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 1pxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.312 0.000 1.302 2 E N 0.745 120.898 120.200 -0.078 0.000 2.461 2 E HA 0.011 4.365 4.350 0.007 0.000 0.196 2 E C -0.063 176.450 176.600 -0.145 0.000 1.129 2 E CA 0.712 57.064 56.400 -0.081 0.000 0.902 2 E CB -0.923 28.741 29.700 -0.060 0.000 0.963 2 E HN 0.665 nan 8.360 nan 0.000 0.503 3 N N -0.263 118.282 118.700 -0.259 0.000 2.299 3 N HA 0.153 4.897 4.740 0.007 0.000 0.187 3 N C -0.813 174.261 175.510 -0.726 0.000 1.099 3 N CA 0.143 52.886 53.050 -0.512 0.000 0.867 3 N CB 0.147 38.210 38.487 -0.707 0.000 0.974 3 N HN 0.042 nan 8.380 nan 0.000 0.477 4 F N 0.045 119.937 119.950 -0.097 0.000 2.561 4 F HA 0.476 5.008 4.527 0.007 0.000 0.321 4 F C 0.060 175.806 175.800 -0.091 0.000 1.065 4 F CA -1.181 56.765 58.000 -0.090 0.000 0.934 4 F CB 1.695 40.637 39.000 -0.098 0.000 1.215 4 F HN -0.291 nan 8.300 nan 0.000 0.471 5 Q N 2.808 122.678 119.800 0.117 0.000 2.413 5 Q HA 0.310 4.655 4.340 0.007 0.000 0.258 5 Q C -0.999 175.001 176.000 -0.001 0.000 1.037 5 Q CA -0.615 55.201 55.803 0.023 0.000 0.764 5 Q CB 0.803 29.538 28.738 -0.005 0.000 1.217 5 Q HN 0.462 nan 8.270 nan 0.000 0.490 6 K N 1.660 122.027 120.400 -0.054 0.000 2.561 6 K HA -0.021 4.303 4.320 0.007 0.000 0.280 6 K C 0.104 176.654 176.600 -0.084 0.000 0.975 6 K CA 0.175 56.387 56.287 -0.125 0.000 1.024 6 K CB 0.742 33.044 32.500 -0.331 0.000 0.883 6 K HN 0.429 nan 8.250 nan 0.000 0.496 7 V N 1.007 120.892 119.914 -0.048 0.000 3.250 7 V HA -0.005 4.119 4.120 0.007 0.000 0.240 7 V C -0.236 175.867 176.094 0.016 0.000 1.275 7 V CA 0.726 63.010 62.300 -0.027 0.000 1.206 7 V CB 0.090 31.882 31.823 -0.051 0.000 0.976 7 V HN 1.030 nan 8.190 nan 0.000 0.467 8 E N -0.649 119.603 120.200 0.087 0.000 2.419 8 E HA 0.217 4.572 4.350 0.007 0.000 0.285 8 E C -0.961 175.820 176.600 0.303 0.000 1.079 8 E CA -0.788 55.705 56.400 0.155 0.000 0.864 8 E CB 1.081 30.842 29.700 0.101 0.000 1.216 8 E HN 0.015 nan 8.360 nan 0.000 0.428 9 K N 3.373 123.964 120.400 0.318 0.000 2.165 9 K HA 0.075 4.400 4.320 0.007 0.000 0.270 9 K C 0.587 177.239 176.600 0.088 0.000 1.091 9 K CA -0.233 56.178 56.287 0.208 0.000 1.019 9 K CB 0.170 32.747 32.500 0.129 0.000 1.101 9 K HN 0.482 nan 8.250 nan 0.000 0.397 10 I N 2.239 122.860 120.570 0.085 0.000 2.439 10 I HA -0.069 4.106 4.170 0.007 0.000 0.251 10 I C 1.288 177.415 176.117 0.017 0.000 1.139 10 I CA 1.060 62.411 61.300 0.085 0.000 1.438 10 I CB -0.723 37.370 38.000 0.154 0.000 1.085 10 I HN 0.738 nan 8.210 nan 0.000 0.427 11 G N -0.259 108.515 108.800 -0.044 0.000 2.650 11 G HA2 0.461 4.426 3.960 0.007 0.000 0.310 11 G HA3 0.461 4.426 3.960 0.007 0.000 0.310 11 G C -1.250 173.587 174.900 -0.106 0.000 1.270 11 G CA -0.190 44.873 45.100 -0.061 0.000 0.810 11 G HN -0.013 nan 8.290 nan 0.000 0.493 12 E N -0.605 119.539 120.200 -0.093 0.000 3.124 12 E HA 0.441 4.796 4.350 0.007 0.000 0.331 12 E C 0.463 177.003 176.600 -0.099 0.000 1.139 12 E CA 0.172 56.507 56.400 -0.108 0.000 0.949 12 E CB 0.138 29.768 29.700 -0.117 0.000 1.423 12 E HN 0.845 nan 8.360 nan 0.000 0.388 13 G N -0.214 108.545 108.800 -0.068 0.000 2.631 13 G HA2 0.090 4.054 3.960 0.007 0.000 0.271 13 G HA3 0.090 4.054 3.960 0.007 0.000 0.271 13 G C 1.084 175.901 174.900 -0.139 0.000 1.302 13 G CA 0.318 45.366 45.100 -0.086 0.000 1.002 13 G HN 0.376 nan 8.290 nan 0.000 0.519 14 T N -2.779 111.596 114.554 -0.299 0.000 2.985 14 T HA -0.079 4.275 4.350 0.007 0.000 0.266 14 T C 1.850 176.383 174.700 -0.278 0.000 1.076 14 T CA 1.380 63.275 62.100 -0.342 0.000 1.135 14 T CB -0.290 68.288 68.868 -0.483 0.000 0.890 14 T HN 0.433 nan 8.240 nan 0.000 0.480 15 Y N 2.364 122.657 120.300 -0.013 0.000 2.286 15 Y HA 0.467 5.021 4.550 0.007 0.000 0.293 15 Y C 1.763 177.609 175.900 -0.091 0.000 1.124 15 Y CA 0.114 58.153 58.100 -0.102 0.000 1.178 15 Y CB -0.473 37.918 38.460 -0.115 0.000 1.010 15 Y HN 0.578 nan 8.280 nan 0.000 0.536 16 G N -1.224 107.669 108.800 0.156 0.000 2.340 16 G HA2 0.331 4.295 3.960 0.007 0.000 0.299 16 G HA3 0.331 4.295 3.960 0.007 0.000 0.299 16 G C -1.863 173.097 174.900 0.099 0.000 1.291 16 G CA -0.512 44.691 45.100 0.173 0.000 0.841 16 G HN -0.040 nan 8.290 nan 0.000 0.500 17 V N -0.505 119.439 119.914 0.049 0.000 2.834 17 V HA 0.660 4.784 4.120 0.007 0.000 0.301 17 V C -0.118 175.856 176.094 -0.201 0.000 1.066 17 V CA -0.302 61.919 62.300 -0.131 0.000 1.052 17 V CB 1.397 33.078 31.823 -0.237 0.000 1.021 17 V HN 0.788 nan 8.190 nan 0.000 0.480 18 V N 6.713 126.463 119.914 -0.273 0.000 2.448 18 V HA 0.529 4.654 4.120 0.007 0.000 0.295 18 V C -1.051 174.898 176.094 -0.242 0.000 1.025 18 V CA -0.615 61.590 62.300 -0.160 0.000 0.859 18 V CB 1.362 33.164 31.823 -0.035 0.000 0.988 18 V HN 0.828 nan 8.190 nan 0.000 0.431 19 Y N 1.980 122.331 120.300 0.086 0.000 2.562 19 Y HA 0.545 5.100 4.550 0.007 0.000 0.343 19 Y C 0.224 176.154 175.900 0.051 0.000 1.025 19 Y CA -1.237 56.901 58.100 0.064 0.000 1.082 19 Y CB 1.806 40.298 38.460 0.052 0.000 1.264 19 Y HN 0.515 nan 8.280 nan 0.000 0.478 20 K N 1.726 122.253 120.400 0.211 0.000 2.227 20 K HA 0.797 5.121 4.320 0.007 0.000 0.280 20 K C -1.118 175.467 176.600 -0.024 0.000 1.041 20 K CA -0.253 56.046 56.287 0.020 0.000 0.905 20 K CB 0.478 32.917 32.500 -0.102 0.000 1.068 20 K HN 0.801 nan 8.250 nan 0.000 0.470 21 A N 4.127 126.906 122.820 -0.070 0.000 2.423 21 A HA 0.562 4.886 4.320 0.007 0.000 0.304 21 A C -1.263 176.327 177.584 0.009 0.000 1.104 21 A CA -0.918 51.104 52.037 -0.024 0.000 0.757 21 A CB 1.436 20.410 19.000 -0.044 0.000 1.313 21 A HN 0.825 nan 8.150 nan 0.000 0.423 22 R N 1.929 122.486 120.500 0.094 0.000 2.358 22 R HA 0.170 4.514 4.340 0.007 0.000 0.309 22 R C -0.772 175.628 176.300 0.167 0.000 1.026 22 R CA -0.585 55.569 56.100 0.089 0.000 0.909 22 R CB 0.499 30.806 30.300 0.011 0.000 1.153 22 R HN 0.818 nan 8.270 nan 0.000 0.515 23 N N 3.969 122.810 118.700 0.235 0.000 2.394 23 N HA -0.084 4.660 4.740 0.007 0.000 0.282 23 N C 0.232 175.675 175.510 -0.112 0.000 1.351 23 N CA 0.680 53.730 53.050 -0.001 0.000 0.936 23 N CB 0.748 39.270 38.487 0.058 0.000 1.274 23 N HN 0.634 nan 8.380 nan 0.000 0.489 24 K N 2.078 122.364 120.400 -0.189 0.000 2.293 24 K HA -0.213 4.112 4.320 0.007 0.000 0.204 24 K C 1.309 177.838 176.600 -0.117 0.000 1.045 24 K CA 0.964 57.171 56.287 -0.134 0.000 0.933 24 K CB 0.121 32.532 32.500 -0.149 0.000 0.736 24 K HN 0.446 nan 8.250 nan 0.000 0.463 25 L N 0.213 121.350 121.223 -0.143 0.000 2.255 25 L HA -0.070 4.274 4.340 0.007 0.000 0.196 25 L C 2.236 179.068 176.870 -0.063 0.000 1.202 25 L CA 2.016 56.796 54.840 -0.101 0.000 0.819 25 L CB -1.170 40.821 42.059 -0.114 0.000 1.006 25 L HN 0.174 nan 8.230 nan 0.000 0.480 26 T N -2.180 112.342 114.554 -0.053 0.000 2.946 26 T HA 0.040 4.395 4.350 0.007 0.000 0.271 26 T C 1.556 176.250 174.700 -0.009 0.000 1.104 26 T CA 0.991 63.078 62.100 -0.021 0.000 1.114 26 T CB -1.055 67.811 68.868 -0.003 0.000 0.867 26 T HN 0.986 nan 8.240 nan 0.000 0.513 27 G N 2.036 110.827 108.800 -0.015 0.000 2.189 27 G HA2 -0.328 3.636 3.960 0.007 0.000 0.267 27 G HA3 -0.328 3.636 3.960 0.007 0.000 0.267 27 G C -0.082 174.829 174.900 0.017 0.000 0.975 27 G CA 0.352 45.450 45.100 -0.003 0.000 0.644 27 G HN 1.061 nan 8.290 nan 0.000 0.537 28 E N 0.146 120.368 120.200 0.037 0.000 2.415 28 E HA 0.437 4.792 4.350 0.007 0.000 0.262 28 E C -0.027 176.610 176.600 0.061 0.000 1.038 28 E CA -0.573 55.859 56.400 0.054 0.000 0.921 28 E CB 1.546 31.289 29.700 0.072 0.000 0.950 28 E HN 0.152 nan 8.360 nan 0.000 0.438 29 V N 3.667 123.597 119.914 0.027 0.000 2.465 29 V HA 0.289 4.414 4.120 0.007 0.000 0.279 29 V C 0.380 176.482 176.094 0.014 0.000 1.045 29 V CA -0.331 61.937 62.300 -0.054 0.000 0.938 29 V CB 0.942 32.648 31.823 -0.195 0.000 0.986 29 V HN 0.644 nan 8.190 nan 0.000 0.467 30 V N 2.464 122.375 119.914 -0.005 0.000 3.158 30 V HA 1.018 5.143 4.120 0.007 0.000 0.311 30 V C -0.246 175.916 176.094 0.114 0.000 1.181 30 V CA -1.033 61.318 62.300 0.085 0.000 1.054 30 V CB 2.095 33.925 31.823 0.013 0.000 1.085 30 V HN 0.978 nan 8.190 nan 0.000 0.446 31 A N 1.901 124.853 122.820 0.220 0.000 2.258 31 A HA 0.789 5.114 4.320 0.007 0.000 0.316 31 A C -0.874 176.811 177.584 0.168 0.000 1.279 31 A CA -0.430 51.762 52.037 0.259 0.000 0.876 31 A CB 0.658 19.835 19.000 0.296 0.000 1.170 31 A HN 1.179 nan 8.150 nan 0.000 0.520 32 L N 3.533 124.817 121.223 0.102 0.000 2.260 32 L HA 0.366 4.711 4.340 0.007 0.000 0.289 32 L C -0.234 176.746 176.870 0.183 0.000 1.057 32 L CA 0.190 55.068 54.840 0.063 0.000 0.811 32 L CB 0.681 42.737 42.059 -0.004 0.000 1.184 32 L HN 0.531 nan 8.230 nan 0.000 0.429 33 K N 5.899 126.425 120.400 0.210 0.000 2.347 33 K HA 0.235 4.559 4.320 0.007 0.000 0.262 33 K C -0.636 176.057 176.600 0.155 0.000 1.052 33 K CA -0.567 55.839 56.287 0.198 0.000 0.946 33 K CB 1.386 34.056 32.500 0.283 0.000 1.220 33 K HN 0.435 nan 8.250 nan 0.000 0.450 34 K N 5.395 125.865 120.400 0.117 0.000 2.285 34 K HA 0.280 4.604 4.320 0.007 0.000 0.286 34 K C -0.533 175.970 176.600 -0.162 0.000 1.072 34 K CA -0.241 56.000 56.287 -0.076 0.000 0.913 34 K CB 0.413 32.915 32.500 0.004 0.000 1.067 34 K HN 0.495 nan 8.250 nan 0.000 0.479 45 P HA 0.181 nan 4.420 nan 0.000 0.265 45 P C 1.218 178.551 177.300 0.056 0.000 1.193 45 P CA 0.824 63.963 63.100 0.064 0.000 0.765 45 P CB 1.448 33.184 31.700 0.060 0.000 0.823 46 S N 1.390 117.124 115.700 0.058 0.000 2.402 46 S HA -0.230 4.244 4.470 0.007 0.000 0.233 46 S C 1.931 176.541 174.600 0.017 0.000 1.030 46 S CA 1.884 60.114 58.200 0.049 0.000 1.003 46 S CB -1.497 61.731 63.200 0.046 0.000 0.813 46 S HN 0.677 nan 8.310 nan 0.000 0.477 47 T N 1.852 116.411 114.554 0.009 0.000 2.665 47 T HA -0.110 4.244 4.350 0.007 0.000 0.268 47 T C 1.946 176.612 174.700 -0.056 0.000 1.035 47 T CA 2.012 64.103 62.100 -0.015 0.000 1.151 47 T CB -0.991 67.873 68.868 -0.006 0.000 0.862 47 T HN 0.655 nan 8.240 nan 0.000 0.438 48 A N 1.735 124.519 122.820 -0.062 0.000 1.877 48 A HA 0.028 4.352 4.320 0.007 0.000 0.216 48 A C 2.360 179.841 177.584 -0.171 0.000 1.186 48 A CA 1.587 53.514 52.037 -0.182 0.000 0.620 48 A CB -0.732 18.237 19.000 -0.052 0.000 0.822 48 A HN 0.562 nan 8.150 nan 0.000 0.443 49 I N -0.057 120.473 120.570 -0.066 0.000 2.151 49 I HA -0.258 3.916 4.170 0.007 0.000 0.243 49 I C 2.577 178.668 176.117 -0.044 0.000 1.080 49 I CA 1.690 62.966 61.300 -0.039 0.000 1.339 49 I CB -1.345 36.670 38.000 0.025 0.000 1.039 49 I HN 0.381 nan 8.210 nan 0.000 0.409 50 R N 0.146 120.623 120.500 -0.038 0.000 2.092 50 R HA -0.182 4.162 4.340 0.007 0.000 0.231 50 R C 2.211 178.476 176.300 -0.057 0.000 1.119 50 R CA 1.093 57.173 56.100 -0.033 0.000 0.970 50 R CB -0.180 30.106 30.300 -0.023 0.000 0.864 50 R HN 0.267 nan 8.270 nan 0.000 0.440 51 E N 1.029 121.171 120.200 -0.097 0.000 2.015 51 E HA -0.147 4.207 4.350 0.007 0.000 0.191 51 E C 1.865 178.380 176.600 -0.142 0.000 0.991 51 E CA 1.266 57.589 56.400 -0.128 0.000 0.802 51 E CB -0.190 29.394 29.700 -0.194 0.000 0.759 51 E HN 0.444 nan 8.360 nan 0.000 0.447 52 I N -1.878 118.572 120.570 -0.200 0.000 2.916 52 I HA -0.050 4.125 4.170 0.007 0.000 0.267 52 I C 1.677 177.743 176.117 -0.085 0.000 1.263 52 I CA 0.943 62.146 61.300 -0.162 0.000 1.471 52 I CB 0.033 37.926 38.000 -0.179 0.000 1.089 52 I HN -0.140 nan 8.210 nan 0.000 0.468 53 S N 1.341 117.002 115.700 -0.065 0.000 2.439 53 S HA 0.239 4.714 4.470 0.007 0.000 0.224 53 S C 1.889 176.474 174.600 -0.025 0.000 1.029 53 S CA 0.481 58.659 58.200 -0.037 0.000 0.946 53 S CB -0.105 63.083 63.200 -0.020 0.000 0.797 53 S HN 0.441 nan 8.310 nan 0.000 0.504 54 L N 1.233 122.441 121.223 -0.026 0.000 2.201 54 L HA -0.003 4.342 4.340 0.007 0.000 0.212 54 L C 1.847 178.715 176.870 -0.002 0.000 1.105 54 L CA 0.802 55.637 54.840 -0.009 0.000 0.775 54 L CB -0.631 41.423 42.059 -0.009 0.000 0.913 54 L HN 0.299 nan 8.230 nan 0.000 0.440 55 L N -0.239 120.979 121.223 -0.008 0.000 2.201 55 L HA -0.163 4.182 4.340 0.007 0.000 0.212 55 L C 2.442 179.320 176.870 0.013 0.000 1.105 55 L CA 1.003 55.850 54.840 0.012 0.000 0.775 55 L CB -0.497 41.578 42.059 0.026 0.000 0.913 55 L HN 0.221 nan 8.230 nan 0.000 0.440 56 K N -0.047 120.349 120.400 -0.007 0.000 2.211 56 K HA -0.162 4.163 4.320 0.007 0.000 0.204 56 K C 1.529 178.133 176.600 0.007 0.000 1.047 56 K CA 0.927 57.207 56.287 -0.012 0.000 0.935 56 K CB -0.029 32.458 32.500 -0.021 0.000 0.728 56 K HN 0.255 nan 8.250 nan 0.000 0.452 57 E N 0.459 120.669 120.200 0.017 0.000 2.474 57 E HA -0.001 4.353 4.350 0.007 0.000 0.194 57 E C 0.088 176.719 176.600 0.052 0.000 1.041 57 E CA 0.068 56.487 56.400 0.031 0.000 0.874 57 E CB 0.185 29.907 29.700 0.035 0.000 0.914 57 E HN 0.102 nan 8.360 nan 0.000 0.498 58 L N 2.923 124.175 121.223 0.049 0.000 2.387 58 L HA 0.155 4.499 4.340 0.007 0.000 0.267 58 L C -0.663 176.260 176.870 0.089 0.000 1.197 58 L CA -0.019 54.881 54.840 0.100 0.000 1.070 58 L CB -0.307 41.772 42.059 0.034 0.000 1.349 58 L HN -0.209 nan 8.230 nan 0.000 0.422 59 N N 2.764 121.482 118.700 0.030 0.000 2.430 59 N HA 0.402 5.147 4.740 0.007 0.000 0.292 59 N C -1.212 174.076 175.510 -0.369 0.000 1.051 59 N CA -0.496 52.491 53.050 -0.106 0.000 0.917 59 N CB 1.559 40.005 38.487 -0.069 0.000 1.164 59 N HN 0.569 nan 8.380 nan 0.000 0.484 60 H N 0.507 119.291 119.070 -0.477 0.000 3.112 60 H HA 0.211 4.771 4.556 0.007 0.000 0.347 60 H C -2.114 173.018 175.328 -0.327 0.000 1.188 60 H CA -0.984 54.693 56.048 -0.619 0.000 1.240 60 H CB 2.073 31.247 29.762 -0.980 0.000 1.920 60 H HN 0.243 nan 8.280 nan 0.000 0.535 61 P HA -0.113 nan 4.420 nan 0.000 0.221 61 P C -0.179 177.039 177.300 -0.138 0.000 1.145 61 P CA 1.265 64.173 63.100 -0.320 0.000 0.795 61 P CB 0.303 31.784 31.700 -0.365 0.000 0.775 62 N N -0.854 117.879 118.700 0.055 0.000 2.235 62 N HA 0.222 4.967 4.740 0.007 0.000 0.209 62 N C 0.106 175.656 175.510 0.066 0.000 1.122 62 N CA -0.103 53.011 53.050 0.107 0.000 0.845 62 N CB 0.215 38.792 38.487 0.151 0.000 1.004 62 N HN 0.175 nan 8.380 nan 0.000 0.499 63 I N 0.932 121.527 120.570 0.041 0.000 2.406 63 I HA 0.220 4.394 4.170 0.007 0.000 0.290 63 I C -0.190 175.947 176.117 0.034 0.000 0.999 63 I CA -1.098 60.213 61.300 0.018 0.000 1.124 63 I CB 2.170 40.133 38.000 -0.061 0.000 1.289 63 I HN -0.235 nan 8.210 nan 0.000 0.441 64 V N 6.796 126.743 119.914 0.055 0.000 2.452 64 V HA -0.093 4.031 4.120 0.007 0.000 0.286 64 V C 0.854 177.055 176.094 0.178 0.000 0.995 64 V CA 0.175 62.512 62.300 0.063 0.000 1.116 64 V CB -0.047 31.761 31.823 -0.025 0.000 0.954 64 V HN 0.671 nan 8.190 nan 0.000 0.473 65 K N 4.908 125.394 120.400 0.143 0.000 2.453 65 K HA 0.013 4.338 4.320 0.007 0.000 0.280 65 K C -0.216 176.525 176.600 0.234 0.000 1.045 65 K CA -0.513 55.860 56.287 0.144 0.000 1.059 65 K CB 0.246 32.789 32.500 0.071 0.000 0.901 65 K HN 0.522 nan 8.250 nan 0.000 0.475 66 L N 7.648 128.959 121.223 0.147 0.000 2.356 66 L HA 0.109 4.453 4.340 0.007 0.000 0.282 66 L C 0.618 177.403 176.870 -0.141 0.000 1.132 66 L CA 0.288 55.046 54.840 -0.137 0.000 0.923 66 L CB 0.055 42.019 42.059 -0.157 0.000 1.278 66 L HN 0.845 nan 8.230 nan 0.000 0.436 67 L N 2.429 123.579 121.223 -0.121 0.000 1.955 67 L HA -0.064 4.281 4.340 0.007 0.000 0.213 67 L C 0.460 177.288 176.870 -0.069 0.000 1.072 67 L CA 1.335 56.142 54.840 -0.055 0.000 0.755 67 L CB -0.243 41.812 42.059 -0.008 0.000 0.888 67 L HN 0.603 nan 8.230 nan 0.000 0.432 68 D N -2.574 117.759 120.400 -0.113 0.000 2.664 68 D HA 0.491 5.136 4.640 0.007 0.000 0.292 68 D C -1.226 175.013 176.300 -0.102 0.000 1.214 68 D CA -0.312 53.648 54.000 -0.067 0.000 0.932 68 D CB 3.080 43.889 40.800 0.016 0.000 1.420 68 D HN -0.300 nan 8.370 nan 0.000 0.471 69 V N 1.401 121.296 119.914 -0.031 0.000 2.577 69 V HA 0.380 4.504 4.120 0.007 0.000 0.303 69 V C -0.758 175.381 176.094 0.076 0.000 1.042 69 V CA -0.734 61.564 62.300 -0.004 0.000 0.872 69 V CB 1.978 33.794 31.823 -0.012 0.000 0.998 69 V HN 0.364 nan 8.190 nan 0.000 0.423 70 I N 3.880 124.532 120.570 0.138 0.000 2.390 70 I HA 0.375 4.549 4.170 0.007 0.000 0.283 70 I C -0.125 176.171 176.117 0.299 0.000 1.016 70 I CA -0.217 61.210 61.300 0.212 0.000 1.151 70 I CB 1.001 39.141 38.000 0.233 0.000 1.293 70 I HN 0.755 nan 8.210 nan 0.000 0.458 71 H N 5.779 124.923 119.070 0.122 0.000 2.683 71 H HA 0.408 4.968 4.556 0.007 0.000 0.270 71 H C -0.469 174.917 175.328 0.097 0.000 1.201 71 H CA -0.307 55.800 56.048 0.097 0.000 1.277 71 H CB 0.640 30.438 29.762 0.061 0.000 1.400 71 H HN 0.648 nan 8.280 nan 0.000 0.504 72 T N 1.460 116.165 114.554 0.251 0.000 2.797 72 T HA 0.134 4.488 4.350 0.007 0.000 0.279 72 T C 0.081 174.837 174.700 0.094 0.000 0.991 72 T CA -0.887 61.286 62.100 0.122 0.000 0.979 72 T CB 1.356 70.330 68.868 0.177 0.000 0.943 72 T HN 0.777 nan 8.240 nan 0.000 0.444 73 E N 1.868 122.068 120.200 0.000 0.000 2.106 73 E HA -0.345 4.009 4.350 0.007 0.000 0.175 73 E C -0.379 176.243 176.600 0.038 0.000 1.448 73 E CA 0.654 57.055 56.400 0.003 0.000 0.672 73 E CB -2.509 27.210 29.700 0.032 0.000 1.057 73 E HN 0.821 nan 8.360 nan 0.000 0.321 74 N N 0.236 118.957 118.700 0.036 0.000 2.716 74 N HA -0.196 4.548 4.740 0.007 0.000 0.250 74 N C -1.356 174.245 175.510 0.151 0.000 1.033 74 N CA 1.734 54.914 53.050 0.218 0.000 0.727 74 N CB -0.183 38.373 38.487 0.115 0.000 0.950 74 N HN 0.463 nan 8.380 nan 0.000 0.541 75 K N 0.458 120.965 120.400 0.179 0.000 2.463 75 K HA 0.414 4.738 4.320 0.007 0.000 0.255 75 K C -0.793 175.765 176.600 -0.069 0.000 0.942 75 K CA -0.786 55.471 56.287 -0.050 0.000 0.814 75 K CB 1.980 34.436 32.500 -0.073 0.000 1.122 75 K HN 0.050 nan 8.250 nan 0.000 0.425 76 L N 4.157 125.231 121.223 -0.249 0.000 2.264 76 L HA 0.360 4.704 4.340 0.007 0.000 0.287 76 L C -1.397 175.340 176.870 -0.223 0.000 1.039 76 L CA -0.419 54.304 54.840 -0.195 0.000 0.829 76 L CB 0.076 42.001 42.059 -0.224 0.000 1.211 76 L HN 0.383 nan 8.230 nan 0.000 0.427 77 Y N 5.360 125.669 120.300 0.015 0.000 2.328 77 Y HA 0.533 5.087 4.550 0.007 0.000 0.337 77 Y C -0.259 175.622 175.900 -0.032 0.000 1.008 77 Y CA -0.511 57.593 58.100 0.006 0.000 1.129 77 Y CB 1.321 39.795 38.460 0.024 0.000 1.185 77 Y HN 0.359 nan 8.280 nan 0.000 0.476 78 L N 4.622 125.907 121.223 0.103 0.000 2.313 78 L HA 0.557 4.902 4.340 0.007 0.000 0.283 78 L C -0.902 175.875 176.870 -0.155 0.000 1.013 78 L CA -1.050 53.743 54.840 -0.079 0.000 0.816 78 L CB 1.451 43.477 42.059 -0.056 0.000 1.236 78 L HN 0.318 nan 8.230 nan 0.000 0.419 79 V N 4.067 123.800 119.914 -0.301 0.000 2.350 79 V HA 0.417 4.541 4.120 0.007 0.000 0.276 79 V C -0.311 175.583 176.094 -0.334 0.000 1.028 79 V CA -0.235 61.916 62.300 -0.249 0.000 0.860 79 V CB 1.098 32.796 31.823 -0.208 0.000 0.990 79 V HN 0.386 nan 8.190 nan 0.000 0.453 80 F N 2.236 122.187 119.950 0.002 0.000 2.575 80 F HA 0.507 5.038 4.527 0.007 0.000 0.330 80 F C 0.759 176.587 175.800 0.048 0.000 1.056 80 F CA -1.061 56.955 58.000 0.027 0.000 0.964 80 F CB 1.312 40.331 39.000 0.032 0.000 1.258 80 F HN 0.603 nan 8.300 nan 0.000 0.484 81 E N 0.645 121.005 120.200 0.265 0.000 2.404 81 E HA 0.177 4.531 4.350 0.007 0.000 0.261 81 E C -1.350 175.374 176.600 0.207 0.000 1.074 81 E CA -0.383 56.130 56.400 0.187 0.000 0.917 81 E CB 0.863 30.639 29.700 0.126 0.000 0.965 81 E HN 0.456 nan 8.360 nan 0.000 0.433 82 F N 2.187 122.156 119.950 0.032 0.000 2.421 82 F HA 0.447 4.978 4.527 0.008 0.000 0.337 82 F C -1.435 174.340 175.800 -0.042 0.000 1.105 82 F CA -0.930 57.057 58.000 -0.021 0.000 1.049 82 F CB 0.824 39.785 39.000 -0.064 0.000 1.139 82 F HN 0.358 nan 8.300 nan 0.000 0.479 83 L N 5.831 126.492 121.223 -0.937 0.000 2.386 83 L HA 0.323 4.668 4.340 0.007 0.000 0.271 83 L C 0.239 176.479 176.870 -1.049 0.000 0.993 83 L CA -0.483 53.966 54.840 -0.652 0.000 