.070 -0.536 0.000 2.267 84 H HA -0.183 4.374 4.556 0.002 0.000 0.291 84 H C 0.253 175.457 175.328 -0.206 0.000 1.094 84 H CA 1.867 57.769 56.048 -0.242 0.000 1.227 84 H CB -0.165 29.581 29.762 -0.027 0.000 1.351 84 H HN 0.634 nan 8.280 nan 0.000 0.483 85 Q N -0.062 119.699 119.800 -0.064 0.000 2.687 85 Q HA 0.249 4.591 4.340 0.002 0.000 0.295 85 Q C -1.569 174.381 176.000 -0.084 0.000 0.920 85 Q CA -0.943 54.829 55.803 -0.051 0.000 0.766 85 Q CB 1.702 30.475 28.738 0.058 0.000 1.467 85 Q HN 0.286 nan 8.270 nan 0.000 0.415 86 D N 0.050 120.414 120.400 -0.060 0.000 2.329 86 D HA 0.175 4.817 4.640 0.002 0.000 0.246 86 D C 0.712 177.007 176.300 -0.010 0.000 1.111 86 D CA -0.773 53.184 54.000 -0.072 0.000 0.941 86 D CB 0.971 41.725 40.800 -0.076 0.000 1.169 86 D HN 0.490 nan 8.370 nan 0.000 0.441 87 L N 0.955 122.153 121.223 -0.043 0.000 2.083 87 L HA -0.096 4.245 4.340 0.002 0.000 0.209 87 L C 2.022 178.967 176.870 0.126 0.000 1.083 87 L CA 1.858 56.724 54.840 0.043 0.000 0.752 87 L CB -0.983 41.052 42.059 -0.039 0.000 0.899 87 L HN 0.640 nan 8.230 nan 0.000 0.433 88 K N 0.049 120.481 120.400 0.054 0.000 2.032 88 K HA -0.236 4.086 4.320 0.002 0.000 0.209 88 K C 2.270 178.918 176.600 0.080 0.000 1.048 88 K CA 1.891 58.215 56.287 0.063 0.000 0.927 88 K CB -0.301 32.214 32.500 0.025 0.000 0.712 88 K HN 0.292 nan 8.250 nan 0.000 0.441 89 K N -0.888 119.561 120.400 0.082 0.000 2.026 89 K HA -0.146 4.175 4.320 0.002 0.000 0.208 89 K C 2.099 178.783 176.600 0.141 0.000 1.048 89 K CA 1.566 57.907 56.287 0.090 0.000 0.929 89 K CB -0.324 32.224 32.500 0.081 0.000 0.713 89 K HN 0.191 nan 8.250 nan 0.000 0.439 90 F N 1.531 121.499 119.950 0.030 0.000 2.095 90 F HA -0.219 4.309 4.527 0.002 0.000 0.298 90 F C 2.080 177.919 175.800 0.065 0.000 1.104 90 F CA 1.632 59.667 58.000 0.057 0.000 1.232 90 F CB -0.208 38.837 39.000 0.075 0.000 0.987 90 F HN -0.014 nan 8.300 nan 0.000 0.475 91 M N 0.175 119.784 119.600 0.015 0.000 2.080 91 M HA -0.265 4.217 4.480 0.002 0.000 0.260 91 M C 1.859 178.092 176.300 -0.112 0.000 1.068 91 M CA 2.106 57.354 55.300 -0.087 0.000 1.109 91 M CB -0.648 31.980 32.600 0.046 0.000 1.342 91 M HN 0.058 nan 8.290 nan 0.000 0.405 92 D N 0.514 120.890 120.400 -0.039 0.000 2.103 92 D HA -0.170 4.472 4.640 0.002 0.000 0.190 92 D C 1.951 178.215 176.300 -0.059 0.000 0.997 92 D CA 1.950 55.933 54.000 -0.028 0.000 0.833 92 D CB -0.440 40.365 40.800 0.009 0.000 0.961 92 D HN 0.394 nan 8.370 nan 0.000 0.447 93 A N 0.124 122.904 122.820 -0.067 0.000 2.076 93 A HA -0.111 4.210 4.320 0.002 0.000 0.220 93 A C 2.016 179.516 177.584 -0.140 0.000 1.160 93 A CA 1.385 53.380 52.037 -0.071 0.000 0.653 93 A CB -0.218 18.770 19.000 -0.020 0.000 0.801 93 A HN 0.154 nan 8.150 nan 0.000 0.455 94 S N -0.364 115.189 115.700 -0.245 0.000 2.660 94 S HA 0.408 4.879 4.470 0.002 0.000 0.227 94 S C 1.717 176.225 174.600 -0.154 0.000 0.948 94 S CA 0.307 58.349 58.200 -0.263 0.000 0.948 94 S CB 0.063 62.988 63.200 -0.460 0.000 0.779 94 S HN 0.730 nan 8.310 nan 0.000 0.487 95 A N 1.856 124.612 122.820 -0.106 0.000 1.917 95 A HA -0.087 4.234 4.320 0.002 0.000 0.219 95 A C 1.732 179.277 177.584 -0.065 0.000 1.182 95 A CA 1.392 53.386 52.037 -0.072 0.000 0.633 95 A CB -0.471 18.500 19.000 -0.049 0.000 0.819 95 A HN 0.564 nan 8.150 nan 0.000 0.448 96 L N -1.857 119.327 121.223 -0.065 0.000 2.616 96 L HA 0.103 4.444 4.340 0.002 0.000 0.229 96 L C 1.509 178.341 176.870 -0.063 0.000 1.110 96 L CA 0.815 55.621 54.840 -0.057 0.000 0.884 96 L CB 0.012 42.043 42.059 -0.047 0.000 1.115 96 L HN 0.256 nan 8.230 nan 0.000 0.481 97 T N -0.771 113.736 114.554 -0.078 0.000 2.971 97 T HA 0.324 4.676 4.350 0.002 0.000 0.252 97 T C 0.936 175.594 174.700 -0.070 0.000 1.022 97 T CA 0.448 62.502 62.100 -0.078 0.000 0.980 97 T CB 0.740 69.551 68.868 -0.095 0.000 1.044 97 T HN 0.451 nan 8.240 nan 0.000 0.501 98 G N 2.083 110.836 108.800 -0.079 0.000 2.916 98 G HA2 -0.197 3.765 3.960 0.002 0.000 0.533 98 G HA3 -0.197 3.765 3.960 0.002 0.000 0.533 98 G C -0.538 174.321 174.900 -0.067 0.000 1.516 98 G CA -0.743 44.315 45.100 -0.070 0.000 0.944 98 G HN 0.497 nan 8.290 nan 0.000 0.555 99 I N 1.915 122.462 120.570 -0.038 0.000 2.321 99 I HA 0.266 4.438 4.170 0.002 0.000 0.291 99 I C -1.794 174.343 176.117 0.033 0.000 0.998 99 I CA -1.852 59.459 61.300 0.018 0.000 1.227 99 I CB 1.566 39.612 38.000 0.077 0.000 1.368 99 I HN 0.221 nan 8.210 nan 0.000 0.466 100 P HA -0.045 nan 4.420 nan 0.000 0.264 100 P C 0.935 178.250 177.300 0.025 0.000 1.183 100 P CA -0.214 62.897 63.100 0.018 0.000 0.763 100 P CB 0.784 32.490 31.700 0.010 0.000 0.807 101 L N 6.019 127.261 121.223 0.031 0.000 2.013 101 L HA -0.132 4.210 4.340 0.002 0.000 0.212 101 L C -0.901 175.986 176.870 0.029 0.000 1.073 101 L CA 2.700 57.575 54.840 0.059 0.000 0.753 101 L CB -2.000 40.095 42.059 0.061 0.000 0.890 101 L HN 0.322 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.218 102 P C 1.869 179.120 177.300 -0.082 0.000 1.148 102 P CA 0.931 63.995 63.100 -0.060 0.000 0.822 102 P CB -0.033 31.629 31.700 -0.063 0.000 0.784 103 L N -0.869 120.292 121.223 -0.105 0.000 2.093 103 L HA -0.094 4.248 4.340 0.002 0.000 0.208 103 L C 2.178 178.887 176.870 -0.268 0.000 1.085 103 L CA 1.607 56.289 54.840 -0.263 0.000 0.755 103 L CB -1.068 40.837 42.059 -0.256 0.000 0.904 103 L HN -0.122 nan 8.230 nan 0.000 0.435 104 I N -0.640 119.922 120.570 -0.013 0.000 2.179 104 I HA -0.332 3.839 4.170 0.002 0.000 0.242 104 I C 2.549 178.821 176.117 0.258 0.000 1.088 104 I CA 1.541 62.950 61.300 0.182 0.000 1.357 104 I CB -0.427 37.733 38.000 0.268 0.000 1.051 104 I HN 0.283 nan 8.210 nan 0.000 0.409 105 K N 0.608 121.134 120.400 0.209 0.000 2.057 105 K HA -0.231 4.091 4.320 0.002 0.000 0.207 105 K C 2.370 179.122 176.600 0.253 0.000 1.049 105 K CA 1.920 58.336 56.287 0.213 0.000 0.931 105 K CB -0.123 32.297 32.500 -0.133 0.000 0.714 105 K HN 0.195 nan 8.250 nan 0.000 0.440 106 S N -0.404 115.362 115.700 0.110 0.000 2.356 106 S HA -0.167 4.304 4.470 0.002 0.000 0.223 106 S C 1.969 176.739 174.600 0.283 0.000 1.032 106 S CA 0.943 59.222 58.200 0.131 0.000 1.005 106 S CB -0.425 62.773 63.200 -0.003 0.000 0.867 106 S HN 0.388 nan 8.310 nan 0.000 0.449 107 Y N 1.218 121.583 120.300 0.109 0.000 2.128 107 Y HA -0.032 4.520 4.550 0.003 0.000 0.284 107 Y C 2.403 178.349 175.900 0.077 0.000 1.154 107 Y CA 0.814 58.956 58.100 0.070 0.000 1.149 107 Y CB -1.330 37.169 38.460 0.066 0.000 0.976 107 Y HN 0.328 nan 8.280 nan 0.000 0.505 108 L N -0.859 120.547 121.223 0.306 0.000 2.046 108 L HA -0.213 4.128 4.340 0.002 0.000 0.208 108 L C 2.261 179.207 176.870 0.127 0.000 1.077 108 L CA 1.453 56.405 54.840 0.187 0.000 0.747 108 L CB -1.143 40.988 42.059 0.120 0.000 0.896 108 L HN 0.118 nan 8.230 nan 0.000 0.432 109 F N 0.191 120.102 119.950 -0.065 0.000 2.126 109 F HA -0.274 4.255 4.527 0.003 0.000 0.299 109 F C 2.434 178.091 175.800 -0.238 0.000 1.096 109 F CA 2.066 59.779 58.000 -0.478 0.000 1.255 109 F CB -0.320 38.430 39.000 -0.417 0.000 0.997 109 F HN 0.258 nan 8.300 nan 0.000 0.479 110 Q N -0.004 119.771 119.800 -0.041 0.000 2.020 110 Q HA -0.152 4.190 4.340 0.002 0.000 0.198 110 Q C 2.375 178.302 176.000 -0.122 0.000 0.974 110 Q CA 1.827 57.578 55.803 -0.087 0.000 