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 3he6_1_A DATA FIRST_RESID 8 DATA SEQUENCE YTFRCLQMSS FANRSWSRTD SVVWLGDLQT HRWSNDSATI SFTKPWSQGK DATA SEQUENCE LSNQQWEKLQ HMFQVYRVSF TRDIQELVKM MSXXXXYPIE IQLSAGCEMY DATA SEQUENCE PGXASESFLH VAFQGKYVVR FWGTSWQTVP GAPSWLDLPI KVLNADQGTS DATA SEQUENCE ATVQMLLNDT CPLFVRGLLE AGKSDLEKQE KPVAWLSSVP SSAHGHRQLV DATA SEQUENCE cHVSGFYPKP VWVMWMRGDQ EQQGTHRGDF LPNADETWYL QATLDVEAGE DATA SEQUENCE EAGLAcRVKH SSLGGQDIIL YWGXLHHILD AQKMVWNHRH HH 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.995 175.900 0.158 0.000 1.272 8 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 8 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 9 T N 4.527 119.259 114.554 0.297 0.000 2.749 9 T HA 0.394 4.744 4.350 0.000 0.000 0.287 9 T C -1.024 173.944 174.700 0.446 0.000 0.970 9 T CA -0.338 61.961 62.100 0.330 0.000 0.980 9 T CB 0.245 69.232 68.868 0.197 0.000 0.924 9 T HN 0.384 nan 8.240 nan 0.000 0.456 10 F N 5.741 125.908 119.950 0.362 0.000 2.385 10 F HA 0.541 5.069 4.527 0.000 0.000 0.360 10 F C 0.314 176.366 175.800 0.419 0.000 1.122 10 F CA -1.074 57.147 58.000 0.367 0.000 1.090 10 F CB 0.563 39.749 39.000 0.311 0.000 1.150 10 F HN 0.484 nan 8.300 nan 0.000 0.472 11 R N 5.326 125.765 120.500 -0.102 0.000 2.532 11 R HA 0.659 4.999 4.340 0.000 0.000 0.297 11 R C -1.808 174.393 176.300 -0.166 0.000 0.984 11 R CA -0.767 55.371 56.100 0.063 0.000 0.884 11 R CB 0.528 31.030 30.300 0.336 0.000 1.182 11 R HN 0.578 nan 8.270 nan 0.000 0.442 12 C N 4.470 123.704 119.300 -0.110 0.000 2.347 12 C HA 0.474 4.934 4.460 0.000 0.000 0.353 12 C C 0.069 175.116 174.990 0.096 0.000 1.273 12 C CA -0.640 58.352 59.018 -0.044 0.000 1.861 12 C CB -0.422 27.295 27.740 -0.039 0.000 2.420 12 C HN 0.655 nan 8.230 nan 0.000 0.542 13 L N 3.832 125.129 121.223 0.123 0.000 2.349 13 L HA 0.533 4.873 4.340 0.000 0.000 0.278 13 L C -0.189 176.755 176.870 0.124 0.000 0.996 13 L CA -0.125 54.815 54.840 0.166 0.000 0.825 13 L CB 1.102 43.301 42.059 0.233 0.000 1.243 13 L HN 0.686 nan 8.230 nan 0.000 0.412 14 Q N 3.818 123.687 119.800 0.116 0.000 2.322 14 Q HA 0.630 4.970 4.340 0.000 0.000 0.265 14 Q C -1.362 174.691 176.000 0.088 0.000 0.985 14 Q CA -0.700 55.146 55.803 0.073 0.000 0.849 14 Q CB 2.034 30.794 28.738 0.037 0.000 1.274 14 Q HN 0.612 nan 8.270 nan 0.000 0.449 15 M N 2.251 121.888 119.600 0.061 0.000 2.125 15 M HA 0.377 4.857 4.480 0.000 0.000 0.321 15 M C -1.156 175.175 176.300 0.052 0.000 0.983 15 M CA -0.244 55.102 55.300 0.077 0.000 0.934 15 M CB 2.219 34.858 32.600 0.066 0.000 1.542 15 M HN 0.390 nan 8.290 nan 0.000 0.424 