0.819 83 L CB 1.854 43.718 42.059 -0.325 0.000 1.294 83 L HN 0.614 nan 8.230 nan 0.000 0.414 84 H N -0.047 118.708 119.070 -0.525 0.000 2.559 84 H HA 0.153 4.714 4.556 0.007 0.000 0.273 84 H C 0.006 175.232 175.328 -0.171 0.000 1.000 84 H CA 0.562 56.449 56.048 -0.269 0.000 1.195 84 H CB 0.202 29.963 29.762 -0.001 0.000 1.368 84 H HN 0.484 nan 8.280 nan 0.000 0.592 85 Q N 0.617 120.351 119.800 -0.109 0.000 2.479 85 Q HA 0.188 4.533 4.340 0.007 0.000 0.276 85 Q C -1.752 174.190 176.000 -0.098 0.000 0.989 85 Q CA -1.001 54.767 55.803 -0.059 0.000 0.864 85 Q CB 1.811 30.549 28.738 -0.000 0.000 1.444 85 Q HN 0.287 nan 8.270 nan 0.000 0.388 86 D N 1.283 121.652 120.400 -0.052 0.000 2.326 86 D HA 0.204 4.848 4.640 0.007 0.000 0.248 86 D C 0.604 176.911 176.300 0.012 0.000 1.001 86 D CA -0.736 53.228 54.000 -0.060 0.000 0.961 86 D CB 0.956 41.719 40.800 -0.062 0.000 1.183 86 D HN 0.457 nan 8.370 nan 0.000 0.502 87 L N 0.378 121.601 121.223 -0.001 0.000 2.046 87 L HA -0.104 4.241 4.340 0.007 0.000 0.208 87 L C 2.010 178.963 176.870 0.139 0.000 1.077 87 L CA 1.882 56.783 54.840 0.103 0.000 0.747 87 L CB -0.826 41.257 42.059 0.039 0.000 0.896 87 L HN 0.554 nan 8.230 nan 0.000 0.432 88 K N 0.151 120.590 120.400 0.065 0.000 2.044 88 K HA -0.266 4.059 4.320 0.007 0.000 0.210 88 K C 2.199 178.853 176.600 0.090 0.000 1.049 88 K CA 1.954 58.283 56.287 0.070 0.000 0.927 88 K CB -0.373 32.147 32.500 0.033 0.000 0.713 88 K HN 0.144 nan 8.250 nan 0.000 0.443 89 K N -0.397 120.060 120.400 0.096 0.000 2.057 89 K HA -0.056 4.269 4.320 0.007 0.000 0.206 89 K C 1.991 178.695 176.600 0.173 0.000 1.050 89 K CA 1.362 57.715 56.287 0.111 0.000 0.935 89 K CB -0.761 31.798 32.500 0.099 0.000 0.715 89 K HN 0.212 nan 8.250 nan 0.000 0.439 90 F N 0.601 120.579 119.950 0.046 0.000 2.134 90 F HA -0.082 4.449 4.527 0.007 0.000 0.299 90 F C 2.086 177.930 175.800 0.073 0.000 1.097 90 F CA 1.629 59.671 58.000 0.070 0.000 1.264 90 F CB -0.403 38.651 39.000 0.092 0.000 1.001 90 F HN 0.044 nan 8.300 nan 0.000 0.479 91 M N 0.046 119.669 119.600 0.039 0.000 2.108 91 M HA -0.235 4.250 4.480 0.007 0.000 0.261 91 M C 1.682 177.939 176.300 -0.072 0.000 1.066 91 M CA 2.071 57.332 55.300 -0.066 0.000 1.107 91 M CB -0.376 32.254 32.600 0.050 0.000 1.356 91 M HN 0.012 nan 8.290 nan 0.000 0.406 92 D N 0.030 120.427 120.400 -0.005 0.000 2.144 92 D HA -0.056 4.589 4.640 0.007 0.000 0.200 92 D C 1.748 178.032 176.300 -0.026 0.000 0.978 92 D CA 1.490 55.489 54.000 -0.001 0.000 0.833 92 D CB -0.217 40.602 40.800 0.032 0.000 0.961 92 D HN 0.425 nan 8.370 nan 0.000 0.470 93 A N -0.016 122.787 122.820 -0.027 0.000 2.206 93 A HA 0.030 4.354 4.320 0.007 0.000 0.211 93 A C 1.720 179.235 177.584 -0.115 0.000 1.158 93 A CA 0.625 52.646 52.037 -0.026 0.000 0.761 93 A CB 0.129 19.168 19.000 0.066 0.000 0.801 93 A HN 0.059 nan 8.150 nan 0.000 0.473 94 S N -0.866 114.703 115.700 -0.219 0.000 2.663 94 S HA 0.426 4.900 4.470 0.007 0.000 0.243 94 S C 1.611 176.115 174.600 -0.160 0.000 1.009 94 S CA 0.220 58.261 58.200 -0.265 0.000 0.988 94 S CB 0.508 63.397 63.200 -0.518 0.000 0.896 94 S HN 0.672 nan 8.310 nan 0.000 0.502 95 A N 2.065 124.822 122.820 -0.105 0.000 1.883 95 A HA -0.071 4.253 4.320 0.007 0.000 0.217 95 A C 1.886 179.434 177.584 -0.061 0.000 1.186 95 A CA 1.358 53.354 52.037 -0.069 0.000 0.624 95 A CB -0.654 18.320 19.000 -0.042 0.000 0.822 95 A HN 0.515 nan 8.150 nan 0.000 0.444 96 L N -0.665 120.523 121.223 -0.058 0.000 2.093 96 L HA -0.115 4.230 4.340 0.007 0.000 0.208 96 L C 2.771 179.610 176.870 -0.052 0.000 1.085 96 L CA 1.853 56.664 54.840 -0.048 0.000 0.755 96 L CB -0.805 41.228 42.059 -0.042 0.000 0.904 96 L HN 0.663 nan 8.230 nan 0.000 0.435 97 T N -3.814 110.701 114.554 -0.064 0.000 3.000 97 T HA 0.422 4.777 4.350 0.007 0.000 0.248 97 T C 1.008 175.670 174.700 -0.064 0.000 1.034 97 T CA 0.318 62.382 62.100 -0.059 0.000 1.060 97 T CB 0.540 69.372 68.868 -0.060 0.000 0.983 97 T HN 0.446 nan 8.240 nan 0.000 0.482 98 G N 1.487 110.234 108.800 -0.089 0.000 2.758 98 G HA2 -0.065 3.899 3.960 0.007 0.000 0.686 98 G HA3 -0.065 3.899 3.960 0.007 0.000 0.686 98 G C -0.641 174.199 174.900 -0.100 0.000 1.389 98 G CA -0.620 44.426 45.100 -0.090 0.000 0.845 98 G HN 0.657 nan 8.290 nan 0.000 0.572 99 I N 1.815 122.332 120.570 -0.088 0.000 2.441 99 I HA 0.251 4.425 4.170 0.007 0.000 0.287 99 I C -1.654 174.464 176.117 0.002 0.000 1.049 99 I CA -1.687 59.583 61.300 -0.051 0.000 1.381 99 I CB 1.141 39.149 38.000 0.014 0.000 1.409 99 I HN 0.218 nan 8.210 nan 0.000 0.523 100 P HA -0.040 nan 4.420 nan 0.000 0.264 100 P C 0.603 177.915 177.300 0.020 0.000 1.193 100 P CA -0.292 62.814 63.100 0.010 0.000 0.763 100 P CB 0.632 32.337 31.700 0.007 0.000 0.810 101 L N 7.792 129.037 121.223 0.037 0.000 2.010 101 L HA -0.179 4.165 4.340 0.007 0.000 0.219 101 L C -0.925 175.968 176.870 0.037 0.000 1.077 101 L CA 2.700 57.584 54.840 0.073 0.000 0.773 101 L CB -2.203 39.901 42.059 0.076 0.000 0.892 101 L HN 0.401 nan 8.230 nan 0.000 0.436 102 P HA -0.212 nan 4.420 nan 0.000 0.217 102 P C 1.951 179.206 177.300 -0.075 0.000 1.151 102 P CA 1.515 64.585 63.100 -0.050 0.000 0.849 102 P CB -0.122 31.549 31.700 -0.049 0.000 0.787 103 L N -1.304 119.859 121.223 -0.100 0.000 2.109 103 L HA -0.049 4.296 4.340 0.007 0.000 0.207 103 L C 2.182 178.872 176.870 -0.299 0.000 1.086 103 L CA 1.473 56.154 54.840 -0.265 0.000 0.760 103 L CB -0.975 40.934 42.059 -0.250 0.000 0.910 103 L HN -0.126 nan 8.230 nan 0.000 0.437 104 I N -0.358 120.182 120.570 -0.051 0.000 2.127 104 I HA -0.356 3.818 4.170 0.007 0.000 0.241 104 I C 2.537 178.764 176.117 0.182 0.000 1.075 104 I CA 1.715 63.089 61.300 0.123 0.000 1.334 104 I CB -0.392 37.755 38.000 0.245 0.000 1.040 104 I HN 0.285 nan 8.210 nan 0.000 0.405 105 K N 0.370 120.874 120.400 0.174 0.000 2.152 105 K HA -0.219 4.105 4.320 0.007 0.000 0.206 105 K C 2.319 179.064 176.600 0.242 0.000 1.048 105 K CA 1.777 58.201 56.287 0.229 0.000 0.933 105 K CB -0.074 32.392 32.500 -0.056 0.000 0.721 105 K HN 0.167 nan 8.250 nan 0.000 0.447 106 S N -0.566 115.189 115.700 0.090 0.000 2.357 106 S HA -0.119 4.355 4.470 0.007 0.000 0.221 106 S C 1.833 176.590 174.600 0.261 0.000 1.031 106 S CA 0.714 58.976 58.200 0.103 0.000 0.982 106 S CB -0.323 62.873 63.200 -0.007 0.000 0.853 106 S HN 0.373 nan 8.310 nan 0.000 0.458 107 Y N 1.278 121.642 120.300 0.106 0.000 2.145 107 Y HA -0.007 4.547 4.550 0.007 0.000 0.286 107 Y C 2.331 178.265 175.900 0.057 0.000 1.145 107 Y CA 0.591 58.736 58.100 0.076 0.000 1.148 107 Y CB -1.322 37.192 38.460 0.090 0.000 0.981 107 Y HN 0.298 nan 8.280 nan 0.000 0.507 108 L N -0.860 120.514 121.223 0.251 0.000 2.046 108 L HA -0.211 4.133 4.340 0.007 0.000 0.208 108 L C 2.267 179.151 176.870 0.023 0.000 1.077 108 L CA 1.451 56.362 54.840 0.118 0.000 0.747 108 L CB -1.097 40.991 42.059 0.049 0.000 0.896 108 L HN 0.117 nan 8.230 nan 0.000 0.432 109 F N 0.172 120.002 119.950 -0.200 0.000 2.095 109 F HA -0.273 4.258 4.527 0.006 0.000 0.298 109 F C 2.493 178.133 175.800 -0.267 0.000 1.104 109 F CA 2.056 59.712 58.000 -0.573 0.000 1.232 109 F CB -0.280 38.362 39.000 -0.597 0.000 0.987 109 F HN 0.224 nan 8.300 nan 0.000 0.475 110 Q N -0.641 119.138 119.800 -0.034 0.000 2.119 110 Q HA -0.168 4.176 4.340 0.007 0.000 0.201 110 Q C 2.109 178.050 176.000 -0.098 0.000 0.972 110 Q CA 1.175 56.947 55.803 -0.051 0.000 0.847 110 Q CB -0.275 28.502 28.738 0.065 0.000 0.903 110 Q HN 0.315 nan 8.270 nan 0.000 0.433 111 L N 0.391 121.570 121.223 -0.072 0.000 2.056 111 L HA -0.141 4.203 4.340 0.007 0.000 0.207 111 L C 2.070 178.871 176.870 -0.115 0.000 1.078 111 L CA 1.553 56.351 54.840 -0.069 0.000 0.749 111 L CB -0.867 41.172 42.059 -0.034 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 L N -1.363 119.756 121.223 -0.172 0.000 2.131 112 L HA -0.253 4.091 4.340 0.007 0.000 0.210 112 L C 2.571 179.288 176.870 -0.255 0.000 1.092 112 L CA 1.005 55.727 54.840 -0.197 0.000 0.759 112 L CB -0.313 41.594 42.059 -0.253 0.000 0.903 112 L HN 0.395 nan 8.230 nan 0.000 0.435 113 Q N -0.557 119.046 119.800 -0.328 0.000 2.079 113 Q HA -0.145 4.199 4.340 0.007 0.000 0.200 113 Q C 2.267 178.092 176.000 -0.292 0.000 0.974 113 Q CA 1.478 57.119 55.803 -0.270 0.000 0.840 113 Q CB -0.300 28.313 28.738 -0.208 0.000 0.898 113 Q HN 0.591 nan 8.270 nan 0.000 0.430 114 G N 0.529 109.163 108.800 -0.278 0.000 2.421 114 G HA2 -0.243 3.721 3.960 0.007 0.000 0.216 114 G HA3 -0.243 3.721 3.960 0.007 0.000 0.216 114 G C 1.281 175.981 174.900 -0.334 0.000 1.171 114 G CA 0.512 45.359 45.100 -0.421 0.000 0.775 114 G HN 0.146 nan 8.290 nan 0.000 0.543 115 L N 1.457 122.545 121.223 -0.225 0.000 2.012 115 L HA 0.036 4.380 4.340 0.007 0.000 0.210 115 L C 3.324 179.942 176.870 -0.421 0.000 1.073 115 L CA 1.815 56.450 54.840 -0.342 0.000 0.748 115 L CB -1.033 40.867 42.059 -0.265 0.000 0.891 115 L HN 0.291 nan 8.230 nan 0.000 0.431 116 A N -1.170 121.521 122.820 -0.215 0.000 1.892 116 A HA -0.320 4.005 4.320 0.007 0.000 0.218 116 A C 2.315 179.869 177.584 -0.050 0.000 1.188 116 A CA 2.100 54.088 52.037 -0.081 0.000 0.631 116 A CB -1.121 17.847 19.000 -0.054 0.000 0.822 116 A HN 0.425 nan 8.150 nan 0.000 0.447 117 F N 0.512 120.298 119.950 -0.275 0.000 2.069 117 F HA -0.260 4.271 4.527 0.007 0.000 0.298 117 F C 2.553 178.247 175.800 -0.176 0.000 1.113 117 F CA 1.865 59.718 58.000 -0.246 0.000 1.214 117 F CB -0.766 37.901 39.000 -0.554 0.000 0.978 117 F HN 0.317 nan 8.300 nan 0.000 0.474 118 C N 0.107 119.245 119.300 -0.270 0.000 2.432 118 C HA -0.206 4.259 4.460 0.007 0.000 0.277 118 C C 2.671 177.654 174.990 -0.012 0.000 1.249 118 C CA 1.563 60.392 59.018 -0.315 0.000 1.725 118 C CB -1.842 25.560 27.740 -0.562 0.000 2.028 118 C HN 0.563 nan 8.230 nan 0.000 0.477 119 H N 0.757 119.828 119.070 0.002 0.000 2.387 119 H HA -0.134 4.426 4.556 0.007 0.000 0.299 119 H C 2.487 177.814 175.328 -0.001 0.000 