0.829 110 Q CB -0.425 28.337 28.738 0.039 0.000 0.894 110 Q HN 0.432 nan 8.270 nan 0.000 0.433 111 L N 0.562 121.734 121.223 -0.086 0.000 2.043 111 L HA -0.258 4.084 4.340 0.002 0.000 0.212 111 L C 2.346 179.126 176.870 -0.149 0.000 1.075 111 L CA 1.165 55.938 54.840 -0.112 0.000 0.752 111 L CB -0.540 41.467 42.059 -0.086 0.000 0.891 111 L HN 0.250 nan 8.230 nan 0.000 0.432 112 L N -1.087 120.033 121.223 -0.173 0.000 2.141 112 L HA -0.204 4.137 4.340 0.002 0.000 0.209 112 L C 2.703 179.422 176.870 -0.251 0.000 1.094 112 L CA 1.077 55.801 54.840 -0.194 0.000 0.763 112 L CB -0.430 41.513 42.059 -0.193 0.000 0.908 112 L HN 0.329 nan 8.230 nan 0.000 0.437 113 Q N -0.263 119.339 119.800 -0.331 0.000 2.046 113 Q HA -0.146 4.196 4.340 0.002 0.000 0.200 113 Q C 2.360 178.145 176.000 -0.360 0.000 0.975 113 Q CA 1.497 57.119 55.803 -0.302 0.000 0.836 113 Q CB -0.467 28.113 28.738 -0.263 0.000 0.896 113 Q HN 0.592 nan 8.270 nan 0.000 0.428 114 G N 1.089 109.714 108.800 -0.291 0.000 2.469 114 G HA2 -0.280 3.681 3.960 0.002 0.000 0.219 114 G HA3 -0.280 3.681 3.960 0.002 0.000 0.219 114 G C 1.359 176.130 174.900 -0.215 0.000 1.150 114 G CA 0.829 45.752 45.100 -0.293 0.000 0.763 114 G HN 0.213 nan 8.290 nan 0.000 0.561 115 L N 1.171 122.268 121.223 -0.211 0.000 2.044 115 L HA 0.262 4.603 4.340 0.002 0.000 0.205 115 L C 3.175 179.825 176.870 -0.366 0.000 1.075 115 L CA 1.996 56.666 54.840 -0.285 0.000 0.747 115 L CB -0.824 41.071 42.059 -0.274 0.000 0.903 115 L HN 0.244 nan 8.230 nan 0.000 0.435 116 A N -0.903 121.789 122.820 -0.213 0.000 1.927 116 A HA -0.328 3.994 4.320 0.002 0.000 0.220 116 A C 2.302 179.875 177.584 -0.018 0.000 1.185 116 A CA 2.244 54.233 52.037 -0.081 0.000 0.639 116 A CB -1.282 17.691 19.000 -0.046 0.000 0.820 116 A HN 0.520 nan 8.150 nan 0.000 0.451 117 F N 0.236 120.041 119.950 -0.241 0.000 2.102 117 F HA -0.250 4.279 4.527 0.002 0.000 0.298 117 F C 2.637 178.389 175.800 -0.079 0.000 1.105 117 F CA 1.726 59.597 58.000 -0.215 0.000 1.239 117 F CB -0.614 38.066 39.000 -0.533 0.000 0.991 117 F HN 0.334 nan 8.300 nan 0.000 0.474 118 C N 0.003 119.350 119.300 0.078 0.000 2.388 118 C HA -0.253 4.208 4.460 0.002 0.000 0.277 118 C C 2.751 177.903 174.990 0.270 0.000 1.210 118 C CA 1.429 60.546 59.018 0.164 0.000 1.743 118 C CB -1.593 26.279 27.740 0.221 0.000 2.047 118 C HN 0.516 nan 8.230 nan 0.000 0.458 119 H N 0.403 119.597 119.070 0.206 0.000 2.353 119 H HA -0.078 4.479 4.556 0.002 0.000 0.300 119 H C 2.505 177.944 175.328 0.185 0.000 1.090 119 H CA 1.710 57.932 56.048 0.290 0.000 1.327 119 H CB -1.009 28.893 29.762 0.232 0.000 1.383 119 H HN 0.364 nan 8.280 nan 0.000 0.508 120 S N 0.087 115.912 115.700 0.208 0.000 2.420 120 S HA -0.170 4.301 4.470 0.002 0.000 0.237 120 S C 0.787 175.325 174.600 -0.103 0.000 1.023 120 S CA 1.311 59.540 58.200 0.048 0.000 0.991 120 S CB -0.191 63.015 63.200 0.009 0.000 0.792 120 S HN 0.592 nan 8.310 nan 0.000 0.488 121 H N 0.156 119.098 119.070 -0.213 0.000 2.469 121 H HA 0.317 4.875 4.556 0.002 0.000 0.286 121 H C 0.351 175.564 175.328 -0.191 0.000 1.106 121 H CA -0.148 55.760 56.048 -0.233 0.000 1.055 121 H CB -0.006 29.580 29.762 -0.292 0.000 1.618 121 H HN 0.258 nan 8.280 nan 0.000 0.559 122 R N -1.418 118.973 120.500 -0.182 0.000 3.405 122 R HA -0.146 4.195 4.340 0.002 0.000 0.258 122 R C -1.603 174.515 176.300 -0.303 0.000 1.030 122 R CA 0.458 56.138 56.100 -0.701 0.000 0.691 122 R CB -3.298 26.479 30.300 -0.872 0.000 1.093 122 R HN 0.117 nan 8.270 nan 0.000 0.448 123 V N 1.566 121.629 119.914 0.249 0.000 2.378 123 V HA 0.421 4.542 4.120 0.002 0.000 0.288 123 V C 0.640 177.105 176.094 0.619 0.000 1.016 123 V CA -0.873 61.672 62.300 0.407 0.000 0.840 123 V CB 1.647 33.653 31.823 0.305 0.000 0.994 123 V HN 0.329 nan 8.190 nan 0.000 0.431 124 L N 4.324 125.862 121.223 0.525 0.000 2.331 124 L HA 0.394 4.736 4.340 0.002 0.000 0.278 124 L C 1.514 178.544 176.870 0.267 0.000 1.106 124 L CA -0.424 54.618 54.840 0.337 0.000 0.824 124 L CB 0.594 42.753 42.059 0.167 0.000 1.142 124 L HN 0.734 nan 8.230 nan 0.000 0.443 125 H N 4.515 123.672 119.070 0.145 0.000 2.355 125 H HA 0.041 4.599 4.556 0.003 0.000 0.303 125 H C 0.859 176.152 175.328 -0.058 0.000 1.061 125 H CA 1.158 57.170 56.048 -0.060 0.000 1.368 125 H CB 0.526 30.159 29.762 -0.215 0.000 1.412 125 H HN 0.628 nan 8.280 nan 0.000 0.523 126 R N -0.142 120.465 120.500 0.178 0.000 3.994 126 R HA -0.184 4.157 4.340 0.002 0.000 0.403 126 R C -0.691 175.668 176.300 0.097 0.000 1.126 126 R CA 1.118 57.278 56.100 0.099 0.000 1.143 126 R CB -1.559 28.774 30.300 0.055 0.000 1.695 126 R HN 0.341 nan 8.270 nan 0.000 0.555 127 D N 0.227 120.782 120.400 0.259 0.000 3.256 127 D HA 0.231 4.873 4.640 0.002 0.000 0.332 127 D C -0.712 175.635 176.300 0.078 0.000 1.327 127 D CA -0.196 53.887 54.000 0.138 0.000 0.735 127 D CB 0.347 41.170 40.800 0.039 0.000 1.280 127 D HN 0.091 nan 8.370 nan 0.000 0.572 128 L N 1.989 123.177 121.223 -0.059 0.000 2.319 128 L HA 0.410 4.751 4.340 0.002 0.000 0.280 128 L C 0.378 177.028 176.870 -0.367 0.000 1.099 128 L CA 0.167 54.820 54.840 -0.311 0.000 0.828 128 L CB 0.518 42.401 42.059 -0.293 0.000 1.150 128 L HN 0.113 nan 8.230 nan 0.000 0.442 129 K N 2.144 122.268 120.400 -0.460 0.000 2.587 129 K HA 0.391 4.712 4.320 0.002 0.000 0.276 129 K C -2.843 173.501 176.600 -0.426 0.000 0.956 129 K CA -1.567 54.272 56.287 -0.746 0.000 0.857 129 K CB 1.428 33.471 32.500 -0.761 0.000 1.431 129 K HN -0.092 nan 8.250 nan 0.000 0.420 130 P HA -0.216 nan 4.420 nan 0.000 0.216 130 P C 0.748 177.969 177.300 -0.132 0.000 1.150 130 P CA 1.488 64.495 63.100 -0.155 0.000 0.843 130 P CB 0.141 31.818 31.700 -0.037 0.000 0.787 131 Q N -1.097 118.623 119.800 -0.134 0.000 2.297 131 Q HA -0.128 4.213 4.340 0.002 0.000 0.208 131 Q C 1.323 177.248 176.000 -0.125 0.000 0.981 131 Q CA 1.262 57.001 55.803 -0.106 0.000 0.876 131 Q CB -0.889 27.790 28.738 -0.099 0.000 0.921 131 Q HN 0.300 nan 8.270 nan 0.000 0.446 132 N N -0.833 117.772 118.700 -0.158 0.000 2.236 132 N HA 0.168 4.910 4.740 0.002 0.000 0.196 132 N C -0.781 174.626 175.510 -0.171 0.000 1.114 132 N CA 0.146 53.106 53.050 -0.150 0.000 0.859 132 N CB 0.673 39.081 38.487 -0.133 0.000 0.982 132 N HN 0.186 nan 8.380 nan 0.000 0.493 133 L N 1.043 122.156 121.223 -0.184 0.000 2.322 133 L HA 0.511 4.853 4.340 0.002 0.000 0.281 133 L C -0.478 176.276 176.870 -0.193 0.000 1.014 133 L CA -0.596 54.127 54.840 -0.196 0.000 0.815 133 L CB 1.906 43.835 42.059 -0.216 0.000 1.247 133 L HN -0.265 nan 8.230 nan 0.000 0.421 134 L N 4.959 126.065 121.223 -0.196 0.000 2.322 134 L HA 0.602 4.944 4.340 0.002 0.000 0.281 134 L C -0.131 176.594 176.870 -0.242 0.000 1.014 134 L CA -0.627 54.091 54.840 -0.203 0.000 0.815 134 L CB 1.913 43.860 42.059 -0.186 0.000 1.247 134 L HN 0.568 nan 8.230 nan 0.000 0.421 135 I N 0.228 120.644 120.570 -0.258 0.000 2.577 135 I HA 0.575 4.746 4.170 0.002 0.000 0.305 135 I C -0.478 175.532 176.117 -0.177 0.000 0.986 135 I CA -0.624 60.502 61.300 -0.290 0.000 1.189 135 I CB 1.773 39.519 38.000 -0.425 0.000 1.355 135 I HN 0.620 nan 8.210 nan 0.000 0.476 136 N N 2.289 120.881 118.700 -0.179 0.000 2.530 136 N HA 0.281 5.022 4.740 0.002 0.000 0.283 136 N C 0.448 175.659 175.510 -0.498 0.000 