16 S N 1.467 117.243 115.700 0.125 0.000 2.605 16 S HA 0.612 5.082 4.470 0.000 0.000 0.308 16 S C -0.739 173.908 174.600 0.078 0.000 1.113 16 S CA -0.853 57.406 58.200 0.098 0.000 1.049 16 S CB 1.645 65.082 63.200 0.395 0.000 1.001 16 S HN 0.595 nan 8.310 nan 0.000 0.480 17 S N 2.494 118.120 115.700 -0.123 0.000 2.454 17 S HA 0.647 5.117 4.470 0.000 0.000 0.306 17 S C -1.115 173.369 174.600 -0.193 0.000 1.100 17 S CA -0.562 57.638 58.200 0.001 0.000 1.087 17 S CB 0.322 63.596 63.200 0.124 0.000 1.019 17 S HN 0.564 nan 8.310 nan 0.000 0.480 18 F N 1.597 121.688 119.950 0.235 0.000 2.434 18 F HA 0.492 5.020 4.527 0.000 0.000 0.355 18 F C 0.907 176.874 175.800 0.278 0.000 1.115 18 F CA -0.818 57.346 58.000 0.274 0.000 1.010 18 F CB 1.160 40.373 39.000 0.355 0.000 1.234 18 F HN 0.738 nan 8.300 nan 0.000 0.439 19 A N 2.917 125.953 122.820 0.360 0.000 1.903 19 A HA 0.127 4.447 4.320 0.000 0.000 0.213 19 A C 0.685 178.263 177.584 -0.011 0.000 1.185 19 A CA 1.433 53.563 52.037 0.154 0.000 0.628 19 A CB -0.274 18.721 19.000 -0.009 0.000 0.830 19 A HN 0.771 nan 8.150 nan 0.000 0.446 20 N N -3.405 115.160 118.700 -0.225 0.000 3.526 20 N HA 0.207 4.947 4.740 0.000 0.000 0.328 20 N C 0.207 175.142 175.510 -0.959 0.000 1.601 20 N CA -0.269 52.402 53.050 -0.632 0.000 0.834 20 N CB 0.129 38.476 38.487 -0.233 0.000 1.983 20 N HN -0.028 nan 8.380 nan 0.000 0.579 21 R N -0.495 119.633 120.500 -0.620 0.000 2.105 21 R HA -0.067 4.273 4.340 0.000 0.000 0.239 21 R C 0.687 176.921 176.300 -0.111 0.000 1.135 21 R CA 2.428 58.350 56.100 -0.296 0.000 0.967 21 R CB -0.276 29.979 30.300 -0.077 0.000 0.861 21 R HN 0.725 nan 8.270 nan 0.000 0.442 22 S N -2.368 113.295 115.700 -0.061 0.000 2.506 22 S HA 0.025 4.495 4.470 0.000 0.000 0.219 22 S C 0.120 174.754 174.600 0.056 0.000 1.031 22 S CA -0.683 57.523 58.200 0.010 0.000 0.911 22 S CB 0.043 63.256 63.200 0.021 0.000 0.812 22 S HN 0.397 nan 8.310 nan 0.000 0.497 23 W N 3.506 124.741 121.300 -0.108 0.000 2.391 23 W HA 0.661 5.321 4.660 0.000 0.000 0.311 23 W C -0.399 176.051 176.519 -0.115 0.000 1.087 23 W CA -0.041 57.245 57.345 -0.099 0.000 1.209 23 W CB 1.427 30.830 29.460 -0.094 0.000 1.273 23 W HN 0.255 nan 8.180 nan 0.000 0.482 24 S N 5.609 120.965 115.700 -0.573 0.000 2.565 24 S HA 0.774 5.244 4.470 0.000 0.000 0.269 24 S C -1.252 172.718 174.600 -1.050 0.000 1.153 24 S CA -1.277 56.496 58.200 -0.712 0.000 0.835 24 S CB 1.995 64.816 63.200 -0.631 0.000 1.122 24 S HN 0.781 nan 8.310 nan 0.000 0.462 25 R N -0.090 119.897 120.500 -0.854 0.000 2.740 25 R HA 0.807 5.147 4.340 0.000 0.000 0.273 25 R C -1.486 174.561 