1.090 119 H CA 1.480 57.556 56.048 0.047 0.000 1.332 119 H CB -0.074 29.733 29.762 0.075 0.000 1.386 119 H HN 0.608 nan 8.280 nan 0.000 0.516 120 S N 0.506 116.255 115.700 0.083 0.000 2.423 120 S HA -0.168 4.306 4.470 0.007 0.000 0.231 120 S C 1.221 175.750 174.600 -0.118 0.000 1.014 120 S CA 1.141 59.332 58.200 -0.015 0.000 0.965 120 S CB -0.240 62.936 63.200 -0.041 0.000 0.785 120 S HN 0.490 nan 8.310 nan 0.000 0.495 121 H N 0.932 119.870 119.070 -0.221 0.000 2.519 121 H HA 0.487 5.047 4.556 0.007 0.000 0.289 121 H C 0.152 175.425 175.328 -0.092 0.000 1.040 121 H CA -0.114 55.810 56.048 -0.206 0.000 1.165 121 H CB 0.042 29.596 29.762 -0.347 0.000 1.462 121 H HN 0.247 nan 8.280 nan 0.000 0.555 122 R N -0.941 119.589 120.500 0.050 0.000 3.422 122 R HA -0.115 4.229 4.340 0.007 0.000 0.267 122 R C -1.222 175.142 176.300 0.106 0.000 1.074 122 R CA 0.348 56.486 56.100 0.062 0.000 0.718 122 R CB -2.504 27.808 30.300 0.019 0.000 1.157 122 R HN 0.081 nan 8.270 nan 0.000 0.440 123 V N 1.036 121.053 119.914 0.173 0.000 2.540 123 V HA 0.583 4.708 4.120 0.007 0.000 0.302 123 V C -0.013 176.355 176.094 0.457 0.000 1.035 123 V CA -0.876 61.568 62.300 0.240 0.000 0.873 123 V CB 1.846 33.776 31.823 0.178 0.000 0.992 123 V HN 0.075 nan 8.190 nan 0.000 0.428 124 L N 2.493 123.962 121.223 0.409 0.000 2.322 124 L HA 0.555 4.900 4.340 0.007 0.000 0.269 124 L C 0.852 177.866 176.870 0.240 0.000 1.012 124 L CA -0.294 54.804 54.840 0.430 0.000 0.815 124 L CB 1.097 43.322 42.059 0.277 0.000 1.295 124 L HN 0.718 nan 8.230 nan 0.000 0.438 125 H N 0.556 119.527 119.070 -0.164 0.000 2.388 125 H HA 0.157 4.718 4.556 0.007 0.000 0.304 125 H C 0.697 175.927 175.328 -0.162 0.000 1.049 125 H CA 1.310 56.997 56.048 -0.603 0.000 1.371 125 H CB 0.332 29.519 29.762 -0.958 0.000 1.436 125 H HN 0.561 nan 8.280 nan 0.000 0.544 126 R N -1.392 119.200 120.500 0.152 0.000 3.749 126 R HA -0.209 4.136 4.340 0.007 0.000 0.476 126 R C -0.458 175.925 176.300 0.139 0.000 0.814 126 R CA 1.423 57.602 56.100 0.132 0.000 1.494 126 R CB -1.719 28.681 30.300 0.167 0.000 2.164 126 R HN 0.468 nan 8.270 nan 0.000 0.473 127 D N 0.168 120.765 120.400 0.328 0.000 3.078 127 D HA 0.252 4.896 4.640 0.007 0.000 0.363 127 D C -0.439 175.888 176.300 0.045 0.000 1.391 127 D CA -0.244 53.885 54.000 0.216 0.000 0.754 127 D CB 0.370 41.278 40.800 0.179 0.000 1.238 127 D HN 0.113 nan 8.370 nan 0.000 0.500 128 L N 1.432 122.516 121.223 -0.233 0.000 2.483 128 L HA 0.247 4.591 4.340 0.007 0.000 0.276 128 L C 0.498 177.162 176.870 -0.343 0.000 1.213 128 L CA 0.534 55.073 54.840 -0.501 0.000 0.843 128 L CB 0.428 42.246 42.059 -0.401 0.000 1.107 128 L HN 0.222 nan 8.230 nan 0.000 0.487 129 K N 1.048 121.180 120.400 -0.447 0.000 2.625 129 K HA 0.333 4.657 4.320 0.007 0.000 0.284 129 K C -2.798 173.526 176.600 -0.459 0.000 0.984 129 K CA -1.381 54.509 56.287 -0.663 0.000 0.865 129 K CB 1.178 33.452 32.500 -0.377 0.000 1.468 129 K HN -0.064 nan 8.250 nan 0.000 0.407 130 P HA -0.215 nan 4.420 nan 0.000 0.217 130 P C 0.473 177.694 177.300 -0.131 0.000 1.148 130 P CA 1.479 64.462 63.100 -0.195 0.000 0.834 130 P CB 0.133 31.788 31.700 -0.075 0.000 0.783 131 Q N -1.471 118.251 119.800 -0.131 0.000 2.436 131 Q HA -0.019 4.326 4.340 0.007 0.000 0.209 131 Q C 1.086 177.021 176.000 -0.109 0.000 0.965 131 Q CA 0.939 56.684 55.803 -0.096 0.000 0.910 131 Q CB -0.810 27.876 28.738 -0.086 0.000 0.980 131 Q HN 0.456 nan 8.270 nan 0.000 0.491 132 N N -0.409 118.207 118.700 -0.139 0.000 2.230 132 N HA 0.185 4.929 4.740 0.007 0.000 0.202 132 N C -0.859 174.568 175.510 -0.139 0.000 1.119 132 N CA -0.086 52.890 53.050 -0.123 0.000 0.851 132 N CB 0.595 39.008 38.487 -0.124 0.000 0.990 132 N HN 0.112 nan 8.380 nan 0.000 0.497 133 L N 1.978 123.112 121.223 -0.149 0.000 2.319 133 L HA 0.508 4.853 4.340 0.007 0.000 0.281 133 L C -0.830 175.942 176.870 -0.164 0.000 1.005 133 L CA -0.611 54.136 54.840 -0.155 0.000 0.828 133 L CB 1.610 43.571 42.059 -0.163 0.000 1.227 133 L HN -0.121 nan 8.230 nan 0.000 0.415 134 L N 5.073 126.191 121.223 -0.175 0.000 2.325 134 L HA 0.668 5.013 4.340 0.007 0.000 0.278 134 L C -0.150 176.584 176.870 -0.228 0.000 1.023 134 L CA -0.695 54.029 54.840 -0.192 0.000 0.811 134 L CB 1.950 43.892 42.059 -0.195 0.000 1.249 134 L HN 0.543 nan 8.230 nan 0.000 0.431 135 I N -0.205 120.225 120.570 -0.234 0.000 2.740 135 I HA 0.669 4.844 4.170 0.007 0.000 0.303 135 I C -1.088 174.927 176.117 -0.171 0.000 1.044 135 I CA -0.658 60.489 61.300 -0.256 0.000 1.064 135 I CB 2.173 39.961 38.000 -0.353 0.000 1.249 135 I HN 0.665 nan 8.210 nan 0.000 0.433 136 N N 1.002 119.623 118.700 -0.131 0.000 2.545 136 N HA 0.353 5.097 4.740 0.007 0.000 0.289 136 N C 0.432 175.888 175.510 -0.089 0.000 1.279 136 N CA -0.322 52.681 53.050 -0.079 0.000 0.824 136 N CB 0.975 39.437 38.487 -0.042 0.000 1.395 136 N HN 0.709 nan 8.380 nan 0.000 0.526 137 T N -3.493 111.009 114.554 -0.087 0.000 3.163 137 T HA 0.011 4.365 4.350 0.007 0.000 0.260 137 T C 0.422 175.087 174.700 -0.059 0.000 1.156 137 T CA 0.577 62.622 62.100 -0.091 0.000 1.072 137 T CB -0.295 68.505 68.868 -0.112 0.000 0.937 137 T HN 0.487 nan 8.240 nan 0.000 0.528 138 E N 1.356 121.532 120.200 -0.041 0.000 2.435 138 E HA 0.199 4.554 4.350 0.007 0.000 0.195 138 E C 1.666 178.265 176.600 -0.001 0.000 1.029 138 E CA 0.573 56.959 56.400 -0.023 0.000 0.865 138 E CB -0.389 29.300 29.700 -0.019 0.000 0.833 138 E HN 0.723 nan 8.360 nan 0.000 0.510 139 G N 0.976 109.786 108.800 0.018 0.000 2.130 139 G HA2 -0.193 3.771 3.960 0.007 0.000 0.216 139 G HA3 -0.193 3.771 3.960 0.007 0.000 0.216 139 G C 0.256 175.242 174.900 0.143 0.000 0.999 139 G CA 0.131 45.285 45.100 0.090 0.000 0.686 139 G HN 0.520 nan 8.290 nan 0.000 0.515 140 A N -0.066 122.787 122.820 0.054 0.000 2.312 140 A HA 0.864 5.188 4.320 0.007 0.000 0.328 140 A C -0.130 177.390 177.584 -0.105 0.000 1.158 140 A CA -0.683 51.358 52.037 0.005 0.000 0.821 140 A CB 1.346 20.328 19.000 -0.029 0.000 1.170 140 A HN 0.987 nan 8.150 nan 0.000 0.490 141 I N 1.372 121.850 120.570 -0.154 0.000 2.499 141 I HA 0.437 4.612 4.170 0.007 0.000 0.288 141 I C -0.985 175.031 176.117 -0.168 0.000 1.048 141 I CA -0.423 60.686 61.300 -0.318 0.000 1.062 141 I CB 1.783 39.403 38.000 -0.634 0.000 1.238 141 I HN 0.798 nan 8.210 nan 0.000 0.426 142 K N 6.892 127.200 120.400 -0.153 0.000 2.385 142 K HA 0.592 4.916 4.320 0.007 0.000 0.248 142 K C -1.206 175.360 176.600 -0.056 0.000 0.955 142 K CA -0.892 55.349 56.287 -0.077 0.000 0.816 142 K CB 2.816 35.280 32.500 -0.060 0.000 1.250 142 K HN 0.417 nan 8.250 nan 0.000 0.434 143 L N 2.204 123.443 121.223 0.027 0.000 2.281 143 L HA 0.385 4.730 4.340 0.007 0.000 0.285 143 L C 0.043 176.995 176.870 0.136 0.000 1.074 143 L CA -0.305 54.601 54.840 0.109 0.000 0.817 143 L CB 1.156 43.420 42.059 0.343 0.000 1.168 143 L HN 0.715 nan 8.230 nan 0.000 0.434 144 A N 1.796 124.650 122.820 0.055 0.000 2.311 144 A HA 0.554 4.879 4.320 0.007 0.000 0.334 144 A C 0.011 177.635 177.584 0.067 0.000 1.139 144 A CA -0.497 51.513 52.037 -0.046 0.000 0.830 144 A CB 0.668 19.566 19.000 -0.170 0.000 1.234 144 A HN 0.822 nan 8.150 nan 0.000 0.483 145 D N -1.165 119.143 120.400 -0.153 0.000 2.751 145 D HA -0.167 4.477 4.640 0.007 0.000 0.233 145 D C -0.530 175.668 176.300 -0.171 0.000 1.149 145 D CA 1.158 55.109 54.000 -0.080 0.000 0.682 145 D CB -1.541 39.308 40.800 0.082 0.000 1.068 145 D HN 0.392 nan 8.370 nan 0.000 0.429 146 F N 0.658 120.548 119.950 -0.101 0.000 2.471 146 F HA 0.402 4.933 4.527 0.007 0.000 0.353 146 F C 1.949 177.659 175.800 -0.149 0.000 1.113 146 F CA 1.307 59.219 58.000 -0.147 0.000 1.262 146 F CB 0.853 39.896 39.000 0.072 0.000 1.146 146 F HN 0.180 nan 8.300 nan 0.000 0.578 147 G N 4.006 112.832 108.800 0.042 0.000 2.205 147 G HA2 -0.351 3.613 3.960 0.007 0.000 0.269 147 G HA3 -0.351 3.613 3.960 0.007 0.000 0.269 147 G C 0.905 175.753 174.900 -0.085 0.000 0.977 147 G CA 0.656 45.800 45.100 0.074 0.000 0.652 147 G HN 0.580 nan 8.290 nan 0.000 0.539 148 L N 0.411 121.531 121.223 -0.171 0.000 2.552 148 L HA 0.484 4.828 4.340 0.007 0.000 0.227 148 L C 2.847 179.646 176.870 -0.118 0.000 1.146 148 L CA 2.051 56.730 54.840 -0.269 0.000 0.858 148 L CB -0.531 41.241 42.059 -0.479 0.000 0.969 148 L HN 0.456 nan 8.230 nan 0.000 0.451 149 A N -0.741 122.091 122.820 0.020 0.000 1.903 149 A HA -0.126 4.198 4.320 0.007 0.000 0.213 149 A C 2.496 180.151 177.584 0.119 0.000 1.185 149 A CA 1.073 53.225 52.037 0.192 0.000 0.628 149 A CB -0.326 18.767 19.000 0.154 0.000 0.830 149 A HN 0.342 nan 8.150 nan 0.000 0.446 150 R N -0.152 120.368 120.500 0.033 0.000 2.062 150 R HA -0.023 4.322 4.340 0.007 0.000 0.229 150 R C 2.208 178.454 176.300 -0.090 0.000 1.128 150 R CA 1.349 57.454 56.100 0.009 0.000 0.960 150 R CB -0.444 29.863 30.300 0.010 0.000 0.855 150 R HN 0.366 nan 8.270 nan 0.000 0.432 151 A N -0.174 122.497 122.820 -0.248 0.000 2.093 151 A HA -0.142 4.182 4.320 0.007 0.000 0.222 151 A C 0.845 177.998 177.584 -0.718 0.000 1.162 151 A CA 1.468 53.169 52.037 -0.560 0.000 0.655 151 A CB -0.214 18.272 19.000 -0.858 0.000 0.805 151 A HN 0.408 nan 8.150 nan 0.000 0.461 152 F N -2.894 117.058 119.950 0.004 0.000 1.981 152 F HA 0.566 5.098 4.527 0.008 0.000 0.215 152 F C 1.145 176.985 175.800 0.067 0.000 1.260 152 F CA 0.062 58.081 58.000 0.032 0.000 1.284 152 F CB -0.363 38.671 39.000 0.057 0.000 1.898 152 F HN 0.285 nan 8.300 nan 0.000 0.175 153 G N -0.778 108.242 108.800 0.367 0.000 2.428 153 G HA2 0.471 4.435 3.960 0.007 0.000 0.304 153 G HA3 0.471 4.435 3.960 0.007 0.000 0.304 153 G C -2.221 172.805 174.900 0.210 0.000 1.303 153 G CA -0.109 45.125 45.100 0.223 0.000 0.825 153 G HN 0.686 nan 8.290 nan 0.000 0.484 154 V N 2.166 122.154 119.914 0.125 0.000 2.925 154 V HA 0.517 4.642 4.120 0.007 0.000 0.252 154 V C -2.223 173.890 176.094 0.033 0.000 0.913 154 V CA -0.733 61.606 62.300 0.065 0.000 0.933 