1.238 136 N CA -0.706 52.170 53.050 -0.289 0.000 0.971 136 N CB 0.511 38.916 38.487 -0.137 0.000 1.195 136 N HN 0.637 nan 8.380 nan 0.000 0.583 137 T N -0.464 113.530 114.554 -0.932 0.000 2.929 137 T HA -0.068 4.283 4.350 0.002 0.000 0.271 137 T C 0.542 175.098 174.700 -0.240 0.000 1.085 137 T CA 1.326 63.114 62.100 -0.520 0.000 1.125 137 T CB -0.242 68.347 68.868 -0.464 0.000 0.874 137 T HN 0.565 nan 8.240 nan 0.000 0.494 138 E N -0.557 119.526 120.200 -0.195 0.000 2.481 138 E HA 0.327 4.678 4.350 0.002 0.000 0.198 138 E C 1.323 177.886 176.600 -0.062 0.000 1.027 138 E CA 0.156 56.497 56.400 -0.099 0.000 0.900 138 E CB 0.631 30.292 29.700 -0.066 0.000 0.993 138 E HN 0.432 nan 8.360 nan 0.000 0.482 139 G N 1.030 109.799 108.800 -0.052 0.000 2.168 139 G HA2 -0.207 3.754 3.960 0.002 0.000 0.197 139 G HA3 -0.207 3.754 3.960 0.002 0.000 0.197 139 G C 0.221 175.193 174.900 0.121 0.000 0.997 139 G CA -0.137 44.976 45.100 0.023 0.000 0.658 139 G HN 0.394 nan 8.290 nan 0.000 0.513 140 A N -0.209 122.636 122.820 0.042 0.000 2.293 140 A HA 0.887 5.208 4.320 0.002 0.000 0.302 140 A C -0.104 177.438 177.584 -0.071 0.000 1.119 140 A CA -0.188 51.861 52.037 0.019 0.000 0.823 140 A CB 1.148 20.132 19.000 -0.027 0.000 1.097 140 A HN 1.285 nan 8.150 nan 0.000 0.491 141 I N 0.363 120.859 120.570 -0.124 0.000 2.769 141 I HA 0.537 4.708 4.170 0.002 0.000 0.298 141 I C -1.141 174.877 176.117 -0.166 0.000 1.128 141 I CA -0.690 60.438 61.300 -0.285 0.000 1.031 141 I CB 1.990 39.625 38.000 -0.609 0.000 1.235 141 I HN 0.698 nan 8.210 nan 0.000 0.423 142 K N 7.458 127.761 120.400 -0.162 0.000 2.464 142 K HA 0.492 4.814 4.320 0.002 0.000 0.253 142 K C -1.407 175.147 176.600 -0.077 0.000 0.933 142 K CA -0.860 55.378 56.287 -0.083 0.000 0.801 142 K CB 2.503 34.973 32.500 -0.050 0.000 1.271 142 K HN 0.507 nan 8.250 nan 0.000 0.430 143 L N 2.196 123.410 121.223 -0.014 0.000 2.455 143 L HA 0.304 4.645 4.340 0.002 0.000 0.272 143 L C 0.389 177.379 176.870 0.200 0.000 1.174 143 L CA 0.079 54.930 54.840 0.018 0.000 0.869 143 L CB 0.278 42.393 42.059 0.094 0.000 1.130 143 L HN 0.805 nan 8.230 nan 0.000 0.474 144 A N 2.167 125.043 122.820 0.095 0.000 2.507 144 A HA 0.530 4.852 4.320 0.002 0.000 0.284 144 A C -0.465 177.196 177.584 0.127 0.000 1.281 144 A CA -0.428 51.706 52.037 0.162 0.000 0.744 144 A CB 0.998 19.966 19.000 -0.052 0.000 1.332 144 A HN 0.711 nan 8.150 nan 0.000 0.454 145 D N -1.525 118.916 120.400 0.069 0.000 3.205 145 D HA -0.153 4.488 4.640 0.002 0.000 0.227 145 D C -0.672 175.564 176.300 -0.106 0.000 1.171 145 D CA 0.618 54.617 54.000 -0.002 0.000 0.929 145 D CB -1.074 39.692 40.800 -0.057 0.000 0.900 145 D HN 0.415 nan 8.370 nan 0.000 0.404 146 F N 0.264 120.163 119.950 -0.085 0.000 2.663 146 F HA 0.299 4.827 4.527 0.002 0.000 0.299 146 F C 2.325 178.044 175.800 -0.136 0.000 1.143 146 F CA 0.328 58.223 58.000 -0.175 0.000 1.387 146 F CB 0.277 39.248 39.000 -0.048 0.000 1.019 146 F HN 0.370 nan 8.300 nan 0.000 0.523 147 G N -0.131 108.659 108.800 -0.016 0.000 2.499 147 G HA2 -0.210 3.752 3.960 0.002 0.000 0.221 147 G HA3 -0.210 3.752 3.960 0.002 0.000 0.221 147 G C 1.419 176.291 174.900 -0.047 0.000 1.109 147 G CA 0.668 45.757 45.100 -0.018 0.000 0.749 147 G HN 0.435 nan 8.290 nan 0.000 0.568 148 L N 0.113 121.264 121.223 -0.120 0.000 2.906 148 L HA 0.425 4.766 4.340 0.002 0.000 0.255 148 L C 1.304 178.126 176.870 -0.081 0.000 1.166 148 L CA -0.489 54.299 54.840 -0.087 0.000 0.977 148 L CB 0.411 42.417 42.059 -0.088 0.000 1.313 148 L HN 0.218 nan 8.230 nan 0.000 0.549 149 A N 1.405 124.166 122.820 -0.098 0.000 2.351 149 A HA 0.545 4.866 4.320 0.002 0.000 0.257 149 A C 0.159 177.773 177.584 0.050 0.000 1.087 149 A CA -0.067 51.962 52.037 -0.013 0.000 0.798 149 A CB 0.413 19.481 19.000 0.113 0.000 1.033 149 A HN 0.493 nan 8.150 nan 0.000 0.488 150 R N 0.369 120.914 120.500 0.075 0.000 2.740 150 R HA 0.698 5.039 4.340 0.002 0.000 0.273 150 R C -0.629 175.710 176.300 0.064 0.000 0.998 150 R CA -0.099 56.019 56.100 0.030 0.000 0.900 150 R CB 1.399 31.663 30.300 -0.060 0.000 1.223 150 R HN 0.994 nan 8.270 nan 0.000 0.466 151 A N 3.032 125.859 122.820 0.013 0.000 2.451 151 A HA 0.424 4.745 4.320 0.002 0.000 0.266 151 A C -0.264 177.294 177.584 -0.043 0.000 1.119 151 A CA -0.512 51.521 52.037 -0.007 0.000 0.786 151 A CB -0.514 18.462 19.000 -0.040 0.000 1.061 151 A HN 0.575 nan 8.150 nan 0.000 0.503 152 F N 1.924 121.810 119.950 -0.108 0.000 2.403 152 F HA 0.883 5.411 4.527 0.002 0.000 0.326 152 F C 0.550 176.345 175.800 -0.009 0.000 1.099 152 F CA -0.972 56.959 58.000 -0.115 0.000 1.036 152 F CB 0.510 39.486 39.000 -0.040 0.000 1.336 152 F HN 0.651 nan 8.300 nan 0.000 0.497 153 G N -0.778 108.166 108.800 0.240 0.000 2.642 153 G HA2 0.588 4.550 3.960 0.002 0.000 0.293 153 G HA3 0.588 4.550 3.960 0.002 0.000 0.293 153 G C -2.257 172.743 174.900 0.165 0.000 1.341 153 G CA -1.032 44.130 45.100 0.104 0.000 0.916 153 G HN 0.687 nan 8.290 nan 0.000 0.474 154 V N 2.649 122.602 119.914 0.064 0.000 2.350 154 V HA 0.471 4.592 4.120 0.002 0.000 0.285 154 V C -1.487 174.616 176.094 0.015 0.000 1.014 154 V CA -1.080 61.257 62.300 0.062 0.000 0.831 154 V CB 0.865 32.706 31.823 0.030 0.000 1.000 154 V HN 0.801 nan 8.190 nan 0.000 0.433 155 P HA 0.464 nan 4.420 nan 0.000 0.276 155 P C -0.068 177.206 177.300 -0.043 0.000 1.244 155 P CA -0.328 62.746 63.100 -0.043 0.000 0.801 155 P CB 1.408 33.028 31.700 -0.134 0.000 1.006 156 V N -0.164 119.724 119.914 -0.043 0.000 3.367 156 V HA 0.160 4.281 4.120 0.002 0.000 0.304 156 V C 0.709 176.644 176.094 -0.266 0.000 1.131 156 V CA -0.168 62.140 62.300 0.013 0.000 1.233 156 V CB -0.436 31.387 31.823 -0.001 0.000 1.021 156 V HN 0.949 nan 8.190 nan 0.000 0.497 157 R N 0.812 121.067 120.500 -0.410 0.000 3.006 157 R HA 0.544 4.886 4.340 0.002 0.000 0.235 157 R C -0.170 175.600 176.300 -0.885 0.000 1.362 157 R CA -0.602 55.217 56.100 -0.468 0.000 1.067 157 R CB 0.468 30.680 30.300 -0.146 0.000 1.396 157 R HN 0.618 nan 8.270 nan 0.000 0.504 158 T N 1.989 116.354 114.554 -0.315 0.000 2.738 158 T HA 0.040 4.392 4.350 0.002 0.000 0.277 158 T C -0.934 173.514 174.700 -0.420 0.000 0.981 158 T CA 0.805 62.703 62.100 -0.337 0.000 1.211 158 T CB -0.531 68.253 68.868 -0.140 0.000 0.932 158 T HN 0.236 nan 8.240 nan 0.000 0.522 162 E N 3.473 123.568 120.200 -0.176 0.000 1.972 162 E HA 0.388 4.739 4.350 0.002 0.000 0.292 162 E C 0.582 177.161 176.600 -0.035 0.000 1.193 162 E CA 0.095 56.444 56.400 -0.085 0.000 1.228 162 E CB 1.406 31.010 29.700 -0.160 0.000 1.167 162 E HN 0.268 nan 8.360 nan 0.000 0.479 163 V N 2.496 122.401 119.914 -0.015 0.000 3.050 163 V HA 0.137 4.258 4.120 0.002 0.000 0.223 163 V C 0.433 176.515 176.094 -0.019 0.000 1.162 163 V CA 0.199 62.485 62.300 -0.023 0.000 1.247 163 V CB 0.711 32.512 31.823 -0.037 0.000 1.125 163 V HN 0.382 nan 8.190 nan 0.000 0.508 164 V N 2.534 122.434 119.914 -0.025 0.000 2.583 164 V HA 0.268 4.390 4.120 0.002 0.000 0.287 164 V C 0.565 176.693 176.094 0.057 0.000 1.051 164 V CA -0.003 62.312 62.300 0.025 0.000 1.010 164 V CB 0.641 32.486 31.823 0.037 0.000 0.988 164 V HN 0.640 nan 8.190 nan 0.000 0.478 165 T N 5.554 120.159 114.554 0.086 0.000 2.849 165 T HA -0.031 4.321 4.350 0.002 0.000 0.289 165 