176.300 -0.422 0.000 0.998 25 R CA -0.655 55.076 56.100 -0.615 0.000 0.900 25 R CB 1.681 31.655 30.300 -0.544 0.000 1.223 25 R HN 0.756 nan 8.270 nan 0.000 0.466 26 T N 0.375 114.721 114.554 -0.347 0.000 2.921 26 T HA 0.421 4.771 4.350 0.000 0.000 0.297 26 T C -1.503 173.029 174.700 -0.280 0.000 1.013 26 T CA -0.617 61.328 62.100 -0.260 0.000 0.990 26 T CB 1.422 70.166 68.868 -0.207 0.000 1.023 26 T HN 0.657 nan 8.240 nan 0.000 0.447 27 D N 2.575 122.866 120.400 -0.181 0.000 2.738 27 D HA 0.607 5.247 4.640 0.000 0.000 0.237 27 D C -0.733 175.525 176.300 -0.070 0.000 1.123 27 D CA -0.381 53.532 54.000 -0.146 0.000 0.856 27 D CB 2.324 43.079 40.800 -0.075 0.000 1.552 27 D HN 0.741 nan 8.370 nan 0.000 0.480 28 S N -0.626 115.055 115.700 -0.031 0.000 2.607 28 S HA 0.812 5.282 4.470 0.000 0.000 0.273 28 S C -0.813 173.826 174.600 0.064 0.000 1.148 28 S CA -0.707 57.516 58.200 0.039 0.000 0.833 28 S CB 1.822 65.052 63.200 0.050 0.000 1.130 28 S HN 0.406 nan 8.310 nan 0.000 0.470 29 V N -1.439 118.510 119.914 0.058 0.000 3.049 29 V HA 0.940 5.060 4.120 0.000 0.000 0.309 29 V C -1.227 174.842 176.094 -0.043 0.000 1.148 29 V CA -0.829 61.462 62.300 -0.016 0.000 0.990 29 V CB 1.370 33.165 31.823 -0.047 0.000 1.039 29 V HN 0.918 nan 8.190 nan 0.000 0.430 30 V N 2.111 121.933 119.914 -0.153 0.000 2.487 30 V HA 0.557 4.677 4.120 0.000 0.000 0.298 30 V C -1.297 174.653 176.094 -0.241 0.000 1.028 30 V CA -0.271 61.959 62.300 -0.117 0.000 0.860 30 V CB 1.755 33.606 31.823 0.048 0.000 0.991 30 V HN 0.977 nan 8.190 nan 0.000 0.427 31 W N 5.189 126.442 121.300 -0.079 0.000 2.471 31 W HA 0.681 5.341 4.660 0.000 0.000 0.318 31 W C -0.562 175.981 176.519 0.040 0.000 1.034 31 W CA -0.597 56.758 57.345 0.018 0.000 1.224 31 W CB 1.747 31.240 29.460 0.054 0.000 1.335 31 W HN 0.409 nan 8.180 nan 0.000 0.452 32 L N 5.155 126.634 121.223 0.427 0.000 2.262 32 L HA 0.804 5.144 4.340 0.000 0.000 0.288 32 L C 0.768 177.945 176.870 0.511 0.000 1.035 32 L CA 0.793 55.950 54.840 0.528 0.000 0.820 32 L CB 0.219 42.635 42.059 0.593 0.000 1.204 32 L HN 0.780 nan 8.230 nan 0.000 0.424 33 G N 4.611 113.706 108.800 0.492 0.000 2.591 33 G HA2 -0.377 3.583 3.960 0.000 0.000 0.298 33 G HA3 -0.377 3.583 3.960 0.000 0.000 0.298 33 G C 0.291 175.439 174.900 0.412 0.000 1.195 33 G CA 0.525 45.894 45.100 0.448 0.000 0.989 33 G HN 1.032 nan 8.290 nan 0.000 0.551 34 D N 0.731 121.412 120.400 0.468 0.000 2.424 34 D HA 0.312 4.953 4.640 0.000 0.000 0.220 34 D C 0.791 177.509 176.300 0.697 0.000 1.150 34 D CA -0.069 54.234 54.000 0.506 0.000 0.831 34 D CB -0.188 40.959 40.800 0.577 0.000 0.981 34 