154 V CB 1.022 32.887 31.823 0.070 0.000 1.039 154 V HN 0.910 nan 8.190 nan 0.000 0.507 155 P HA 0.286 nan 4.420 nan 0.000 0.279 155 P C 0.946 178.238 177.300 -0.013 0.000 1.282 155 P CA -0.156 62.948 63.100 0.007 0.000 0.788 155 P CB 1.935 33.640 31.700 0.010 0.000 1.139 156 V N -0.850 119.057 119.914 -0.013 0.000 2.720 156 V HA -0.135 3.989 4.120 0.007 0.000 0.256 156 V C 1.397 177.470 176.094 -0.034 0.000 1.082 156 V CA 1.951 64.237 62.300 -0.024 0.000 1.101 156 V CB -0.732 31.080 31.823 -0.019 0.000 0.693 156 V HN 0.567 nan 8.190 nan 0.000 0.479 157 R N -0.834 119.648 120.500 -0.029 0.000 3.416 157 R HA 0.694 5.038 4.340 0.007 0.000 0.236 157 R C -0.387 175.889 176.300 -0.040 0.000 1.576 157 R CA 0.351 56.429 56.100 -0.036 0.000 1.011 157 R CB 1.564 31.854 30.300 -0.017 0.000 1.670 157 R HN 0.339 nan 8.270 nan 0.000 0.519 158 T N -2.549 111.984 114.554 -0.035 0.000 2.660 158 T HA 0.097 4.451 4.350 0.007 0.000 0.299 158 T C -0.200 174.486 174.700 -0.022 0.000 1.763 158 T CA -0.042 62.046 62.100 -0.020 0.000 0.959 158 T CB -0.237 68.600 68.868 -0.051 0.000 1.935 158 T HN 0.592 nan 8.240 nan 0.000 0.470 159 Y N -0.326 119.866 120.300 -0.178 0.000 2.420 159 Y HA 0.266 4.820 4.550 0.007 0.000 0.292 159 Y C 2.355 177.884 175.900 -0.618 0.000 1.119 159 Y CA 1.319 59.245 58.100 -0.290 0.000 1.229 159 Y CB -0.843 37.483 38.460 -0.224 0.000 1.026 159 Y HN 0.701 nan 8.280 nan 0.000 0.554 160 T N 1.055 114.889 114.554 -1.201 0.000 3.118 160 T HA -0.174 4.180 4.350 0.007 0.000 0.269 160 T C 0.019 174.334 174.700 -0.642 0.000 1.166 160 T CA 1.117 62.538 62.100 -1.132 0.000 1.073 160 T CB -1.170 67.359 68.868 -0.564 0.000 0.884 160 T HN 0.726 nan 8.240 nan 0.000 0.550 161 H N 0.148 119.035 119.070 -0.304 0.000 2.626 161 H HA -0.115 4.446 4.556 0.007 0.000 0.317 161 H C 0.117 175.354 175.328 -0.151 0.000 1.140 161 H CA 1.293 57.235 56.048 -0.176 0.000 1.134 161 H CB -1.727 27.942 29.762 -0.156 0.000 1.486 161 H HN 0.653 nan 8.280 nan 0.000 0.417 162 E N -1.049 119.100 120.200 -0.086 0.000 2.445 162 E HA 0.633 4.988 4.350 0.007 0.000 0.273 162 E C -0.697 175.851 176.600 -0.086 0.000 0.961 162 E CA -0.949 55.397 56.400 -0.090 0.000 0.807 162 E CB 2.547 32.167 29.700 -0.134 0.000 1.362 162 E HN 0.026 nan 8.360 nan 0.000 0.453 163 V N 2.220 122.080 119.914 -0.090 0.000 2.483 163 V HA 0.288 4.412 4.120 0.007 0.000 0.295 163 V C 0.068 176.088 176.094 -0.124 0.000 1.035 163 V CA -0.714 61.531 62.300 -0.091 0.000 0.896 163 V CB 1.290 33.066 31.823 -0.077 0.000 0.986 163 V HN 0.552 nan 8.190 nan 0.000 0.447 164 V N 2.372 122.218 119.914 -0.114 0.000 3.003 164 V HA 0.530 4.654 4.120 0.007 0.000 0.305 164 V C 0.222 176.215 176.094 -0.168 0.000 1.078 164 V CA -0.047 62.176 62.300 -0.130 0.000 1.083 164 V CB 1.095 32.862 31.823 -0.094 0.000 1.039 164 V HN 0.839 nan 8.190 nan 0.000 0.481 165 T N 4.522 118.959 114.554 -0.196 0.000 2.770 165 T HA 0.578 4.932 4.350 0.007 0.000 0.283 165 T C 0.673 175.302 174.700 -0.118 0.000 0.988 165 T CA -0.291 61.621 62.100 -0.313 0.000 0.957 165 T CB 1.061 69.654 68.868 -0.458 0.000 0.930 165 T HN 0.641 nan 8.240 nan 0.000 0.443 166 L N 1.392 122.585 121.223 -0.050 0.000 2.640 166 L HA 0.208 4.552 4.340 0.007 0.000 0.230 166 L C 1.598 178.573 176.870 0.175 0.000 1.123 166 L CA -0.286 54.594 54.840 0.067 0.000 0.900 166 L CB -0.094 41.994 42.059 0.048 0.000 1.146 166 L HN 0.631 nan 8.230 nan 0.000 0.484 167 W N 0.338 121.549 121.300 -0.149 0.000 2.313 167 W HA -0.208 4.456 4.660 0.007 0.000 0.293 167 W C 1.527 177.786 176.519 -0.433 0.000 1.216 167 W CA 0.804 57.921 57.345 -0.380 0.000 1.223 167 W CB -1.022 28.002 29.460 -0.727 0.000 1.138 167 W HN 0.248 nan 8.180 nan 0.000 0.535 168 Y N -1.023 119.490 120.300 0.355 0.000 2.607 168 Y HA 0.301 4.855 4.550 0.007 0.000 0.266 168 Y C 1.022 177.104 175.900 0.303 0.000 1.178 168 Y CA -0.750 57.542 58.100 0.320 0.000 1.226 168 Y CB -0.521 38.059 38.460 0.201 0.000 1.144 168 Y HN -0.335 nan 8.280 nan 0.000 0.528 169 R N 1.810 122.475 120.500 0.276 0.000 2.298 169 R HA 0.575 4.920 4.340 0.007 0.000 0.310 169 R C 0.192 176.430 176.300 -0.103 0.000 1.068 169 R CA -0.232 55.923 56.100 0.091 0.000 0.957 169 R CB 0.422 30.729 30.300 0.011 0.000 1.003 169 R HN 0.266 nan 8.270 nan 0.000 0.454 170 A N 6.423 129.058 122.820 -0.308 0.000 2.445 170 A HA 0.192 4.517 4.320 0.007 0.000 0.242 170 A C -1.491 175.706 177.584 -0.645 0.000 1.075 170 A CA -1.173 50.307 52.037 -0.928 0.000 0.777 170 A CB 0.095 18.797 19.000 -0.496 0.000 1.013 170 A HN 0.760 nan 8.150 nan 0.000 0.493 171 P HA -0.238 nan 4.420 nan 0.000 0.218 171 P C 1.012 178.373 177.300 0.103 0.000 1.148 171 P CA 1.697 64.673 63.100 -0.206 0.000 0.822 171 P CB 0.023 31.732 31.700 0.016 0.000 0.784 172 E N 0.497 120.804 120.200 0.179 0.000 2.153 172 E HA -0.147 4.208 4.350 0.007 0.000 0.194 172 E C 2.196 178.880 176.600 0.141 0.000 0.988 172 E CA 0.997 57.589 56.400 0.320 0.000 0.811 172 E CB -1.128 28.783 29.700 0.352 0.000 0.746 172 E HN 0.312 nan 8.360 nan 0.000 0.466 173 I N 1.071 121.637 120.570 -0.007 0.000 2.233 173 I HA -0.214 3.960 4.170 0.007 0.000 0.243 173 I C 2.649 178.757 176.117 -0.015 0.000 1.093 173 I CA 0.818 62.088 61.300 -0.050 0.000 1.380 173 I CB -0.225 37.634 38.000 -0.236 0.000 1.067 173 I HN 0.029 nan 8.210 nan 0.000 0.413 174 L N 0.252 121.447 121.223 -0.047 0.000 2.191 174 L HA -0.160 4.184 4.340 0.007 0.000 0.212 174 L C 2.083 178.957 176.870 0.007 0.000 1.103 174 L CA 1.020 55.832 54.840 -0.047 0.000 0.769 174 L CB -0.340 41.653 42.059 -0.110 0.000 0.908 174 L HN 0.295 nan 8.230 nan 0.000 0.438 175 L N -0.448 120.812 121.223 0.062 0.000 2.612 175 L HA 0.163 4.507 4.340 0.007 0.000 0.230 175 L C 1.375 178.296 176.870 0.085 0.000 1.140 175 L CA 0.517 55.422 54.840 0.107 0.000 0.896 175 L CB -0.152 41.985 42.059 0.130 0.000 1.065 175 L HN 0.474 nan 8.230 nan 0.000 0.447 176 G N -0.903 107.936 108.800 0.065 0.000 2.176 176 G HA2 -0.285 3.679 3.960 0.007 0.000 0.232 176 G HA3 -0.285 3.679 3.960 0.007 0.000 0.232 176 G C 0.347 175.275 174.900 0.048 0.000 0.986 176 G CA -0.078 45.051 45.100 0.048 0.000 0.643 176 G HN 0.304 nan 8.290 nan 0.000 0.522 177 C N 1.487 120.843 119.300 0.092 0.000 2.638 177 C HA 0.490 4.954 4.460 0.007 0.000 0.410 177 C C 1.994 177.030 174.990 0.075 0.000 1.404 177 C CA 0.814 59.896 59.018 0.107 0.000 1.651 177 C CB -0.078 27.786 27.740 0.206 0.000 2.495 177 C HN 0.515 nan 8.230 nan 0.000 0.606 178 K N 3.005 123.310 120.400 -0.157 0.000 2.284 178 K HA 0.057 4.382 4.320 0.007 0.000 0.198 178 K C -0.323 175.863 176.600 -0.689 0.000 1.048 178 K CA 1.056 57.074 56.287 -0.448 0.000 0.987 178 K CB 0.198 32.250 32.500 -0.747 0.000 0.800 178 K HN 0.767 nan 8.250 nan 0.000 0.486 179 Y N 1.004 121.248 120.300 -0.094 0.000 2.696 179 Y HA 0.152 4.706 4.550 0.007 0.000 0.378 179 Y C -0.438 175.399 175.900 -0.106 0.000 1.012 179 Y CA -1.799 56.198 58.100 -0.172 0.000 1.396 179 Y CB -0.767 37.650 38.460 -0.073 0.000 1.415 179 Y HN -0.012 nan 8.280 nan 0.000 0.569 180 Y N -1.001 119.375 120.300 0.127 0.000 2.330 180 Y HA 0.570 5.124 4.550 0.007 0.000 0.341 180 Y C 0.711 176.668 175.900 0.095 0.000 1.278 180 Y CA -1.337 56.828 58.100 0.108 0.000 1.453 180 Y CB 0.335 38.842 38.460 0.078 0.000 1.342 180 Y HN 0.200 nan 8.280 nan 0.000 0.590 181 S N -0.843 115.037 115.700 0.299 0.000 2.753 181 S HA 0.282 4.756 4.470 0.007 0.000 0.302 181 S C 1.079 175.751 174.600 0.119 0.000 1.104 181 S CA -0.206 58.093 58.200 0.164 0.000 0.968 181 S CB 0.584 63.837 63.200 0.088 0.000 1.278 181 S HN 0.937 nan 8.310 nan 0.000 0.549 182 T N -1.750 112.765 114.554 -0.064 0.000 2.946 182 T HA -0.048 4.307 4.350 0.007 0.000 0.271 182 T C 1.811 176.426 174.700 -0.141 0.000 1.104 182 T CA 1.161 63.041 62.100 -0.367 0.000 1.114 182 T CB -1.063 67.271 68.868 -0.890 0.000 0.867 182 T HN 0.934 nan 8.240 nan 0.000 0.513 183 A N 1.539 124.366 122.820 0.012 0.000 2.178 183 A HA 0.144 4.469 4.320 0.007 0.000 0.218 183 A C 2.595 180.278 177.584 0.165 0.000 1.157 183 A CA 1.300 53.401 52.037 0.106 0.000 0.689 183 A CB -0.923 18.140 19.000 0.105 0.000 0.787 183 A HN 0.792 nan 8.150 nan 0.000 0.465 184 V N -2.675 117.322 119.914 0.139 0.000 2.591 184 V HA -0.123 4.002 4.120 0.007 0.000 0.249 184 V C 1.614 177.829 176.094 0.202 0.000 1.053 184 V CA 2.047 64.422 62.300 0.124 0.000 1.068 184 V CB -0.641 31.163 31.823 -0.033 0.000 0.689 184 V HN 0.346 nan 8.190 nan 0.000 0.462 185 D N 0.763 121.294 120.400 0.218 0.000 2.149 185 D HA -0.033 4.612 4.640 0.007 0.000 0.201 185 D C 2.004 178.449 176.300 0.242 0.000 0.972 185 D CA 1.498 55.644 54.000 0.244 0.000 0.835 185 D CB -0.072 40.965 40.800 0.395 0.000 0.966 185 D HN 0.507 nan 8.370 nan 0.000 0.476 186 I N 0.601 121.331 120.570 0.267 0.000 2.252 186 I HA -0.186 3.988 4.170 0.007 0.000 0.245 186 I C 2.278 178.522 176.117 0.211 0.000 1.102 186 I CA 0.641 62.070 61.300 0.216 0.000 1.385 186 I CB -0.333 37.786 38.000 0.198 0.000 1.064 186 I HN 0.193 nan 8.210 nan 0.000 0.414 187 W N 1.409 122.765 121.300 0.094 0.000 2.335 187 W HA -0.234 4.430 4.660 0.006 0.000 0.311 187 W C 2.470 179.072 176.519 0.138 0.000 1.213 187 W CA 1.938 59.341 57.345 0.096 0.000 1.274 187 W CB -0.569 28.937 29.460 0.076 0.000 1.148 187 W HN 0.115 nan 8.180 nan 0.000 0.498 188 S N 1.353 117.301 115.700 0.413 0.000 2.359 188 S HA -0.245 4.230 4.470 0.007 0.000 0.224 188 S C 1.722 176.425 174.600 0.172 0.000 1.035 188 S CA 1.616 60.014 58.200 0.330 0.000 1.018 188 S CB -0.996 62.344 63.200 0.233 0.000 0.876 188 S HN 0.219 nan 8.310 nan 0.000 0.448 189 L N 2.133 123.424 121.223 0.114 0.000 2.131 189 L HA 0.053 4.398 4.340 0.007 0.000 0.210 189 L C 2.241 179.177 176.870 0.110 0.000 1.092 189 L CA 1.659 56.548 54.840 0.081 0.000 0.759 189 L CB -1.377 40.722 42.059 0.066 0.000 0.903 189 L HN 0.327 nan 8.230 nan 0.000 0.435 190 G N -1.578 107.253 108.800 0.052 0.000 2.422 190 G HA2 -0.253 