T C 1.120 175.914 174.700 0.157 0.000 1.010 165 T CA 0.023 62.182 62.100 0.099 0.000 1.161 165 T CB 0.244 69.188 68.868 0.127 0.000 0.989 165 T HN 0.591 nan 8.240 nan 0.000 0.523 166 L N 4.186 125.444 121.223 0.059 0.000 1.997 166 L HA -0.121 4.220 4.340 0.002 0.000 0.216 166 L C 1.881 178.882 176.870 0.218 0.000 1.074 166 L CA 1.994 56.897 54.840 0.105 0.000 0.763 166 L CB -0.692 41.419 42.059 0.087 0.000 0.890 166 L HN 0.781 nan 8.230 nan 0.000 0.434 167 W N -1.123 120.116 121.300 -0.102 0.000 2.359 167 W HA -0.193 4.469 4.660 0.003 0.000 0.275 167 W C 1.921 178.135 176.519 -0.509 0.000 1.217 167 W CA 0.760 57.887 57.345 -0.363 0.000 1.196 167 W CB -1.304 27.799 29.460 -0.596 0.000 1.129 167 W HN 0.320 nan 8.180 nan 0.000 0.566 168 Y N -1.107 119.416 120.300 0.370 0.000 2.531 168 Y HA 0.275 4.826 4.550 0.002 0.000 0.249 168 Y C 1.176 177.299 175.900 0.371 0.000 1.168 168 Y CA -0.690 57.617 58.100 0.346 0.000 1.226 168 Y CB -0.305 38.280 38.460 0.209 0.000 1.177 168 Y HN -0.314 nan 8.280 nan 0.000 0.527 169 R N 1.799 122.486 120.500 0.311 0.000 2.254 169 R HA 0.624 4.966 4.340 0.002 0.000 0.318 169 R C -0.012 176.216 176.300 -0.119 0.000 1.031 169 R CA -0.359 55.809 56.100 0.113 0.000 0.905 169 R CB 0.551 30.881 30.300 0.050 0.000 1.050 169 R HN 0.203 nan 8.270 nan 0.000 0.456 170 A N 6.054 128.681 122.820 -0.321 0.000 2.386 170 A HA 0.245 4.566 4.320 0.002 0.000 0.248 170 A C -1.638 175.557 177.584 -0.649 0.000 1.082 170 A CA -1.295 50.197 52.037 -0.908 0.000 0.789 170 A CB 0.235 18.964 19.000 -0.452 0.000 1.025 170 A HN 0.719 nan 8.150 nan 0.000 0.490 171 P HA -0.170 nan 4.420 nan 0.000 0.221 171 P C 1.075 178.435 177.300 0.101 0.000 1.150 171 P CA 1.371 64.337 63.100 -0.224 0.000 0.800 171 P CB 0.064 31.754 31.700 -0.018 0.000 0.787 172 E N 0.987 121.266 120.200 0.131 0.000 2.118 172 E HA -0.170 4.182 4.350 0.002 0.000 0.195 172 E C 2.073 178.770 176.600 0.163 0.000 0.992 172 E CA 1.176 57.765 56.400 0.315 0.000 0.804 172 E CB -1.292 28.595 29.700 0.312 0.000 0.741 172 E HN 0.300 nan 8.360 nan 0.000 0.458 173 I N 0.921 121.519 120.570 0.046 0.000 2.286 173 I HA -0.221 3.950 4.170 0.002 0.000 0.245 173 I C 2.735 178.867 176.117 0.026 0.000 1.104 173 I CA 0.772 62.089 61.300 0.029 0.000 1.397 173 I CB -0.268 37.687 38.000 -0.076 0.000 1.072 173 I HN 0.008 nan 8.210 nan 0.000 0.417 174 L N 0.285 121.502 121.223 -0.009 0.000 2.131 174 L HA -0.184 4.158 4.340 0.002 0.000 0.210 174 L C 1.990 178.876 176.870 0.027 0.000 1.092 174 L CA 1.225 56.056 54.840 -0.016 0.000 0.759 174 L CB -0.378 41.637 42.059 -0.073 0.000 0.903 174 L HN 0.272 nan 8.230 nan 0.000 0.435 175 L N 0.004 121.276 121.223 0.083 0.000 2.645 175 L HA 0.175 4.517 4.340 0.002 0.000 0.234 175 L C 1.212 178.118 176.870 0.059 0.000 1.165 175 L CA 0.142 55.047 54.840 0.108 0.000 0.944 175 L CB -0.688 41.462 42.059 0.151 0.000 1.149 175 L HN 0.384 nan 8.230 nan 0.000 0.446 176 G N 0.819 109.640 108.800 0.035 0.000 2.323 176 G HA2 -0.338 3.623 3.960 0.002 0.000 0.292 176 G HA3 -0.338 3.623 3.960 0.002 0.000 0.292 176 G C 0.522 175.426 174.900 0.006 0.000 1.040 176 G CA 0.134 45.232 45.100 -0.003 0.000 0.942 176 G HN 0.596 nan 8.290 nan 0.000 0.506 177 C N -0.254 119.084 119.300 0.064 0.000 2.465 177 C HA 0.398 4.860 4.460 0.002 0.000 0.402 177 C C 2.034 177.027 174.990 0.005 0.000 1.448 177 C CA -0.190 58.868 59.018 0.067 0.000 1.589 177 C CB 0.675 28.520 27.740 0.175 0.000 2.535 177 C HN 0.640 nan 8.230 nan 0.000 0.600 178 K N 2.155 122.465 120.400 -0.150 0.000 2.097 178 K HA -0.112 4.209 4.320 0.002 0.000 0.206 178 K C -0.089 176.289 176.600 -0.370 0.000 1.049 178 K CA 1.683 57.747 56.287 -0.372 0.000 0.933 178 K CB -0.526 31.544 32.500 -0.717 0.000 0.717 178 K HN 0.859 nan 8.250 nan 0.000 0.442 179 Y N 0.467 120.744 120.300 -0.038 0.000 2.361 179 Y HA 0.338 4.890 4.550 0.003 0.000 0.337 179 Y C -0.419 175.481 175.900 0.000 0.000 0.965 179 Y CA -2.225 55.798 58.100 -0.129 0.000 1.091 179 Y CB 1.352 39.747 38.460 -0.109 0.000 1.182 179 Y HN 0.057 nan 8.280 nan 0.000 0.450 180 Y N -0.460 119.938 120.300 0.164 0.000 2.512 180 Y HA 0.872 5.423 4.550 0.002 0.000 0.348 180 Y C -0.298 175.636 175.900 0.056 0.000 0.990 180 Y CA -1.190 56.974 58.100 0.108 0.000 1.033 180 Y CB 1.855 40.373 38.460 0.098 0.000 1.259 180 Y HN 0.500 nan 8.280 nan 0.000 0.461 181 S N -0.032 115.756 115.700 0.146 0.000 3.379 181 S HA 0.274 4.745 4.470 0.002 0.000 0.273 181 S C 1.235 175.736 174.600 -0.164 0.000 1.027 181 S CA 0.083 58.215 58.200 -0.115 0.000 1.098 181 S CB 0.321 63.390 63.200 -0.219 0.000 1.317 181 S HN 1.018 nan 8.310 nan 0.000 0.715 182 T N 0.929 115.224 114.554 -0.431 0.000 2.778 182 T HA -0.098 4.254 4.350 0.002 0.000 0.269 182 T C 1.859 176.476 174.700 -0.138 0.000 1.050 182 T CA 1.805 63.570 62.100 -0.559 0.000 1.137 182 T CB -1.193 67.257 68.868 -0.697 0.000 0.860 182 T HN 0.763 nan 8.240 nan 0.000 0.468 183 A N 1.897 124.699 122.820 -0.030 0.000 1.978 183 A HA 0.006 4.327 4.320 0.002 0.000 0.220 183 A C 2.768 180.439 177.584 0.145 0.000 1.170 183 A CA 2.032 54.117 52.037 0.080 0.000 0.636 183 A CB -1.217 17.822 19.000 0.065 0.000 0.810 183 A HN 0.926 nan 8.150 nan 0.000 0.448 184 V N -1.938 118.046 119.914 0.117 0.000 2.407 184 V HA -0.213 3.908 4.120 0.002 0.000 0.248 184 V C 1.719 177.933 176.094 0.199 0.000 1.055 184 V CA 2.521 64.897 62.300 0.126 0.000 1.049 184 V CB -0.807 31.019 31.823 0.004 0.000 0.662 184 V HN 0.407 nan 8.190 nan 0.000 0.455 185 D N 0.379 120.896 120.400 0.195 0.000 2.183 185 D HA -0.019 4.622 4.640 0.002 0.000 0.203 185 D C 2.217 178.643 176.300 0.209 0.000 0.969 185 D CA 1.288 55.418 54.000 0.216 0.000 0.842 185 D CB -0.070 40.913 40.800 0.305 0.000 0.957 185 D HN 0.417 nan 8.370 nan 0.000 0.484 186 I N 0.453 121.164 120.570 0.235 0.000 2.226 186 I HA -0.223 3.949 4.170 0.002 0.000 0.245 186 I C 2.376 178.618 176.117 0.208 0.000 1.100 186 I CA 0.731 62.147 61.300 0.193 0.000 1.374 186 I CB -0.925 37.184 38.000 0.182 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.216 123.575 121.300 0.098 0.000 2.317 187 W HA -0.283 4.378 4.660 0.003 0.000 0.318 187 W C 2.628 179.238 176.519 0.151 0.000 1.227 187 W CA 2.213 59.624 57.345 0.111 0.000 1.269 187 W CB -0.381 29.136 29.460 0.094 0.000 1.155 187 W HN 0.122 nan 8.180 nan 0.000 0.484 188 S N 1.284 117.209 115.700 0.375 0.000 2.374 188 S HA -0.221 4.250 4.470 0.002 0.000 0.227 188 S C 1.931 176.631 174.600 0.167 0.000 1.037 188 S CA 1.705 60.099 58.200 0.323 0.000 1.024 188 S CB -0.845 62.511 63.200 0.260 0.000 0.861 188 S HN 0.287 nan 8.310 nan 0.000 0.456 189 L N 0.926 122.204 121.223 0.092 0.000 2.217 189 L HA -0.020 4.321 4.340 0.002 0.000 0.211 189 L C 2.727 179.638 176.870 0.068 0.000 1.107 189 L CA 0.958 55.830 54.840 0.054 0.000 0.783 189 L CB -1.150 40.924 42.059 0.025 0.000 0.919 189 L HN 0.441 nan 8.230 nan 0.000 0.442 190 G N -0.497 108.307 108.800 0.006 0.000 2.421 190 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 190 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 190 G C 1.611 176.441 174.900 -0.117 0.000 1.171 190 G CA 0.970 46.034 45.100 -0.060 0.000 0.775 190 G HN 0.398 nan 8.290 nan 0.000 0.543 191 C N 0.248 119.461 119.300 -0.145 0.000 2.440 191 C HA 0.090 4.552 4.460 