D HN 0.535 nan 8.370 nan 0.000 0.500 35 L N 0.785 122.393 121.223 0.642 0.000 2.307 35 L HA 0.342 4.682 4.340 0.000 0.000 0.284 35 L C 0.293 177.289 176.870 0.212 0.000 1.023 35 L CA -0.838 54.255 54.840 0.420 0.000 0.810 35 L CB 2.179 44.441 42.059 0.339 0.000 1.231 35 L HN -0.083 nan 8.230 nan 0.000 0.423 36 Q N 1.188 120.845 119.800 -0.238 0.000 2.295 36 Q HA 0.128 4.469 4.340 0.000 0.000 0.259 36 Q C 0.544 176.292 176.000 -0.420 0.000 0.976 36 Q CA -0.118 55.256 55.803 -0.715 0.000 0.923 36 Q CB 1.176 29.321 28.738 -0.988 0.000 1.185 36 Q HN 0.829 nan 8.270 nan 0.000 0.410 37 T N 0.117 114.467 114.554 -0.339 0.000 3.042 37 T HA 0.144 4.494 4.350 0.000 0.000 0.245 37 T C -0.017 174.318 174.700 -0.608 0.000 1.029 37 T CA 0.300 62.140 62.100 -0.432 0.000 1.120 37 T CB 0.099 68.844 68.868 -0.205 0.000 0.917 37 T HN 0.639 nan 8.240 nan 0.000 0.467 38 H N 0.960 119.932 119.070 -0.164 0.000 2.928 38 H HA 0.800 5.357 4.556 0.000 0.000 0.371 38 H C -0.590 174.647 175.328 -0.152 0.000 1.186 38 H CA -1.213 54.763 56.048 -0.121 0.000 1.134 38 H CB 1.465 31.203 29.762 -0.039 0.000 1.824 38 H HN 0.417 nan 8.280 nan 0.000 0.554 39 R N 0.340 120.856 120.500 0.027 0.000 2.651 39 R HA 0.549 4.890 4.340 0.000 0.000 0.278 39 R C -2.095 174.294 176.300 0.148 0.000 1.010 39 R CA -1.034 55.087 56.100 0.034 0.000 0.896 39 R CB 1.865 32.151 30.300 -0.023 0.000 1.211 39 R HN 0.581 nan 8.270 nan 0.000 0.456 40 W N 3.058 124.315 121.300 -0.072 0.000 2.664 40 W HA 0.458 5.118 4.660 0.000 0.000 0.314 40 W C -1.220 175.262 176.519 -0.062 0.000 1.010 40 W CA -0.921 56.379 57.345 -0.074 0.000 1.306 40 W CB 2.013 31.414 29.460 -0.098 0.000 1.254 40 W HN 0.711 nan 8.180 nan 0.000 0.404 41 S N 3.510 119.250 115.700 0.067 0.000 2.585 41 S HA 0.122 4.592 4.470 0.000 0.000 0.277 41 S C 1.143 175.601 174.600 -0.237 0.000 1.241 41 S CA -0.063 58.084 58.200 -0.088 0.000 1.041 41 S CB 1.084 64.275 63.200 -0.016 0.000 0.987 41 S HN 0.578 nan 8.310 nan 0.000 0.512 42 N N 2.845 121.386 118.700 -0.265 0.000 2.137 42 N HA -0.151 4.590 4.740 0.000 0.000 0.190 42 N C 0.742 176.139 175.510 -0.188 0.000 1.017 42 N CA 2.243 55.117 53.050 -0.294 0.000 0.859 42 N CB -0.254 38.062 38.487 -0.284 0.000 1.002 42 N HN 0.685 nan 8.380 nan 0.000 0.428 43 D N -1.103 119.227 120.400 -0.116 0.000 2.265 43 D HA -0.068 4.572 4.640 0.000 0.000 0.208 43 D C 0.375 176.661 176.300 -0.023 0.000 0.977 43 D CA 0.747 54.710 54.000 -0.061 0.000 0.871 43 D CB -0.122 40.658 40.800 -0.033 0.000 0.925 43 D HN 0.152 nan 8.370 nan 0.000 0.485 44 S N -1.226 114.475 115.700 0.002 0.000 2.549 44 S HA 0.626 5.097 4.470 