3.712 3.960 0.007 0.000 0.218 190 G HA3 -0.253 3.712 3.960 0.007 0.000 0.218 190 G C 1.604 176.490 174.900 -0.024 0.000 1.146 190 G CA 0.960 46.069 45.100 0.014 0.000 0.769 190 G HN 0.511 nan 8.290 nan 0.000 0.547 191 C N 0.379 119.655 119.300 -0.040 0.000 2.446 191 C HA 0.085 4.550 4.460 0.007 0.000 0.277 191 C C 2.820 177.896 174.990 0.144 0.000 1.275 191 C CA 0.334 59.359 59.018 0.013 0.000 1.727 191 C CB -0.934 26.933 27.740 0.212 0.000 2.010 191 C HN 0.464 nan 8.230 nan 0.000 0.486 192 I N 0.314 121.014 120.570 0.217 0.000 2.226 192 I HA -0.195 3.980 4.170 0.007 0.000 0.245 192 I C 2.495 178.738 176.117 0.209 0.000 1.100 192 I CA 1.530 62.939 61.300 0.182 0.000 1.374 192 I CB -0.627 37.406 38.000 0.055 0.000 1.057 192 I HN 0.258 nan 8.210 nan 0.000 0.413 193 F N 2.438 122.400 119.950 0.020 0.000 2.069 193 F HA -0.254 4.277 4.527 0.006 0.000 0.298 193 F C 2.481 178.265 175.800 -0.026 0.000 1.113 193 F CA 1.431 59.438 58.000 0.012 0.000 1.214 193 F CB -0.905 38.080 39.000 -0.024 0.000 0.978 193 F HN 0.025 nan 8.300 nan 0.000 0.474 194 A N -0.205 122.504 122.820 -0.185 0.000 1.933 194 A HA -0.235 4.089 4.320 0.007 0.000 0.218 194 A C 2.293 179.766 177.584 -0.184 0.000 1.175 194 A CA 1.732 53.562 52.037 -0.346 0.000 0.628 194 A CB -1.017 17.770 19.000 -0.356 0.000 0.814 194 A HN 0.585 nan 8.150 nan 0.000 0.444 195 E N -0.787 119.378 120.200 -0.058 0.000 2.150 195 E HA -0.122 4.233 4.350 0.007 0.000 0.193 195 E C 2.005 178.622 176.600 0.028 0.000 0.985 195 E CA 0.970 57.366 56.400 -0.007 0.000 0.814 195 E CB -0.149 29.612 29.700 0.102 0.000 0.752 195 E HN 0.670 nan 8.360 nan 0.000 0.466 196 M N -0.222 119.432 119.600 0.090 0.000 2.200 196 M HA -0.126 4.359 4.480 0.007 0.000 0.265 196 M C 2.195 178.535 176.300 0.067 0.000 1.066 196 M CA 0.821 56.195 55.300 0.123 0.000 1.127 196 M CB 0.150 32.894 32.600 0.240 0.000 1.379 196 M HN 0.075 nan 8.290 nan 0.000 0.420 197 V N 0.082 120.005 119.914 0.016 0.000 2.346 197 V HA -0.185 3.940 4.120 0.007 0.000 0.244 197 V C 2.561 178.613 176.094 -0.069 0.000 1.037 197 V CA 2.285 64.562 62.300 -0.037 0.000 1.029 197 V CB -0.955 30.778 31.823 -0.150 0.000 0.663 197 V HN 0.596 nan 8.190 nan 0.000 0.454 198 T N -2.705 111.787 114.554 -0.104 0.000 3.081 198 T HA -0.002 4.352 4.350 0.007 0.000 0.255 198 T C 1.028 175.678 174.700 -0.083 0.000 1.113 198 T CA 0.197 62.231 62.100 -0.109 0.000 1.082 198 T CB -0.189 68.586 68.868 -0.155 0.000 0.939 198 T HN 0.493 nan 8.240 nan 0.000 0.506 199 R N 0.201 120.665 120.500 -0.060 0.000 3.531 199 R HA -0.109 4.236 4.340 0.007 0.000 0.280 199 R C -0.150 176.118 176.300 -0.054 0.000 1.130 199 R CA 0.494 56.568 56.100 -0.044 0.000 0.757 199 R CB -1.892 28.378 30.300 -0.050 0.000 1.218 199 R HN 0.529 nan 8.270 nan 0.000 0.454 200 R N -0.406 120.050 120.500 -0.074 0.000 2.579 200 R HA 0.478 4.822 4.340 0.007 0.000 0.260 200 R C -1.076 175.133 176.300 -0.151 0.000 1.103 200 R CA 0.041 56.075 56.100 -0.109 0.000 0.942 200 R CB 1.574 31.791 30.300 -0.140 0.000 1.251 200 R HN 0.184 nan 8.270 nan 0.000 0.450 201 A N 3.140 125.845 122.820 -0.192 0.000 2.531 201 A HA 0.052 4.377 4.320 0.007 0.000 0.236 201 A C 0.908 178.248 177.584 -0.408 0.000 1.062 201 A CA -0.164 51.707 52.037 -0.277 0.000 0.760 201 A CB 0.325 19.002 19.000 -0.539 0.000 0.995 201 A HN 0.682 nan 8.150 nan 0.000 0.501 202 L N 1.724 122.671 121.223 -0.460 0.000 2.023 202 L HA 0.144 4.489 4.340 0.007 0.000 0.205 202 L C 0.199 176.536 176.870 -0.889 0.000 1.073 202 L CA 1.940 56.326 54.840 -0.756 0.000 0.745 202 L CB -0.377 41.110 42.059 -0.952 0.000 0.900 202 L HN 0.625 nan 8.230 nan 0.000 0.435 203 F N 0.814 120.564 119.950 -0.333 0.000 2.660 203 F HA 0.385 4.916 4.527 0.007 0.000 0.352 203 F C -2.028 173.441 175.800 -0.552 0.000 1.257 203 F CA -2.627 55.175 58.000 -0.330 0.000 1.200 203 F CB 0.242 39.149 39.000 -0.155 0.000 1.473 203 F HN 0.033 nan 8.300 nan 0.000 0.561 204 P HA 0.117 nan 4.420 nan 0.000 0.225 204 P C 0.689 177.574 177.300 -0.691 0.000 1.768 204 P CA 0.256 62.395 63.100 -1.601 0.000 0.943 204 P CB 0.164 30.925 31.700 -1.565 0.000 1.936 205 G N 1.773 110.437 108.800 -0.226 0.000 2.614 205 G HA2 0.051 4.015 3.960 0.007 0.000 0.239 205 G HA3 0.051 4.015 3.960 0.007 0.000 0.239 205 G C 0.376 175.397 174.900 0.202 0.000 1.240 205 G CA -0.284 44.822 45.100 0.010 0.000 0.842 205 G HN 0.333 nan 8.290 nan 0.000 0.584 206 D N -2.505 117.958 120.400 0.105 0.000 2.469 206 D HA 0.255 4.900 4.640 0.007 0.000 0.215 206 D C 0.597 176.924 176.300 0.044 0.000 1.154 206 D CA 0.313 54.383 54.000 0.117 0.000 0.832 206 D CB 0.521 41.374 40.800 0.087 0.000 1.008 206 D HN 0.547 nan 8.370 nan 0.000 0.506 207 S N -1.566 114.139 115.700 0.007 0.000 2.615 207 S HA 0.231 4.705 4.470 0.007 0.000 0.268 207 S C 0.290 174.844 174.600 -0.077 0.000 1.146 207 S CA -0.900 57.279 58.200 -0.036 0.000 0.818 207 S CB 1.175 64.345 63.200 -0.051 0.000 1.111 207 S HN -0.093 nan 8.310 nan 0.000 0.465 208 E N -0.159 119.982 120.200 -0.097 0.000 2.153 208 E HA -0.090 4.264 4.350 0.007 0.000 0.194 208 E C 1.433 177.884 176.600 -0.249 0.000 0.988 208 E CA 1.207 57.525 56.400 -0.137 0.000 0.811 208 E CB -0.211 29.425 29.700 -0.107 0.000 0.746 208 E HN 0.544 nan 8.360 nan 0.000 0.466 209 I N 1.477 121.871 120.570 -0.294 0.000 2.500 209 I HA -0.163 4.011 4.170 0.007 0.000 0.252 209 I C 1.822 177.569 176.117 -0.617 0.000 1.142 209 I CA 1.243 62.215 61.300 -0.548 0.000 1.451 209 I CB -0.028 37.681 38.000 -0.485 0.000 1.093 209 I HN -0.076 nan 8.210 nan 0.000 0.430 210 D N -0.661 119.553 120.400 -0.310 0.000 2.149 210 D HA -0.247 4.397 4.640 0.007 0.000 0.201 210 D C 2.123 178.310 176.300 -0.188 0.000 0.972 210 D CA 1.003 54.895 54.000 -0.179 0.000 0.835 210 D CB 0.009 40.763 40.800 -0.077 0.000 0.966 210 D HN 0.260 nan 8.370 nan 0.000 0.476 211 Q N -0.119 119.566 119.800 -0.192 0.000 2.050 211 Q HA -0.094 4.251 4.340 0.007 0.000 0.202 211 Q C 2.006 177.820 176.000 -0.309 0.000 0.980 211 Q CA 1.205 56.907 55.803 -0.169 0.000 0.840 211 Q CB -0.698 27.979 28.738 -0.103 0.000 0.898 211 Q HN 0.381 nan 8.270 nan 0.000 0.424 212 L N -0.556 120.398 121.223 -0.448 0.000 2.083 212 L HA -0.074 4.271 4.340 0.007 0.000 0.209 212 L C 1.872 178.217 176.870 -0.875 0.000 1.083 212 L CA 1.523 55.930 54.840 -0.722 0.000 0.752 212 L CB -0.548 41.006 42.059 -0.841 0.000 0.899 212 L HN 0.246 nan 8.230 nan 0.000 0.433 213 F N -0.210 119.284 119.950 -0.760 0.000 2.325 213 F HA -0.036 4.495 4.527 0.007 0.000 0.299 213 F C 2.580 177.998 175.800 -0.636 0.000 1.090 213 F CA 0.783 58.382 58.000 -0.668 0.000 1.392 213 F CB -0.861 37.948 39.000 -0.319 0.000 1.053 213 F HN 0.107 nan 8.300 nan 0.000 0.521 214 R N 0.014 120.354 120.500 -0.267 0.000 2.092 214 R HA -0.088 4.256 4.340 0.007 0.000 0.231 214 R C 2.247 178.364 176.300 -0.306 0.000 1.119 214 R CA 1.133 57.099 56.100 -0.224 0.000 0.970 214 R CB -0.353 29.899 30.300 -0.081 0.000 0.864 214 R HN 0.248 nan 8.270 nan 0.000 0.440 215 I N 0.012 120.250 120.570 -0.554 0.000 2.202 215 I HA -0.266 3.908 4.170 0.007 0.000 0.242 215 I C 1.750 177.829 176.117 -0.065 0.000 1.091 215 I CA 1.075 61.928 61.300 -0.746 0.000 1.368 215 I CB -0.261 37.428 38.000 -0.519 0.000 1.058 215 I HN 0.048 nan 8.210 nan 0.000 0.410 216 F N 1.555 121.386 119.950 -0.197 0.000 2.126 216 F HA -0.174 4.357 4.527 0.008 0.000 0.299 216 F C 2.677 178.299 175.800 -0.296 0.000 1.096 216 F CA 1.332 59.268 58.000 -0.107 0.000 1.255 216 F CB -1.209 37.733 39.000 -0.097 0.000 0.997 216 F HN 0.041 nan 8.300 nan 0.000 0.479 217 R N -0.925 119.242 120.500 -0.554 0.000 2.152 217 R HA -0.088 4.256 4.340 0.007 0.000 0.232 217 R C 1.925 178.102 176.300 -0.206 0.000 1.117 217 R CA 1.708 57.379 56.100 -0.715 0.000 0.981 217 R CB -0.613 29.200 30.300 -0.812 0.000 0.870 217 R HN 0.225 nan 8.270 nan 0.000 0.451 218 T N 0.392 114.906 114.554 -0.067 0.000 3.004 218 T HA 0.143 4.497 4.350 0.007 0.000 0.243 218 T C 1.583 176.303 174.700 0.033 0.000 1.020 218 T CA 0.554 62.661 62.100 0.012 0.000 1.145 218 T CB 0.225 69.205 68.868 0.187 0.000 0.876 218 T HN 0.077 nan 8.240 nan 0.000 0.449 219 L N 0.551 121.842 121.223 0.113 0.000 2.585 219 L HA 0.414 4.758 4.340 0.007 0.000 0.226 219 L C 1.083 178.137 176.870 0.306 0.000 1.113 219 L CA -0.244 54.689 54.840 0.155 0.000 0.876 219 L CB -0.265 41.815 42.059 0.035 0.000 1.072 219 L HN 0.421 nan 8.230 nan 0.000 0.468 220 G N 0.283 109.260 108.800 0.294 0.000 2.719 220 G HA2 -0.186 3.778 3.960 0.007 0.000 0.686 220 G HA3 -0.186 3.778 3.960 0.007 0.000 0.686 220 G C -0.272 174.757 174.900 0.215 0.000 1.201 220 G CA -0.875 44.392 45.100 0.279 0.000 0.768 220 G HN -0.077 nan 8.290 nan 0.000 0.629 221 T N 4.935 119.502 114.554 0.021 0.000 2.829 221 T HA 0.443 4.798 4.350 0.007 0.000 0.293 221 T C -1.194 173.294 174.700 -0.354 0.000 0.970 221 T CA 0.428 62.262 62.100 -0.443 0.000 1.168 221 T CB 1.026 69.735 68.868 -0.265 0.000 0.911 221 T HN 0.651 nan 8.240 nan 0.000 0.535 222 P HA 0.347 nan 4.420 nan 0.000 0.278 222 P C -1.025 176.195 177.300 -0.133 0.000 1.238 222 P CA -0.440 62.411 63.100 -0.414 0.000 0.794 222 P CB 1.003 32.258 31.700 -0.743 0.000 0.955 223 D N -0.197 120.179 120.400 -0.041 0.000 2.744 223 D HA 0.165 4.809 4.640 0.007 0.000 0.304 223 D C 0.795 177.075 176.300 -0.034 0.000 1.179 223 D CA -0.573 53.402 54.000 -0.041 0.000 1.024 223 D CB 0.018 40.816 40.800 -0.003 0.000 1.453 223 D HN 0.087 nan 8.370 nan 0.000 0.529 224 E N -0.445 119.714 120.200 -0.067 0.000 2.267 224 E HA -0.058 4.297 4.350 0.007 0.000 0.197 224 E C 1.922 178.539 176.600 0.027 0.000 0.998 224 E CA 0.482 56.856 56.400 -0.044 0.000 0.830 224 E CB -0.165 29.497 29.700 -0.063 0.000 0.751 224 E HN 0.353 nan 8.360 nan 0.000 0.491 225 V N 0.958 120.896 119.914 0.039 0.000 2.244 225 V HA -0.202 3.922 4.120 0.007 0.000 0.244 225 V C 2.535 178.685 176.094 0.094 0.000 1.042 225 V CA 1.909 64.243 62.300 0.057 0.000 1.006 