0.002 0.000 0.278 191 C C 2.826 177.854 174.990 0.062 0.000 1.295 191 C CA 0.340 59.301 59.018 -0.094 0.000 1.738 191 C CB -0.968 26.804 27.740 0.054 0.000 1.987 191 C HN 0.465 nan 8.230 nan 0.000 0.492 192 I N 0.072 120.742 120.570 0.166 0.000 2.252 192 I HA -0.178 3.993 4.170 0.002 0.000 0.245 192 I C 2.440 178.662 176.117 0.176 0.000 1.102 192 I CA 1.323 62.722 61.300 0.166 0.000 1.385 192 I CB -0.511 37.539 38.000 0.085 0.000 1.064 192 I HN 0.233 nan 8.210 nan 0.000 0.414 193 F N 2.240 122.176 119.950 -0.024 0.000 2.043 193 F HA -0.299 4.229 4.527 0.002 0.000 0.297 193 F C 2.497 178.247 175.800 -0.083 0.000 1.121 193 F CA 1.556 59.535 58.000 -0.035 0.000 1.199 193 F CB -0.965 37.990 39.000 -0.074 0.000 0.968 193 F HN 0.047 nan 8.300 nan 0.000 0.478 194 A N -0.328 122.319 122.820 -0.289 0.000 1.940 194 A HA -0.245 4.077 4.320 0.002 0.000 0.219 194 A C 2.293 179.724 177.584 -0.255 0.000 1.176 194 A CA 1.795 53.571 52.037 -0.435 0.000 0.631 194 A CB -1.034 17.654 19.000 -0.521 0.000 0.814 194 A HN 0.602 nan 8.150 nan 0.000 0.446 195 E N -0.738 119.383 120.200 -0.131 0.000 2.106 195 E HA -0.156 4.196 4.350 0.002 0.000 0.192 195 E C 2.061 178.663 176.600 0.003 0.000 0.984 195 E CA 1.081 57.448 56.400 -0.055 0.000 0.806 195 E CB -0.181 29.546 29.700 0.045 0.000 0.750 195 E HN 0.661 nan 8.360 nan 0.000 0.458 196 M N 0.015 119.658 119.600 0.071 0.000 2.108 196 M HA -0.195 4.287 4.480 0.002 0.000 0.261 196 M C 2.299 178.635 176.300 0.060 0.000 1.066 196 M CA 1.215 56.593 55.300 0.129 0.000 1.107 196 M CB -0.122 32.629 32.600 0.252 0.000 1.356 196 M HN 0.101 nan 8.290 nan 0.000 0.406 197 V N -0.007 119.895 119.914 -0.020 0.000 2.270 197 V HA -0.220 3.902 4.120 0.002 0.000 0.245 197 V C 2.509 178.543 176.094 -0.100 0.000 1.043 197 V CA 2.346 64.597 62.300 -0.082 0.000 1.014 197 V CB -1.144 30.543 31.823 -0.228 0.000 0.645 197 V HN 0.633 nan 8.190 nan 0.000 0.447 198 T N -3.541 110.931 114.554 -0.137 0.000 3.051 198 T HA 0.052 4.404 4.350 0.002 0.000 0.255 198 T C 1.280 175.923 174.700 -0.095 0.000 1.085 198 T CA 0.381 62.401 62.100 -0.133 0.000 1.109 198 T CB -0.110 68.648 68.868 -0.182 0.000 0.921 198 T HN 0.359 nan 8.240 nan 0.000 0.488 199 R N 0.771 121.229 120.500 -0.070 0.000 3.953 199 R HA -0.154 4.188 4.340 0.002 0.000 0.340 199 R C -0.707 175.566 176.300 -0.044 0.000 1.195 199 R CA 0.914 56.991 56.100 -0.039 0.000 0.929 199 R CB -1.252 29.025 30.300 -0.039 0.000 1.402 199 R HN 0.689 nan 8.270 nan 0.000 0.540 200 R N -0.857 119.595 120.500 -0.081 0.000 2.837 200 R HA 0.743 5.084 4.340 0.002 0.000 0.271 200 R C -0.609 175.606 176.300 -0.142 0.000 0.993 200 R CA -0.452 55.592 56.100 -0.095 0.000 0.931 200 R CB 1.225 31.451 30.300 -0.124 0.000 1.206 200 R HN 0.079 nan 8.270 nan 0.000 0.474 201 A N 1.942 124.664 122.820 -0.165 0.000 2.520 201 A HA 0.072 4.394 4.320 0.002 0.000 0.245 201 A C 0.948 178.293 177.584 -0.398 0.000 1.072 201 A CA -0.461 51.434 52.037 -0.236 0.000 0.761 201 A CB 0.164 18.948 19.000 -0.361 0.000 1.004 201 A HN 0.788 nan 8.150 nan 0.000 0.499 202 L N 2.438 123.386 121.223 -0.457 0.000 1.994 202 L HA 0.054 4.395 4.340 0.002 0.000 0.208 202 L C 0.153 176.539 176.870 -0.807 0.000 1.071 202 L CA 2.005 56.397 54.840 -0.748 0.000 0.745 202 L CB -0.464 41.009 42.059 -0.977 0.000 0.892 202 L HN 0.602 nan 8.230 nan 0.000 0.431 203 F N 0.749 120.479 119.950 -0.366 0.000 2.769 203 F HA 0.395 4.923 4.527 0.002 0.000 0.358 203 F C -2.211 173.220 175.800 -0.615 0.000 1.285 203 F CA -2.362 55.422 58.000 -0.361 0.000 1.199 203 F CB 0.465 39.362 39.000 -0.172 0.000 1.558 203 F HN 0.009 nan 8.300 nan 0.000 0.583 204 P HA 0.201 nan 4.420 nan 0.000 0.225 204 P C 0.617 177.526 177.300 -0.652 0.000 1.830 204 P CA 0.134 62.197 63.100 -1.728 0.000 1.051 204 P CB 0.557 31.160 31.700 -1.828 0.000 1.929 205 G N 1.604 110.267 108.800 -0.228 0.000 2.614 205 G HA2 -0.005 3.957 3.960 0.002 0.000 0.239 205 G HA3 -0.005 3.957 3.960 0.002 0.000 0.239 205 G C 0.450 175.461 174.900 0.185 0.000 1.240 205 G CA -0.231 44.876 45.100 0.012 0.000 0.842 205 G HN 0.199 nan 8.290 nan 0.000 0.584 206 D N -1.174 119.287 120.400 0.101 0.000 2.327 206 D HA 0.119 4.760 4.640 0.002 0.000 0.205 206 D C 1.345 177.692 176.300 0.078 0.000 0.989 206 D CA 1.218 55.285 54.000 0.113 0.000 0.873 206 D CB 0.510 41.352 40.800 0.071 0.000 0.955 206 D HN 0.500 nan 8.370 nan 0.000 0.515 207 S N -1.575 114.148 115.700 0.039 0.000 2.655 207 S HA 0.222 4.693 4.470 0.002 0.000 0.266 207 S C 0.613 175.185 174.600 -0.047 0.000 1.149 207 S CA -0.789 57.412 58.200 0.002 0.000 0.818 207 S CB 1.593 64.785 63.200 -0.013 0.000 1.130 207 S HN -0.164 nan 8.310 nan 0.000 0.476 208 E N -0.082 120.080 120.200 -0.062 0.000 2.038 208 E HA -0.157 4.194 4.350 0.002 0.000 0.195 208 E C 1.743 178.212 176.600 -0.219 0.000 1.000 208 E CA 1.638 57.976 56.400 -0.103 0.000 0.803 208 E CB -0.335 29.324 29.700 -0.068 0.000 0.750 208 E HN 0.522 nan 8.360 nan 0.000 0.448 209 I N 1.949 122.363 120.570 -0.259 0.000 2.127 209 I HA -0.286 3.886 4.170 0.002 0.000 0.241 209 I C 1.996 177.667 176.117 -0.743 0.000 1.075 209 I CA 1.899 62.901 61.300 -0.496 0.000 1.334 209 I CB -0.299 37.488 38.000 -0.356 0.000 1.040 209 I HN 0.019 nan 8.210 nan 0.000 0.405 210 D N -0.884 119.284 120.400 -0.386 0.000 2.144 210 D HA -0.249 4.392 4.640 0.002 0.000 0.200 210 D C 2.137 178.308 176.300 -0.216 0.000 0.978 210 D CA 1.116 54.986 54.000 -0.217 0.000 0.833 210 D CB -0.156 40.621 40.800 -0.038 0.000 0.961 210 D HN 0.347 nan 8.370 nan 0.000 0.470 211 Q N 0.240 119.917 119.800 -0.205 0.000 2.014 211 Q HA -0.150 4.192 4.340 0.002 0.000 0.207 211 Q C 2.273 178.060 176.000 -0.356 0.000 0.993 211 Q CA 1.613 57.302 55.803 -0.190 0.000 0.850 211 Q CB -0.652 28.020 28.738 -0.111 0.000 0.916 211 Q HN 0.433 nan 8.270 nan 0.000 0.417 212 L N -0.760 120.150 121.223 -0.522 0.000 2.013 212 L HA -0.216 4.125 4.340 0.002 0.000 0.212 212 L C 2.268 178.521 176.870 -1.029 0.000 1.073 212 L CA 1.244 55.536 54.840 -0.912 0.000 0.753 212 L CB -0.622 40.794 42.059 -1.072 0.000 0.890 212 L HN 0.246 nan 8.230 nan 0.000 0.432 213 F N 0.408 119.947 119.950 -0.685 0.000 2.126 213 F HA -0.201 4.327 4.527 0.003 0.000 0.299 213 F C 2.753 178.211 175.800 -0.570 0.000 1.096 213 F CA 1.219 58.909 58.000 -0.517 0.000 1.255 213 F CB -0.932 37.928 39.000 -0.233 0.000 0.997 213 F HN 0.018 nan 8.300 nan 0.000 0.479 214 R N 0.037 120.402 120.500 -0.224 0.000 2.081 214 R HA -0.141 4.200 4.340 0.002 0.000 0.235 214 R C 2.282 178.448 176.300 -0.224 0.000 1.131 214 R CA 1.638 57.624 56.100 -0.189 0.000 0.960 214 R CB -0.686 29.563 30.300 -0.085 0.000 0.856 214 R HN 0.275 nan 8.270 nan 0.000 0.436 215 I N 0.293 120.556 120.570 -0.512 0.000 2.142 215 I HA -0.292 3.880 4.170 0.002 0.000 0.240 215 I C 1.989 178.142 176.117 0.059 0.000 1.078 215 I CA 1.282 62.170 61.300 -0.688 0.000 1.343 215 I CB -0.347 37.319 38.000 -0.556 0.000 1.046 215 I HN 0.011 nan 8.210 nan 0.000 0.405 216 F N 1.300 121.235 119.950 -0.025 0.000 2.095 216 F HA -0.195 4.334 4.527 0.003 0.000 0.298 216 F C 2.679 178.484 175.800 0.009 0.000 1.104 216 F CA 1.253 59.339 58.000 0.143 0.000 1.232 216 F CB -1.482 37.682 39.000 0.275 0.000 0.987 216 F HN 0.029 nan 8.300 nan 0.000 0.475 217 R N -0.647 119.709 120.500 -0.241 0.000 2.139 217 R HA -0.150 4.191 4.340 0.002 0.000 0.243 217 R C 2.050 178.308 176.300 -0.071 0.000 1.145 217 R CA 1.911 57.718 56.100 -0.488 0.000 0.976 217 R CB -0.732 29.121 30.300 -0.745 0.000 0.866 217 R HN 0.267 nan 8.270 nan 0.000 0.449 218 T N 0.436 115.044 114.554 0.090 0.000 2.953 218 T HA 0.119 4.471 4.350 0.002 0.000 0.247 218 T C 1.560 176.413 174.700 0.256 0.000 1.029 218 T CA 0.601 62.811 62.100 0.183 0.000 1.144 218 T CB 0.203 69.256 68.868 0.308 0.000 0.870 218 T HN 0.093 nan 8.240 nan 0.000 0.446 219 L N 0.672 122.081 121.223 0.310 0.000 2.607 219 L HA 0.372 4.714 4.340 0.002 0.000 0.228 219 L C 1.064 178.143 176.870 0.349 0.000 1.123 219 L CA -0.297 54.731 54.840 0.314 0.000 0.890 219 L CB -0.441 41.722 42.059 0.173 0.000 1.103 219 L HN 0.403 nan 8.230 nan 0.000 0.468 220 G N 0.434 109.440 108.800 0.344 0.000 2.767 220 G HA2 -0.200 3.761 3.960 0.002 0.000 0.686 220 G HA3 -0.200 3.761 3.960 0.002 0.000 0.686 220 G C -0.186 174.875 174.900 0.268 0.000 1.213 220 G CA -0.773 44.509 45.100 0.303 0.000 0.803 220 G HN -0.019 nan 8.290 nan 0.000 0.603 221 T N 5.234 119.877 114.554 0.149 0.000 2.867 221 T HA 0.421 4.773 4.350 0.002 0.000 0.297 221 T C -1.139 173.367 174.700 -0.323 0.000 0.989 221 T CA 0.339 62.300 62.100 -0.232 0.000 1.159 221 T CB 0.900 69.733 68.868 -0.060 0.000 0.928 221 T HN 0.655 nan 8.240 nan 0.000 0.538 222 P HA 0.239 nan 4.420 nan 0.000 0.269 222 P C -0.734 176.432 177.300 -0.222 0.000 1.215 222 P CA -0.319 62.473 63.100 -0.514 0.000 0.780 222 P CB 0.697 31.953 31.700 -0.740 0.000 0.898 223 D N -0.412 119.928 120.400 -0.100 0.000 2.758 223 D HA 0.174 4.815 4.640 0.002 0.000 0.279 223 D C 0.808 177.072 176.300 -0.059 0.000 1.111 223 D CA -0.534 53.421 54.000 -0.075 0.000 1.109 223 D CB 0.179 40.960 40.800 -0.032 0.000 1.428 223 D HN 0.122 nan 8.370 nan 0.000 0.586 224 E N -0.450 119.704 120.200 -0.076 0.000 2.150 224 E HA -0.043 4.309 4.350 0.002 0.000 0.193 224 E C 2.040 178.655 176.600 0.026 0.000 0.985 224 E CA 0.525 56.894 56.400 -0.051 0.000 0.814 224 E CB -0.141 29.512 29.700 -0.077 0.000 0.752 224 E HN 0.316 nan 8.360 nan 0.000 0.466 225 V N 1.038 120.971 119.914 0.031 0.000 2.233 225 V HA -0.214 3.907 4.120 0.002 0.000 0.247 225 V C 2.467 178.626 176.094 0.107 0.000 1.050 225 V CA 1.705 64.040 62.300 0.058 0.000 1.010 225 V CB -0.565 31.285 31.823 0.044 0.000 0.637 225 V HN 0.120 nan 8.190 nan 0.000 0.444 226 V N -1.676 118.310 119.914 0.121 0.000 2.626 226 V HA -0.127 3.995 4.120 0.002 0.000 0.252 226 V C 0.621 176.905 176.094 0.316 0.000 1.067 226 V CA 1.371 63.781 62.300 0.183 0.000 1.081 226 V CB 0.112 32.025 31.823 0.150 0.000 0.686 226 V HN 0.761 nan 8.190 nan 0.000 0.468 227 W N 1.957 123.281 121.300 0.041 0.000 2.162 227 W HA 0.468 5.129 4.660 0.002 0.000 0.292 227 W C -3.075 173.443 176.519 -0.001 0.000 0.998 227 W CA -3.441 53.935 57.345 0.051 0.000 1.570 227 W CB 0.341 29.813 29.460 0.020 0.000 1.644 227 W HN 0.103 nan 8.180 nan 0.000 0.360 228 P HA 0.175 nan 4.420 nan 0.000 0.260 228 P C 0.925 178.230 177.300 0.009 0.000 1.172 228 P CA 2.732 65.899 63.100 0.111 0.000 0.760 228 P CB 0.574 32.353 31.700 0.132 0.000 0.773 229 G N 1.634 110.333 108.800 -0.168 0.000 2.194 229 G HA2 -0.317 3.644 3.960 0.002 0.000 0.236 229 G HA3 -0.317 3.644 3.960 0.002 0.000 0.236 229 G C 0.910 175.478 174.900 -0.554 0.000 0.987 229 G CA 0.208 45.148 45.100 -0.267 0.000 0.635 229 G HN 0.393 nan 8.290 nan 0.000 0.520 230 V N 0.196 119.587 119.914 -0.872 0.000 2.252 230 V HA -0.182 3.939 4.120 0.002 0.000 0.249 230 V C 3.084 178.605 176.094 -0.955 0.000 1.056 230 V CA 3.378 65.021 62.300 -1.096 0.000 1.022 230 V CB -2.031 29.200 31.823 -0.986 0.000 0.641 230 V HN 1.116 nan 8.190 nan 0.000 0.445 231 T N -2.402 111.553 114.554 -0.999 0.000 3.025 231 T HA -0.085 4.267 4.350 0.002 0.000 0.270 231 T C 1.526 175.872 174.700 -0.591 0.000 1.126 231 T CA 1.521 62.829 62.100 -1.320 0.000 1.105 231 T CB -0.433 67.979 68.868 -0.759 0.000 0.884 231 T HN 0.472 nan 8.240 nan 0.000 0.522 232 S N 0.696 116.157 115.700 -0.398 0.000 2.572 232 S HA 0.429 4.900 4.470 0.002 0.000 0.228 232 S C 0.441 174.949 174.600 -0.154 0.000 0.963 232 S CA -0.459 57.619 58.200 -0.203 0.000 0.939 232 S CB -0.231 62.870 63.200 -0.165 0.000 0.804 232 S HN 0.519 nan 8.310 nan 0.000 0.480 233 M N 2.039 121.533 119.600 -0.176 0.000 2.233 233 M HA 0.202 4.684 4.480 0.002 0.000 0.350 233 M C -1.677 174.619 176.300 -0.006 0.000 1.176 233 M CA -2.005 53.239 55.300 -0.093 0.000 1.150 233 M CB 0.291 32.813 32.600 -0.130 0.000 1.530 233 M HN -0.141 nan 8.290 nan 0.000 0.459 234 P HA -0.187 nan 4.420 nan 0.000 0.216 234 P C 0.157 177.457 177.300 0.001 0.000 1.154 234 P CA 1.502 64.590 63.100 -0.021 0.000 0.865 234 P CB 0.150 31.823 31.700 -0.046 0.000 0.789 235 D N -3.077 117.342 120.400 0.033 0.000 2.463 235 D HA 0.036 4.678 4.640 0.002 0.000 0.224 235 D C 0.104 176.467 176.300 0.106 0.000 1.174 235 D CA -0.291 53.735 54.000 0.043 0.000 0.829 235 D CB -0.120 40.702 40.800 0.036 0.000 0.993 235 D HN 0.236 nan 8.370 nan 0.000 0.497 236 Y N 1.955 122.250 120.300 -0.008 0.000 2.336 236 Y HA 0.179 4.731 4.550 0.002 0.000 0.331 236 Y C -0.220 175.511 175.900 -0.281 0.000 1.211 236 Y CA 0.038 58.131 58.100 -0.012 0.000 1.346 236 Y CB 0.640 39.068 38.460 -0.054 0.000 1.271 236 Y HN -0.360 nan 8.280 nan 0.000 0.538 237 K N 7.398 126.703 120.400 -1.824 0.000 2.545 237 K HA 0.272 4.593 4.320 0.002 0.000 0.252 237 K C -2.370 173.293 176.600 -1.563 0.000 0.948 237 K CA -1.813 53.547 56.287 -1.544 0.000 0.827 237 K CB 2.011 33.589 32.500 -1.538 0.000 1.128 237 K HN 0.377 nan 8.250 nan 0.000 0.429 238 P HA -0.161 nan 4.420 nan 0.000 0.225 238 P C 0.775 177.921 177.300 -0.257 0.000 1.148 238 P CA 0.892 63.810 63.100 -0.304 0.000 0.779 238 P CB 0.283 31.939 31.700 -0.073 0.000 0.780 239 S N -2.292 113.206 115.700 -0.336 0.000 2.603 239 S HA 0.026 4.498 4.470 0.002 0.000 0.220 239 S C 0.594 175.151 174.600 -0.071 0.000 0.967 239 S CA -0.325 57.767 58.200 -0.180 0.000 0.920 239 S CB -1.151 61.962 63.200 -0.145 0.000 0.773 239 S HN -0.160 nan 8.310 nan 0.000 0.529 240 F N 3.705 123.614 119.950 -0.069 0.000 2.623 240 F HA 0.279 4.807 4.527 0.002 0.000 0.386 240 F C -1.928 173.800 175.800 -0.120 0.000 1.068 240 F CA -2.258 55.773 58.000 0.053 0.000 1.265 240 F CB -0.821 38.289 39.000 0.183 0.000 1.026 240 F HN 0.099 nan 8.300 nan 0.000 0.568 241 P HA 0.046 nan 4.420 nan 0.000 0.267 241 P C -0.872 176.093 177.300 -0.557 0.000 1.200 241 P CA -0.139 62.575 63.100 -0.644 0.000 0.772 241 P CB 0.408 31.214 31.700 -1.490 0.000 0.855 242 K N 2.524 122.654 120.400 -0.451 0.000 2.290 242 K HA 0.201 4.523 4.320 0.002 0.000 0.250 242 K C -0.547 175.971 176.600 -0.136 0.000 1.092 242 K CA -0.288 55.889 56.287 -0.183 0.000 1.006 242 K CB 0.510 32.952 32.500 -0.097 0.000 1.549 242 K HN 0.485 nan 8.250 nan 0.000 0.436 243 W N 1.290 122.623 121.300 0.055 0.000 2.316 243 W HA 0.302 4.963 4.660 0.002 0.000 0.321 243 W C 0.480 177.037 176.519 0.064 0.000 1.203 243 W CA -1.032 56.351 57.345 0.063 0.000 1.214 243 W CB 0.961 30.481 29.460 0.099 0.000 1.169 243 W HN 0.420 nan 8.180 nan 0.000 0.561 244 A N 4.053 127.042 122.820 0.281 0.000 2.363 244 A HA 0.314 4.635 4.320 