225 V CB -0.580 31.275 31.823 0.053 0.000 0.641 225 V HN 0.265 nan 8.190 nan 0.000 0.446 226 V N -4.663 115.331 119.914 0.133 0.000 3.235 226 V HA 0.086 4.210 4.120 0.007 0.000 0.259 226 V C 0.700 176.952 176.094 0.263 0.000 1.133 226 V CA 0.363 62.771 62.300 0.180 0.000 1.128 226 V CB 0.052 32.018 31.823 0.239 0.000 0.757 226 V HN 0.600 nan 8.190 nan 0.000 0.469 227 W N 3.792 125.105 121.300 0.023 0.000 2.330 227 W HA 0.549 5.213 4.660 0.007 0.000 0.286 227 W C -3.094 173.412 176.519 -0.022 0.000 1.019 227 W CA -3.244 54.114 57.345 0.021 0.000 1.485 227 W CB 1.015 30.478 29.460 0.006 0.000 1.457 227 W HN 0.096 nan 8.180 nan 0.000 0.359 228 P HA 0.132 nan 4.420 nan 0.000 0.260 228 P C 0.937 178.268 177.300 0.053 0.000 1.185 228 P CA 2.043 65.217 63.100 0.123 0.000 0.763 228 P CB 0.680 32.449 31.700 0.115 0.000 0.776 229 G N 2.356 111.094 108.800 -0.105 0.000 2.213 229 G HA2 -0.330 3.634 3.960 0.007 0.000 0.236 229 G HA3 -0.330 3.634 3.960 0.007 0.000 0.236 229 G C 0.862 175.520 174.900 -0.403 0.000 0.991 229 G CA 0.083 45.076 45.100 -0.178 0.000 0.629 229 G HN 0.481 nan 8.290 nan 0.000 0.517 230 V N 1.975 121.486 119.914 -0.672 0.000 2.380 230 V HA -0.178 3.946 4.120 0.007 0.000 0.251 230 V C 3.007 178.533 176.094 -0.946 0.000 1.063 230 V CA 4.095 65.763 62.300 -1.052 0.000 1.055 230 V CB -0.574 30.581 31.823 -1.113 0.000 0.657 230 V HN 1.179 nan 8.190 nan 0.000 0.455 231 T N -3.434 110.551 114.554 -0.948 0.000 3.113 231 T HA -0.036 4.318 4.350 0.007 0.000 0.263 231 T C 1.680 176.102 174.700 -0.464 0.000 1.143 231 T CA 1.309 62.737 62.100 -1.120 0.000 1.090 231 T CB -0.205 68.243 68.868 -0.699 0.000 0.922 231 T HN 0.501 nan 8.240 nan 0.000 0.521 232 S N 0.925 116.423 115.700 -0.336 0.000 2.478 232 S HA 0.317 4.792 4.470 0.007 0.000 0.222 232 S C 0.964 175.496 174.600 -0.114 0.000 1.008 232 S CA -0.107 57.992 58.200 -0.167 0.000 0.928 232 S CB -0.291 62.832 63.200 -0.129 0.000 0.781 232 S HN 0.462 nan 8.310 nan 0.000 0.518 233 M N 2.067 121.570 119.600 -0.162 0.000 2.240 233 M HA 0.018 4.502 4.480 0.007 0.000 0.346 233 M C -1.640 174.672 176.300 0.020 0.000 1.236 233 M CA -0.822 54.434 55.300 -0.072 0.000 0.986 233 M CB -0.674 31.858 32.600 -0.113 0.000 1.786 233 M HN -0.086 nan 8.290 nan 0.000 0.457 234 P HA -0.174 nan 4.420 nan 0.000 0.216 234 P C 0.301 177.630 177.300 0.049 0.000 1.157 234 P CA 1.505 64.623 63.100 0.030 0.000 0.880 234 P CB 0.183 31.895 31.700 0.020 0.000 0.791 235 D N -3.084 117.364 120.400 0.080 0.000 2.358 235 D HA 0.034 4.678 4.640 0.007 0.000 0.224 235 D C 0.040 176.433 176.300 0.154 0.000 1.123 235 D CA -0.183 53.874 54.000 0.094 0.000 0.833 235 D CB -0.570 40.288 40.800 0.097 0.000 0.946 235 D HN 0.227 nan 8.370 nan 0.000 0.505 236 Y N 2.067 122.380 120.300 0.021 0.000 2.377 236 Y HA 0.159 4.714 4.550 0.008 0.000 0.330 236 Y C -0.018 175.697 175.900 -0.309 0.000 1.108 236 Y CA -0.106 57.988 58.100 -0.010 0.000 1.308 236 Y CB 0.551 38.983 38.460 -0.047 0.000 1.216 236 Y HN -0.367 nan 8.280 nan 0.000 0.518 237 K N 7.981 127.470 120.400 -1.519 0.000 2.450 237 K HA 0.267 4.592 4.320 0.007 0.000 0.257 237 K C -2.348 173.561 176.600 -1.152 0.000 0.953 237 K CA -2.075 53.534 56.287 -1.130 0.000 0.844 237 K CB 1.576 33.435 32.500 -1.069 0.000 1.103 237 K HN 0.417 nan 8.250 nan 0.000 0.429 238 P HA -0.165 nan 4.420 nan 0.000 0.224 238 P C 0.788 177.959 177.300 -0.215 0.000 1.142 238 P CA 1.150 64.149 63.100 -0.169 0.000 0.778 238 P CB 0.257 31.936 31.700 -0.036 0.000 0.764 239 S N -2.828 112.686 115.700 -0.310 0.000 2.605 239 S HA 0.088 4.563 4.470 0.007 0.000 0.217 239 S C 0.450 175.013 174.600 -0.063 0.000 0.958 239 S CA -0.449 57.649 58.200 -0.169 0.000 0.919 239 S CB -0.970 62.154 63.200 -0.127 0.000 0.780 239 S HN -0.160 nan 8.310 nan 0.000 0.507 240 F N 3.395 123.299 119.950 -0.077 0.000 2.572 240 F HA 0.389 4.921 4.527 0.007 0.000 0.370 240 F C -2.082 173.625 175.800 -0.156 0.000 1.103 240 F CA -2.553 55.462 58.000 0.026 0.000 1.286 240 F CB -0.599 38.476 39.000 0.124 0.000 1.105 240 F HN 0.032 nan 8.300 nan 0.000 0.583 241 P HA -0.008 nan 4.420 nan 0.000 0.265 241 P C -0.645 176.354 177.300 -0.502 0.000 1.193 241 P CA -0.071 62.677 63.100 -0.586 0.000 0.765 241 P CB 0.431 31.337 31.700 -1.322 0.000 0.823 242 K N 3.617 123.781 120.400 -0.394 0.000 2.219 242 K HA 0.169 4.493 4.320 0.007 0.000 0.280 242 K C -0.341 176.134 176.600 -0.207 0.000 1.104 242 K CA 0.148 56.310 56.287 -0.209 0.000 0.925 242 K CB 0.178 32.601 32.500 -0.128 0.000 1.261 242 K HN 0.524 nan 8.250 nan 0.000 0.445 243 W N 1.008 122.263 121.300 -0.075 0.000 2.438 243 W HA 0.370 5.034 4.660 0.007 0.000 0.324 243 W C 0.463 176.978 176.519 -0.006 0.000 1.119 243 W CA -1.015 56.309 57.345 -0.034 0.000 1.221 243 W CB 1.351 30.805 29.460 -0.011 0.000 1.253 243 W HN 0.411 nan 8.180 nan 0.000 0.555 244 A N 3.568 126.539 122.820 0.252 0.000 2.322 244 A HA 0.396 4.720 4.320 0.007 0.000 0.269 244 A C 0.220 177.905 177.584 0.167 0.000 1.094 244 A CA -0.541 51.593 52.037 0.162 0.000 0.807 244 A CB 0.395 19.464 19.000 0.115 0.000 1.047 244 A HN 0.686 nan 8.150 nan 0.000 0.487 245 R N 1.112 121.698 120.500 0.143 0.000 2.442 245 R HA 0.157 4.501 4.340 0.007 0.000 0.291 245 R C -0.114 176.239 176.300 0.090 0.000 1.069 245 R CA 0.029 56.210 56.100 0.135 0.000 1.022 245 R CB 0.305 30.698 30.300 0.157 0.000 0.976 245 R HN 0.839 nan 8.270 nan 0.000 0.443 246 Q N 2.811 122.640 119.800 0.049 0.000 2.256 246 Q HA 0.053 4.397 4.340 0.007 0.000 0.254 246 Q C -1.039 174.955 176.000 -0.011 0.000 0.916 246 Q CA -0.599 55.207 55.803 0.005 0.000 0.932 246 Q CB 1.286 30.001 28.738 -0.040 0.000 1.207 246 Q HN 0.547 nan 8.270 nan 0.000 0.426 247 D N 2.398 122.805 120.400 0.011 0.000 2.533 247 D HA -0.111 4.533 4.640 0.007 0.000 0.236 247 D C 0.189 176.493 176.300 0.006 0.000 1.137 247 D CA 0.539 54.564 54.000 0.042 0.000 0.867 247 D CB 0.432 41.255 40.800 0.038 0.000 1.170 247 D HN 0.526 nan 8.370 nan 0.000 0.474 248 F N 1.774 121.698 119.950 -0.044 0.000 2.307 248 F HA -0.213 4.320 4.527 0.009 0.000 0.301 248 F C 2.587 178.328 175.800 -0.098 0.000 1.076 248 F CA 1.412 59.361 58.000 -0.084 0.000 1.383 248 F CB -0.114 38.827 39.000 -0.099 0.000 1.055 248 F HN 0.473 nan 8.300 nan 0.000 0.526 249 S N -0.471 115.278 115.700 0.082 0.000 2.419 249 S HA -0.259 4.215 4.470 0.007 0.000 0.233 249 S C 1.895 176.473 174.600 -0.037 0.000 1.016 249 S CA 1.344 59.557 58.200 0.021 0.000 0.974 249 S CB -0.408 62.802 63.200 0.016 0.000 0.786 249 S HN 0.372 nan 8.310 nan 0.000 0.492 250 K N 0.784 121.144 120.400 -0.067 0.000 2.426 250 K HA 0.299 4.624 4.320 0.007 0.000 0.193 250 K C 1.407 177.910 176.600 -0.163 0.000 1.028 250 K CA 0.484 56.712 56.287 -0.098 0.000 1.047 250 K CB -0.031 32.419 32.500 -0.083 0.000 0.821 250 K HN 0.302 nan 8.250 nan 0.000 0.513 251 V N -0.050 119.725 119.914 -0.231 0.000 2.374 251 V HA -0.014 4.110 4.120 0.007 0.000 0.241 251 V C 0.917 176.843 176.094 -0.281 0.000 1.034 251 V CA 1.104 63.199 62.300 -0.342 0.000 1.037 251 V CB 0.707 32.139 31.823 -0.653 0.000 0.682 251 V HN 0.264 nan 8.190 nan 0.000 0.463 252 V N -0.666 119.123 119.914 -0.208 0.000 2.592 252 V HA 0.483 4.608 4.120 0.007 0.000 0.278 252 V C -2.534 173.473 176.094 -0.146 0.000 1.087 252 V CA -1.899 60.280 62.300 -0.201 0.000 1.282 252 V CB 0.084 31.754 31.823 -0.255 0.000 1.543 252 V HN 0.306 nan 8.190 nan 0.000 0.606 253 P HA 0.429 nan 4.420 nan 0.000 0.282 253 P C -2.442 174.810 177.300 -0.080 0.000 1.249 253 P CA -1.434 61.616 63.100 -0.083 0.000 0.806 253 P CB 1.682 33.339 31.700 -0.072 0.000 0.984 254 P HA 0.201 nan 4.420 nan 0.000 0.250 254 P C 0.062 177.345 177.300 -0.027 0.000 1.808 254 P CA -0.634 62.444 63.100 -0.037 0.000 1.117 254 P CB -0.010 31.675 31.700 -0.024 0.000 1.602 255 L N 2.283 123.473 121.223 -0.054 0.000 2.543 255 L HA 0.027 4.372 4.340 0.007 0.000 0.285 255 L C 0.431 177.291 176.870 -0.017 0.000 1.236 255 L CA 0.403 55.216 54.840 -0.045 0.000 0.871 255 L CB -0.187 41.773 42.059 -0.164 0.000 1.121 255 L HN 0.124 nan 8.230 nan 0.000 0.501 256 D N 1.669 122.094 120.400 0.042 0.000 2.398 256 D HA 0.074 4.719 4.640 0.007 0.000 0.247 256 D C 0.821 177.135 176.300 0.023 0.000 1.227 256 D CA -0.166 53.864 54.000 0.050 0.000 0.980 256 D CB 0.427 41.286 40.800 0.099 0.000 1.106 256 D HN 0.641 nan 8.370 nan 0.000 0.493 257 E N -0.362 119.855 120.200 0.028 0.000 2.130 257 E HA -0.240 4.114 4.350 0.007 0.000 0.196 257 E C 1.100 177.715 176.600 0.025 0.000 0.998 257 E CA 1.651 58.059 56.400 0.013 0.000 0.806 257 E CB -0.258 29.455 29.700 0.021 0.000 0.738 257 E HN 0.490 nan 8.360 nan 0.000 0.459 258 D N -1.007 119.454 120.400 0.102 0.000 2.117 258 D HA -0.091 4.553 4.640 0.007 0.000 0.198 258 D C 1.829 178.135 176.300 0.011 0.000 0.982 258 D CA 1.456 55.577 54.000 0.203 0.000 0.828 258 D CB -0.537 40.476 40.800 0.354 0.000 0.967 258 D HN 0.382 nan 8.370 nan 0.000 0.464 259 G N 0.767 109.449 108.800 -0.198 0.000 2.402 259 G HA2 -0.240 3.724 3.960 0.007 0.000 0.216 259 G HA3 -0.240 3.724 3.960 0.007 0.000 0.216 259 G C 1.702 176.323 174.900 -0.465 0.000 1.162 259 G CA 0.158 44.788 45.100 -0.783 0.000 0.777 259 G HN 0.205 nan 8.290 nan 0.000 0.539 260 R N 0.294 120.614 120.500 -0.300 0.000 2.152 260 R HA -0.019 4.325 4.340 0.007 0.000 0.232 260 R C 2.758 178.808 176.300 -0.416 0.000 1.117 260 R CA 1.171 57.086 56.100 -0.310 0.000 0.981 260 R CB -0.259 29.947 30.300 -0.158 0.000 0.870 260 R HN 0.408 nan 8.270 nan 0.000 0.451 261 S N 0.771 116.306 115.700 -0.273 0.000 2.395 261 S HA -0.063 4.411 4.470 0.007 0.000 0.225 261 S C 1.818 176.247 174.600 -0.285 0.000 1.027 261 S CA 0.530 58.612 58.200 -0.196 0.000 0.965 261 S CB -0.006 63.223 63.200 0.048 0.000 0.812 261 S HN 0.201 nan 8.310 nan 0.000 0.482 262 L N 1.512 122.441 121.223 -0.489 0.000 2.027 262 L HA 0.145 4.490 4.340 0.007 0.000 0.206 262 L C 2.121 178.774 176.870 -0.361 0.000 1.074 