0.002 0.000 0.270 244 A C 0.444 178.146 177.584 0.197 0.000 1.121 244 A CA -0.576 51.573 52.037 0.187 0.000 0.800 244 A CB 0.243 19.319 19.000 0.127 0.000 1.052 244 A HN 0.686 nan 8.150 nan 0.000 0.493 245 R N 1.933 122.535 120.500 0.170 0.000 2.538 245 R HA 0.036 4.377 4.340 0.002 0.000 0.282 245 R C 0.472 176.858 176.300 0.143 0.000 1.009 245 R CA 0.279 56.480 56.100 0.169 0.000 1.063 245 R CB 0.341 30.722 30.300 0.134 0.000 0.945 245 R HN 0.891 nan 8.270 nan 0.000 0.414 246 Q N 2.708 122.605 119.800 0.161 0.000 2.317 246 Q HA 0.168 4.509 4.340 0.002 0.000 0.229 246 Q C -0.913 175.193 176.000 0.177 0.000 0.984 246 Q CA -0.846 55.038 55.803 0.135 0.000 0.911 246 Q CB 0.831 29.625 28.738 0.093 0.000 1.217 246 Q HN 0.451 nan 8.270 nan 0.000 0.501 247 D N 0.826 121.302 120.400 0.127 0.000 2.424 247 D HA 0.027 4.669 4.640 0.002 0.000 0.244 247 D C 0.082 176.536 176.300 0.257 0.000 1.134 247 D CA -0.131 53.950 54.000 0.136 0.000 0.881 247 D CB 0.317 41.158 40.800 0.070 0.000 1.191 247 D HN 0.434 nan 8.370 nan 0.000 0.445 248 F N 0.888 120.806 119.950 -0.054 0.000 2.451 248 F HA -0.130 4.398 4.527 0.002 0.000 0.299 248 F C 2.531 178.275 175.800 -0.093 0.000 1.101 248 F CA 0.491 58.438 58.000 -0.089 0.000 1.436 248 F CB -0.909 38.029 39.000 -0.103 0.000 1.074 248 F HN 0.293 nan 8.300 nan 0.000 0.553 249 S N -0.589 115.179 115.700 0.114 0.000 2.440 249 S HA -0.161 4.310 4.470 0.002 0.000 0.238 249 S C 1.810 176.405 174.600 -0.009 0.000 1.010 249 S CA 0.900 59.118 58.200 0.031 0.000 0.972 249 S CB -0.212 63.004 63.200 0.026 0.000 0.774 249 S HN 0.266 nan 8.310 nan 0.000 0.501 250 K N 0.662 121.059 120.400 -0.005 0.000 2.313 250 K HA 0.311 4.632 4.320 0.002 0.000 0.197 250 K C 2.133 178.673 176.600 -0.099 0.000 1.061 250 K CA 0.707 56.970 56.287 -0.040 0.000 0.980 250 K CB -0.596 31.896 32.500 -0.014 0.000 0.888 250 K HN 0.374 nan 8.250 nan 0.000 0.502 251 V N 1.369 121.199 119.914 -0.140 0.000 2.379 251 V HA -0.070 4.051 4.120 0.002 0.000 0.245 251 V C 1.243 177.134 176.094 -0.339 0.000 1.044 251 V CA 1.080 63.208 62.300 -0.286 0.000 1.036 251 V CB -0.056 31.480 31.823 -0.478 0.000 0.664 251 V HN -0.100 nan 8.190 nan 0.000 0.453 252 V N 0.924 120.651 119.914 -0.311 0.000 2.467 252 V HA 0.256 4.377 4.120 0.002 0.000 0.260 252 V C -1.875 174.109 176.094 -0.183 0.000 0.963 252 V CA -0.813 61.309 62.300 -0.298 0.000 0.856 252 V CB 0.986 32.546 31.823 -0.438 0.000 1.087 252 V HN 0.316 nan 8.190 nan 0.000 0.467 253 P HA -0.053 nan 4.420 nan 0.000 0.215 253 P C -1.278 175.982 177.300 -0.068 0.000 1.153 253 P CA 1.475 64.525 63.100 -0.083 0.000 0.853 253 P CB -0.707 30.949 31.700 -0.074 0.000 0.788 254 P HA -0.033 nan 4.420 nan 0.000 0.231 254 P C 0.138 177.419 177.300 -0.032 0.000 1.158 254 P CA 0.571 63.643 63.100 -0.048 0.000 0.763 254 P CB -0.160 31.510 31.700 -0.051 0.000 0.805 255 L N 1.771 122.957 121.223 -0.062 0.000 2.305 255 L HA 0.162 4.504 4.340 0.002 0.000 0.281 255 L C 0.721 177.596 176.870 0.008 0.000 1.085 255 L CA -0.637 54.178 54.840 -0.042 0.000 0.813 255 L CB 0.048 42.011 42.059 -0.160 0.000 1.157 255 L HN -0.007 nan 8.230 nan 0.000 0.436 256 D N 2.953 123.394 120.400 0.068 0.000 2.372 256 D HA -0.070 4.571 4.640 0.002 0.000 0.243 256 D C 0.582 176.928 176.300 0.077 0.000 1.297 256 D CA -0.275 53.774 54.000 0.081 0.000 0.958 256 D CB 0.601 41.473 40.800 0.121 0.000 1.114 256 D HN 0.723 nan 8.370 nan 0.000 0.496 257 E N -0.118 120.128 120.200 0.076 0.000 2.110 257 E HA -0.225 4.127 4.350 0.002 0.000 0.193 257 E C 0.954 177.615 176.600 0.102 0.000 0.988 257 E CA 1.090 57.532 56.400 0.069 0.000 0.804 257 E CB 0.042 29.774 29.700 0.054 0.000 0.745 257 E HN 0.332 nan 8.360 nan 0.000 0.458 258 D N 0.262 120.758 120.400 0.159 0.000 2.088 258 D HA -0.140 4.502 4.640 0.002 0.000 0.191 258 D C 1.917 178.309 176.300 0.154 0.000 0.992 258 D CA 1.696 55.857 54.000 0.268 0.000 0.831 258 D CB -0.915 40.102 40.800 0.363 0.000 0.973 258 D HN 0.385 nan 8.370 nan 0.000 0.447 259 G N 0.748 109.562 108.800 0.023 0.000 2.476 259 G HA2 -0.316 3.646 3.960 0.002 0.000 0.218 259 G HA3 -0.316 3.646 3.960 0.002 0.000 0.218 259 G C 1.710 176.482 174.900 -0.213 0.000 1.164 259 G CA 0.765 45.579 45.100 -0.477 0.000 0.768 259 G HN 0.217 nan 8.290 nan 0.000 0.560 260 R N 0.182 120.647 120.500 -0.059 0.000 2.083 260 R HA -0.109 4.232 4.340 0.002 0.000 0.237 260 R C 2.976 179.313 176.300 0.062 0.000 1.137 260 R CA 1.573 57.707 56.100 0.056 0.000 0.951 260 R CB -0.637 29.717 30.300 0.090 0.000 0.851 260 R HN 0.458 nan 8.270 nan 0.000 0.434 261 S N 1.002 116.724 115.700 0.036 0.000 2.359 261 S HA -0.167 4.304 4.470 0.002 0.000 0.224 261 S C 1.966 176.561 174.600 -0.008 0.000 1.035 261 S CA 1.343 59.587 58.200 0.072 0.000 1.018 261 S CB -0.228 63.109 63.200 0.228 0.000 0.876 261 S HN 0.255 nan 8.310 nan 0.000 0.448 262 L N 1.328 122.372 121.223 -0.298 0.000 1.994 262 L HA 0.052 4.393 4.340 0.002 0.000 0.208 262 L C 2.280 179.090 176.870 -0.100 0.000 1.071 262 L CA 1.979 56.517 54.840 -0.503 0.000 0.745 262 L CB -1.072 40.436 42.059 -0.919 0.000 0.892 262 L HN 0.473 nan 8.230 nan 0.000 0.431 263 L N -0.517 120.735 121.223 0.049 0.000 2.013 263 L HA -0.254 4.087 4.340 0.002 0.000 0.212 263 L C 2.811 179.779 176.870 0.163 0.000 1.073 263 L CA 2.333 57.248 54.840 0.125 0.000 0.753 263 L CB -1.122 40.889 42.059 -0.079 0.000 0.890 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.325 114.514 115.700 0.231 0.000 2.383 264 S HA -0.279 4.192 4.470 0.002 0.000 0.229 264 S C 1.927 176.576 174.600 0.083 0.000 1.030 264 S CA 1.598 59.874 58.200 0.127 0.000 1.002 264 S CB -0.478 62.615 63.200 -0.179 0.000 0.829 264 S HN 0.726 nan 8.310 nan 0.000 0.467 265 Q N -0.149 119.703 119.800 0.087 0.000 2.230 265 Q HA 0.120 4.461 4.340 0.002 0.000 0.202 265 Q C 2.187 178.261 176.000 0.123 0.000 0.963 265 Q CA 1.343 57.222 55.803 0.126 0.000 0.866 265 Q CB -0.218 28.585 28.738 0.109 0.000 0.931 265 Q HN 0.641 nan 8.270 nan 0.000 0.452 266 M N -0.347 119.301 119.600 0.080 0.000 2.492 266 M HA -0.014 4.468 4.480 0.002 0.000 0.262 266 M C 1.012 177.333 176.300 0.035 0.000 1.090 266 M CA 0.931 56.270 55.300 0.065 0.000 1.110 266 M CB 0.473 33.095 32.600 0.038 0.000 1.407 266 M HN 0.138 nan 8.290 nan 0.000 0.470 267 L N -1.267 119.961 121.223 0.009 0.000 3.122 267 L HA 0.205 4.546 4.340 0.002 0.000 0.274 267 L C 0.339 177.269 176.870 0.101 0.000 1.222 267 L CA -0.363 54.381 54.840 -0.159 0.000 1.028 267 L CB -0.012 41.858 42.059 -0.315 0.000 1.386 267 L HN 0.174 nan 8.230 nan 0.000 0.578 268 H N -0.141 118.973 119.070 0.073 0.000 2.964 268 H HA -0.061 4.496 4.556 0.002 0.000 0.328 268 H C 0.506 175.844 175.328 0.017 0.000 1.030 268 H CA 0.814 56.881 56.048 0.032 0.000 1.445 268 H CB 0.917 30.695 29.762 0.026 0.000 1.449 268 H HN 0.080 nan 8.280 nan 0.000 0.581 269 Y N 1.727 122.035 120.300 0.014 0.000 2.128 269 Y HA -0.209 4.342 4.550 0.002 0.000 0.284 269 Y C 1.483 176.801 175.900 -0.970 0.000 1.154 269 Y CA 1.648 59.541 58.100 -0.345 0.000 1.149 269 Y CB -0.098 38.233 38.460 -0.215 0.000 0.976 269 Y HN 0.588 nan 8.280 nan 0.000 0.505 270 D N 0.393 120.546 120.400 -0.411 0.000 2.339 270 D HA 0.042 4.684 4.640 0.002 0.000 0.256 270 D C -1.996 174.130 176.300 -0.289 0.000 1.214 270 D CA -2.018 51.574 54.000 -0.682 0.000 0.877 270 D CB 1.357 42.055 40.800 -0.171 0.000 1.111 270 D HN 0.031 nan 8.370 nan 0.000 0.478 271 P HA -0.093 nan 4.420 nan 0.000 0.217 271 P C 1.073 178.351 177.300 -0.035 0.000 1.150 271 P CA 0.731 63.790 63.100 -0.069 0.000 0.832 271 P CB 0.326 32.033 31.700 0.013 0.000 0.787 272 N N -0.466 118.217 118.700 -0.028 0.000 2.223 272 N HA -0.120 4.622 4.740 0.002 0.000 0.185 272 N C 1.410 176.871 175.510 -0.081 0.000 1.016 272 N CA 1.064 54.101 53.050 -0.022 0.000 0.863 272 N CB -0.182 38.316 38.487 0.019 0.000 0.983 272 N HN 0.184 nan 8.380 nan 0.000 0.429 273 K N 0.938 121.224 120.400 -0.190 0.000 2.361 273 K HA 0.052 4.373 4.320 0.002 0.000 0.196 273 K C 0.749 177.130 176.600 -0.366 0.000 1.039 273 K CA -0.144 55.924 56.287 -0.366 0.000 1.001 273 K CB 0.196 32.281 32.500 -0.692 0.000 0.795 273 K HN 0.161 nan 8.250 nan 0.000 0.495 274 R N 1.743 122.125 120.500 -0.197 0.000 2.585 274 R HA 0.048 4.389 4.340 0.002 0.000 0.275 274 R C 0.200 176.512 176.300 0.021 0.000 1.018 274 R CA 0.007 56.108 56.100 0.001 0.000 1.072 274 R CB 0.144 30.502 30.300 0.096 0.000 0.953 274 R HN 0.048 nan 8.270 nan 0.000 0.419 275 I N 3.082 123.688 120.570 0.060 0.000 2.836 275 I HA -0.044 4.127 4.170 0.002 0.000 0.285 275 I C 0.267 176.440 176.117 0.094 0.000 1.174 275 I CA 0.325 61.670 61.300 0.075 0.000 1.405 275 I CB 0.883 38.943 38.000 0.100 0.000 1.385 275 I HN 0.836 nan 8.210 nan 0.000 0.594 276 S N 5.486 121.245 115.700 0.098 0.000 2.617 276 S HA 0.374 4.846 4.470 0.002 0.000 0.269 276 S C 0.997 175.672 174.600 0.126 0.000 1.292 276 S CA -0.228 58.044 58.200 0.121 0.000 1.010 276 S CB 1.646 64.913 63.200 0.112 0.000 0.944 276 S HN 0.800 nan 8.310 nan 0.000 0.536 277 A N 1.819 124.722 122.820 0.139 0.000 1.908 277 A HA -0.133 4.188 4.320 0.002 0.000 0.218 277 A C 2.192 179.809 177.584 0.054 0.000 1.181 277 A CA 1.744 53.824 52.037 0.072 0.000 0.627 277 A CB -0.928 18.073 19.000 0.002 0.000 0.818 277 A HN 0.906 nan 8.150 nan 0.000 0.445 278 K N -0.552 119.893 120.400 0.075 0.000 2.020 278 K HA -0.200 4.122 4.320 0.002 0.000 0.212 278 K C 2.258 178.910 176.600 0.086 0.000 1.050 278 K CA 1.541 57.868 56.287 0.066 0.000 0.929 278 K CB -0.360 32.188 32.500 0.079 0.000 0.714 278 K HN 0.426 nan 8.250 nan 0.000 0.443 279 A N 0.783 123.666 122.820 0.104 0.000 1.930 279 A HA -0.073 4.248 4.320 0.002 0.000 0.217 279 A C 2.260 179.953 177.584 0.180 0.000 1.175 279 A CA 1.806 53.919 52.037 0.127 0.000 0.627 279 A CB -0.580 18.489 19.000 0.115 0.000 0.815 279 A HN 0.464 nan 8.150 nan 0.000 0.443 280 A N -0.155 122.777 122.820 0.185 0.000 1.972 280 A HA -0.053 4.268 4.320 0.002 0.000 0.219 280 A C 2.066 179.891 177.584 0.403 0.000 1.169 280 A CA 1.417 53.619 52.037 0.276 0.000 0.635 280 A CB -0.608 18.520 19.000 0.213 0.000 0.810 280 A HN 0.485 nan 8.150 nan 0.000 0.446 281 L N -1.051 120.301 121.223 0.216 0.000 2.265 281 L HA -0.186 4.156 4.340 0.002 0.000 0.215 281 L C 2.759 179.841 176.870 0.354 0.000 1.117 281 L CA 0.898 55.836 54.840 0.162 0.000 0.782 281 L CB -0.329 41.706 42.059 -0.040 0.000 0.914 281 L HN 0.449 nan 8.230 nan 0.000 0.441 282 A N -2.315 120.688 122.820 0.305 0.000 2.218 282 A HA -0.064 4.257 4.320 0.002 0.000 0.209 282 A C 1.042 178.802 177.584 0.294 0.000 1.168 282 A CA -0.067 52.127 52.037 0.262 0.000 0.804 282 A CB -0.536 18.565 19.000 0.168 0.000 0.834 282 A HN 0.310 nan 8.150 nan 0.000 0.482 283 H N 0.686 119.944 119.070 0.312 0.000 2.897 283 H HA 0.055 4.613 4.556 0.003 0.000 0.347 283 H C -1.641 173.803 175.328 0.194 0.000 1.068 283 H CA -0.900 55.285 56.048 0.229 0.000 1.426 283 H CB 1.102 30.989 29.762 0.208 0.000 1.410 283 H HN 0.036 nan 8.280 nan 0.000 0.597 284 P HA -0.187 nan 4.420 nan 0.000 0.218 284 P C 1.491 178.867 177.300 0.127 0.000 1.148 284 P CA 0.830 63.937 63.100 0.011 0.000 0.822 284 P CB -0.206 31.441 31.700 -0.090 0.000 0.784 285 F N -0.067 119.946 119.950 0.106 0.000 2.141 285 F HA -0.233 4.295 4.527 0.003 0.000 0.300 285 F C 1.520 177.143 175.800 -0.296 0.000 1.079 285 F CA 1.618 59.526 58.000 -0.154 0.000 1.264 285 F CB -0.809 37.948 39.000 -0.405 0.000 1.011 285 F HN -0.168 nan 8.300 nan 0.000 0.487 286 F N 0.702 120.688 119.950 0.059 0.000 2.797 286 F HA 0.037 4.565 4.527 0.002 0.000 0.302 286 F C 2.356 178.027 175.800 -0.217 0.000 1.130 286 F CA 0.481 58.377 58.000 -0.173 0.000 1.387 286 F CB -1.281 37.708 39.000 -0.018 0.000 1.107 286 F HN 0.176 nan 8.300 nan 0.000 0.577 287 Q N 1.095 120.902 119.800 0.011 0.000 2.096 287 Q HA -0.261 4.080 4.340 0.002 0.000 0.208 287 Q C 0.753 176.702 176.000 -0.085 0.000 0.993 287 Q CA 2.260 58.049 55.803 -0.024 0.000 0.862 287 Q CB -0.862 27.869 28.738 -0.012 0.000 0.915 287 Q HN 0.441 nan 8.270 nan 0.000 0.416 288 D N 0.810 121.132 120.400 -0.129 0.000 2.358 288 D HA 0.073 4.715 4.640 0.002 0.000 0.224 288 D C 0.370 176.563 176.300 -0.178 0.000 1.123 288 D CA -0.366 53.552 54.000 -0.136 0.000 0.833 288 D CB 0.017 40.748 40.800 -0.116 0.000 0.946 288 D HN 0.151 nan 8.370 nan 0.000 0.505 289 V N 1.634 121.402 119.914 -0.243 0.000 2.644 289 V HA 0.187 4.309 4.120 0.002 0.000 0.305 289 V C 0.550 176.510 176.094 -0.224 0.000 1.053 289 V CA 0.976 63.098 62.300 -0.297 0.000 1.186 289 V CB 0.391 31.872 31.823 -0.570 0.000 0.895 289 V HN 0.584 nan 8.190 nan 0.000 0.490 290 T N 3.716 118.176 114.554 -0.158 0.000 2.678 290 T HA 0.508 4.859 4.350 0.002 0.000 0.260 290 T C -0.302 174.354 174.700 -0.073 0.000 0.932 290 T CA -0.781 61.258 62.100 -0.103 0.000 1.043 290 T CB 1.502 70.323 68.868 -0.079 0.000 1.413 290 T HN 0.597 nan 8.240 nan 0.000 0.568 291 K N 1.991 122.362 120.400 -0.048 0.000 2.895 291 K HA 0.360 4.682 4.320 0.002 0.000 0.191 291 K C -2.836 173.737 176.600 -0.044 0.000 1.117 291 K CA -1.512 54.758 56.287 -0.029 0.000 0.988 291 K CB 0.695 33.195 32.500 -0.000 0.000 1.181 291 K HN 0.407 nan 8.250 nan 0.000 0.598 292 P HA 0.044 nan 4.420 nan 0.000 0.271 292 P C -0.445 176.812 177.300 -0.071 0.000 1.218 292 P CA -0.515 62.545 63.100 -0.068 0.000 0.780 292 P CB 0.878 32.528 31.700 -0.084 0.000 0.901 293 V N 5.400 125.285 119.914 -0.048 0.000 2.530 293 V HA 0.215 4.337 4.120 0.002 0.000 0.282 293 V C -1.634 174.441 176.094 -0.032 0.000 1.048 293 V CA -1.227 61.044 62.300 -0.048 0.000 0.997 293 V CB 0.652 32.450 31.823 -0.042 0.000 0.987 293 V HN 0.662 nan 8.190 nan 0.000 0.477 294 P HA 0.111 nan 4.420 nan 0.000 0.274 294 P C -0.583 176.793 177.300 0.126 0.000 1.231 294 P CA -0.347 62.795 63.100 0.070 0.000 0.790 294 P CB 0.447 32.136 31.700 -0.017 0.000 0.951 295 H N 2.602 121.763 119.070 0.151 0.000 2.878 295 H HA 0.175 4.732 4.556 0.002 0.000 0.290 295 H C 0.107 175.543 175.328 0.180 0.000 1.065 295 H CA 0.389 56.511 56.048 0.123 0.000 1.477 295 H CB 0.209 30.020 29.762 0.082 0.000 1.484 295 H HN 0.338 nan 8.280 nan 0.000 0.504 296 L N 3.961 125.137 121.223 -0.078 0.000 3.386 296 L HA 0.306 4.648 4.340 0.002 0.000 0.307 296 L C 0.809 177.691 176.870 0.020 0.000 1.235 296 L CA 0.184 55.078 54.840 0.089 0.000 1.056 296 L CB 0.498 42.603 42.059 0.077 0.000 1.453 296 L HN 0.680 nan 8.230 nan 0.000 0.615 297 R N 0.000 120.420 120.500 -0.133 0.000 2.786 297 R HA 0.000 4.341 4.340 0.002 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535