262 L CA 1.616 56.073 54.840 -0.638 0.000 0.745 262 L CB -0.972 40.562 42.059 -0.876 0.000 0.898 262 L HN 0.415 nan 8.230 nan 0.000 0.433 263 L N -0.350 120.676 121.223 -0.329 0.000 2.012 263 L HA -0.212 4.132 4.340 0.007 0.000 0.210 263 L C 2.769 179.355 176.870 -0.473 0.000 1.073 263 L CA 2.282 56.947 54.840 -0.291 0.000 0.748 263 L CB -0.970 40.881 42.059 -0.347 0.000 0.891 263 L HN 0.599 nan 8.230 nan 0.000 0.431 264 S N -1.622 113.575 115.700 -0.839 0.000 2.400 264 S HA -0.264 4.211 4.470 0.007 0.000 0.232 264 S C 1.869 176.001 174.600 -0.781 0.000 1.025 264 S CA 1.367 58.975 58.200 -0.986 0.000 0.993 264 S CB -0.670 61.869 63.200 -1.102 0.000 0.808 264 S HN 0.691 nan 8.310 nan 0.000 0.478 265 Q N 0.112 119.556 119.800 -0.593 0.000 2.245 265 Q HA 0.230 4.574 4.340 0.007 0.000 0.201 265 Q C 2.021 177.839 176.000 -0.302 0.000 0.955 265 Q CA 0.959 56.449 55.803 -0.523 0.000 0.870 265 Q CB -0.236 28.408 28.738 -0.156 0.000 0.945 265 Q HN 0.633 nan 8.270 nan 0.000 0.461 266 M N -0.226 119.231 119.600 -0.239 0.000 2.506 266 M HA 0.011 4.495 4.480 0.007 0.000 0.260 266 M C 0.854 177.065 176.300 -0.149 0.000 1.104 266 M CA 0.830 56.066 55.300 -0.108 0.000 1.112 266 M CB 0.517 33.075 32.600 -0.071 0.000 1.401 266 M HN 0.098 nan 8.290 nan 0.000 0.473 267 L N -0.579 120.472 121.223 -0.287 0.000 3.017 267 L HA 0.211 4.556 4.340 0.007 0.000 0.255 267 L C -0.125 176.719 176.870 -0.044 0.000 1.247 267 L CA -0.479 54.138 54.840 -0.371 0.000 1.038 267 L CB -0.401 41.370 42.059 -0.479 0.000 1.380 267 L HN 0.135 nan 8.230 nan 0.000 0.548 268 H N -0.740 118.363 119.070 0.056 0.000 2.764 268 H HA 0.020 4.580 4.556 0.007 0.000 0.341 268 H C 0.554 175.908 175.328 0.044 0.000 1.072 268 H CA 0.227 56.296 56.048 0.035 0.000 1.444 268 H CB 0.973 30.743 29.762 0.015 0.000 1.458 268 H HN 0.036 nan 8.280 nan 0.000 0.572 269 Y N 0.562 120.939 120.300 0.129 0.000 2.128 269 Y HA -0.200 4.354 4.550 0.007 0.000 0.284 269 Y C 1.435 176.694 175.900 -1.067 0.000 1.154 269 Y CA 1.455 59.359 58.100 -0.327 0.000 1.149 269 Y CB -0.057 38.347 38.460 -0.094 0.000 0.976 269 Y HN 0.569 nan 8.280 nan 0.000 0.505 270 D N 0.542 120.579 120.400 -0.605 0.000 2.363 270 D HA 0.008 4.652 4.640 0.007 0.000 0.263 270 D C -1.926 174.186 176.300 -0.313 0.000 1.258 270 D CA -1.603 51.975 54.000 -0.704 0.000 0.907 270 D CB 1.189 41.843 40.800 -0.244 0.000 1.107 270 D HN 0.064 nan 8.370 nan 0.000 0.495 271 P HA -0.135 nan 4.420 nan 0.000 0.216 271 P C 1.163 178.479 177.300 0.027 0.000 1.150 271 P CA 0.950 64.028 63.100 -0.037 0.000 0.843 271 P CB 0.167 31.897 31.700 0.051 0.000 0.787 272 N N -0.949 117.770 118.700 0.031 0.000 2.381 272 N HA -0.123 4.621 4.740 0.007 0.000 0.182 272 N C 1.341 176.874 175.510 0.039 0.000 1.025 272 N CA 0.702 53.782 53.050 0.050 0.000 0.888 272 N CB 0.067 38.592 38.487 0.063 0.000 0.965 272 N HN -0.023 nan 8.380 nan 0.000 0.438 273 K N 0.874 121.281 120.400 0.013 0.000 2.323 273 K HA 0.051 4.375 4.320 0.007 0.000 0.197 273 K C 0.530 177.202 176.600 0.120 0.000 1.043 273 K CA -0.018 56.273 56.287 0.006 0.000 0.997 273 K CB 0.013 32.433 32.500 -0.134 0.000 0.807 273 K HN 0.158 nan 8.250 nan 0.000 0.497 274 R N 1.794 122.380 120.500 0.143 0.000 2.585 274 R HA -0.004 4.340 4.340 0.007 0.000 0.275 274 R C 0.284 176.677 176.300 0.155 0.000 1.018 274 R CA -0.065 56.151 56.100 0.193 0.000 1.072 274 R CB 0.243 30.641 30.300 0.163 0.000 0.953 274 R HN -0.019 nan 8.270 nan 0.000 0.419 275 I N 3.443 124.101 120.570 0.147 0.000 2.752 275 I HA -0.083 4.091 4.170 0.007 0.000 0.287 275 I C 0.297 176.489 176.117 0.125 0.000 1.188 275 I CA 0.898 62.274 61.300 0.126 0.000 1.427 275 I CB 0.810 38.872 38.000 0.102 0.000 1.365 275 I HN 0.788 nan 8.210 nan 0.000 0.585 276 S N 6.052 121.827 115.700 0.124 0.000 2.632 276 S HA 0.473 4.948 4.470 0.007 0.000 0.271 276 S C 1.068 175.752 174.600 0.139 0.000 1.260 276 S CA -0.188 58.093 58.200 0.135 0.000 1.010 276 S CB 1.602 64.872 63.200 0.117 0.000 0.965 276 S HN 0.748 nan 8.310 nan 0.000 0.534 277 A N 1.697 124.616 122.820 0.166 0.000 1.908 277 A HA -0.108 4.216 4.320 0.007 0.000 0.218 277 A C 2.093 179.711 177.584 0.056 0.000 1.181 277 A CA 2.031 54.128 52.037 0.101 0.000 0.627 277 A CB -1.005 18.037 19.000 0.070 0.000 0.818 277 A HN 0.834 nan 8.150 nan 0.000 0.445 278 K N 0.217 120.659 120.400 0.070 0.000 2.057 278 K HA 0.026 4.351 4.320 0.007 0.000 0.207 278 K C 1.920 178.566 176.600 0.076 0.000 1.049 278 K CA 1.700 58.017 56.287 0.050 0.000 0.931 278 K CB -0.615 31.920 32.500 0.058 0.000 0.714 278 K HN 0.336 nan 8.250 nan 0.000 0.440 279 A N 0.095 122.976 122.820 0.101 0.000 2.014 279 A HA 0.102 4.427 4.320 0.007 0.000 0.218 279 A C 2.244 179.936 177.584 0.179 0.000 1.163 279 A CA 1.525 53.638 52.037 0.126 0.000 0.652 279 A CB -0.704 18.368 19.000 0.120 0.000 0.808 279 A HN 0.372 nan 8.150 nan 0.000 0.449 280 A N -0.227 122.702 122.820 0.181 0.000 2.015 280 A HA 0.070 4.395 4.320 0.007 0.000 0.219 280 A C 1.976 179.794 177.584 0.389 0.000 1.163 280 A CA 1.112 53.309 52.037 0.266 0.000 0.646 280 A CB -0.507 18.615 19.000 0.203 0.000 0.806 280 A HN 0.465 nan 8.150 nan 0.000 0.448 281 L N -1.185 120.157 121.223 0.199 0.000 2.275 281 L HA -0.092 4.253 4.340 0.007 0.000 0.215 281 L C 2.374 179.463 176.870 0.366 0.000 1.119 281 L CA 0.850 55.774 54.840 0.140 0.000 0.790 281 L CB -0.199 41.803 42.059 -0.095 0.000 0.919 281 L HN 0.408 nan 8.230 nan 0.000 0.443 282 A N -2.382 120.625 122.820 0.310 0.000 2.423 282 A HA 0.035 4.360 4.320 0.007 0.000 0.246 282 A C 0.554 178.306 177.584 0.280 0.000 1.278 282 A CA -0.285 51.912 52.037 0.266 0.000 0.903 282 A CB -0.532 18.566 19.000 0.164 0.000 0.997 282 A HN 0.251 nan 8.150 nan 0.000 0.510 283 H N 0.774 120.026 119.070 0.303 0.000 2.683 283 H HA 0.164 4.725 4.556 0.009 0.000 0.339 283 H C -1.842 173.582 175.328 0.160 0.000 1.081 283 H CA -1.383 54.785 56.048 0.200 0.000 1.432 283 H CB 1.386 31.250 29.762 0.170 0.000 1.462 283 H HN 0.006 nan 8.280 nan 0.000 0.557 284 P HA -0.205 nan 4.420 nan 0.000 0.218 284 P C 1.358 178.735 177.300 0.129 0.000 1.146 284 P CA 0.981 64.080 63.100 -0.002 0.000 0.820 284 P CB -0.197 31.431 31.700 -0.119 0.000 0.778 285 F N -0.667 119.378 119.950 0.159 0.000 2.250 285 F HA -0.151 4.380 4.527 0.006 0.000 0.301 285 F C 1.291 176.913 175.800 -0.296 0.000 1.077 285 F CA 1.371 59.289 58.000 -0.136 0.000 1.348 285 F CB -0.566 38.199 39.000 -0.393 0.000 1.040 285 F HN -0.171 nan 8.300 nan 0.000 0.509 286 F N -0.024 119.939 119.950 0.022 0.000 2.660 286 F HA 0.184 4.715 4.527 0.007 0.000 0.302 286 F C 2.116 177.805 175.800 -0.185 0.000 1.103 286 F CA -0.034 57.860 58.000 -0.177 0.000 1.340 286 F CB -1.142 37.870 39.000 0.020 0.000 1.048 286 F HN 0.051 nan 8.300 nan 0.000 0.551 287 Q N 1.179 120.978 119.800 -0.002 0.000 2.135 287 Q HA -0.211 4.133 4.340 0.007 0.000 0.204 287 Q C 0.607 176.563 176.000 -0.073 0.000 0.981 287 Q CA 1.920 57.713 55.803 -0.018 0.000 0.856 287 Q CB -0.029 28.699 28.738 -0.017 0.000 0.902 287 Q HN 0.429 nan 8.270 nan 0.000 0.425 288 D N -0.260 120.067 120.400 -0.122 0.000 2.894 288 D HA 0.057 4.701 4.640 0.007 0.000 0.273 288 D C -0.285 175.914 176.300 -0.169 0.000 1.328 288 D CA -0.334 53.589 54.000 -0.128 0.000 0.845 288 D CB 0.121 40.854 40.800 -0.112 0.000 1.072 288 D HN 0.025 nan 8.370 nan 0.000 0.484 289 V N 1.238 121.027 119.914 -0.208 0.000 2.637 289 V HA 0.485 4.609 4.120 0.007 0.000 0.296 289 V C 0.319 176.268 176.094 -0.241 0.000 1.046 289 V CA 0.628 62.768 62.300 -0.267 0.000 1.066 289 V CB 0.916 32.444 31.823 -0.492 0.000 0.968 289 V HN 0.639 nan 8.190 nan 0.000 0.483 290 T N 3.184 117.627 114.554 -0.185 0.000 2.716 290 T HA 0.511 4.866 4.350 0.007 0.000 0.286 290 T C -0.613 174.027 174.700 -0.101 0.000 1.052 290 T CA -0.852 61.169 62.100 -0.131 0.000 1.024 290 T CB 1.650 70.461 68.868 -0.095 0.000 1.349 290 T HN 0.656 nan 8.240 nan 0.000 0.525 291 K N 2.166 122.527 120.400 -0.065 0.000 2.687 291 K HA 0.401 4.726 4.320 0.007 0.000 0.197 291 K C -2.465 174.117 176.600 -0.031 0.000 1.049 291 K CA -1.622 54.645 56.287 -0.034 0.000 1.030 291 K CB 0.693 33.186 32.500 -0.012 0.000 1.261 291 K HN 0.540 nan 8.250 nan 0.000 0.565 292 P HA 0.120 nan 4.420 nan 0.000 0.276 292 P C -0.434 176.850 177.300 -0.026 0.000 1.261 292 P CA -0.635 62.443 63.100 -0.037 0.000 0.800 292 P CB 1.161 32.833 31.700 -0.047 0.000 1.066 293 V N -1.890 118.018 119.914 -0.010 0.000 2.472 293 V HA 0.577 4.702 4.120 0.007 0.000 0.290 293 V C -2.086 174.017 176.094 0.016 0.000 1.037 293 V CA -1.920 60.378 62.300 -0.003 0.000 0.908 293 V CB 0.770 32.587 31.823 -0.009 0.000 0.985 293 V HN 0.529 nan 8.190 nan 0.000 0.454 294 P HA 0.295 nan 4.420 nan 0.000 0.279 294 P C -1.143 176.216 177.300 0.099 0.000 1.276 294 P CA -0.244 62.892 63.100 0.061 0.000 0.801 294 P CB 0.784 32.407 31.700 -0.130 0.000 1.127 295 H N 1.051 120.202 119.070 0.133 0.000 2.725 295 H HA 0.388 4.948 4.556 0.007 0.000 0.283 295 H C -0.793 174.629 175.328 0.157 0.000 1.110 295 H CA -0.434 55.682 56.048 0.113 0.000 1.289 295 H CB -0.355 29.475 29.762 0.114 0.000 1.400 295 H HN 0.232 nan 8.280 nan 0.000 0.493 296 L N 3.899 125.165 121.223 0.071 0.000 2.360 296 L HA 0.494 4.839 4.340 0.007 0.000 0.271 296 L C 0.715 177.649 176.870 0.106 0.000 1.057 296 L CA -0.867 54.044 54.840 0.119 0.000 0.803 296 L CB 1.684 43.728 42.059 -0.026 0.000 1.207 296 L HN 0.357 nan 8.230 nan 0.000 0.445 297 R N 3.138 123.735 120.500 0.163 0.000 2.275 297 R HA 0.610 4.955 4.340 0.007 0.000 0.326 297 R C -1.309 175.049 176.300 0.097 0.000 0.973 297 R CA -0.409 55.769 56.100 0.131 0.000 0.854 297 R CB 0.699 31.094 30.300 0.158 0.000 1.156 297 R HN 0.642 nan 8.270 nan 0.000 0.487 298 L N 0.000 121.259 121.223 0.060 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.888 54.840 0.080 0.000 0.813 298 L CB 0.000 42.072 42.059 0.022 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502