0.000 0.000 0.297 44 S C 0.910 175.625 174.600 0.193 0.000 1.115 44 S CA -0.381 57.879 58.200 0.099 0.000 1.059 44 S CB 1.739 65.038 63.200 0.165 0.000 1.046 44 S HN 0.042 nan 8.310 nan 0.000 0.506 45 A N 3.105 126.036 122.820 0.185 0.000 1.898 45 A HA 0.217 4.538 4.320 0.000 0.000 0.214 45 A C 1.245 179.029 177.584 0.332 0.000 1.183 45 A CA 1.437 53.607 52.037 0.222 0.000 0.622 45 A CB -0.991 18.075 19.000 0.110 0.000 0.824 45 A HN 0.993 nan 8.150 nan 0.000 0.444 46 T N -2.835 111.828 114.554 0.182 0.000 2.950 46 T HA 0.677 5.027 4.350 0.000 0.000 0.288 46 T C -0.238 174.230 174.700 -0.388 0.000 1.035 46 T CA -0.725 61.301 62.100 -0.124 0.000 1.028 46 T CB 1.216 70.023 68.868 -0.101 0.000 1.109 46 T HN 0.113 nan 8.240 nan 0.000 0.514 47 I N 2.172 122.283 120.570 -0.765 0.000 2.471 47 I HA 0.223 4.393 4.170 0.000 0.000 0.286 47 I C 0.543 176.449 176.117 -0.352 0.000 1.079 47 I CA -0.086 60.837 61.300 -0.629 0.000 1.398 47 I CB 1.012 38.651 38.000 -0.602 0.000 1.403 47 I HN 0.624 nan 8.210 nan 0.000 0.530 48 S N 6.178 121.742 115.700 -0.227 0.000 2.508 48 S HA 0.504 4.974 4.470 0.000 0.000 0.284 48 S C -0.345 174.073 174.600 -0.303 0.000 1.192 48 S CA -0.576 57.465 58.200 -0.265 0.000 1.070 48 S CB 0.553 63.699 63.200 -0.090 0.000 1.004 48 S HN 0.226 nan 8.310 nan 0.000 0.493 49 F N 1.343 121.239 119.950 -0.089 0.000 2.429 49 F HA 0.276 4.804 4.527 0.000 0.000 0.348 49 F C 1.934 177.566 175.800 -0.280 0.000 1.109 49 F CA -0.581 57.255 58.000 -0.273 0.000 1.232 49 F CB 0.570 39.376 39.000 -0.322 0.000 1.157 49 F HN 0.630 nan 8.300 nan 0.000 0.564 50 T N -2.203 112.224 114.554 -0.212 0.000 3.044 50 T HA 0.317 4.667 4.350 0.000 0.000 0.260 50 T C 0.128 174.626 174.700 -0.337 0.000 1.019 50 T CA -0.267 61.690 62.100 -0.239 0.000 0.921 50 T CB -0.022 68.693 68.868 -0.255 0.000 1.053 50 T HN 0.313 nan 8.240 nan 0.000 0.533 51 K N 1.530 121.630 120.400 -0.500 0.000 2.318 51 K HA 0.578 4.898 4.320 0.000 0.000 0.249 51 K C -2.397 173.827 176.600 -0.627 0.000 0.942 51 K CA -2.527 53.332 56.287 -0.712 0.000 0.808 51 K CB 2.109 33.741 32.500 -1.447 0.000 1.189 51 K HN -0.318 nan 8.250 nan 0.000 0.428 52 P HA -0.112 nan 4.420 nan 0.000 0.225 52 P C -0.043 177.075 177.300 -0.303 0.000 1.148 52 P CA 0.973 63.887 63.100 -0.309 0.000 0.779 52 P CB 0.153 31.783 31.700 -0.117 0.000 0.780 53 W N -3.051 118.103 121.300 -0.244 0.000 2.991 53 W HA 0.420 5.080 4.660 0.000 0.000 0.391 53 W C 0.452 176.814 176.519 -0.262 0.000 1.054 53 W CA -0.253 56.945 57.345 -0.245 0.000 1.856 53 W CB -1.171 28.183 29.460 -0.176 0.000 1.132 53 W HN -0.205 nan 8.180 nan 0.000 0.601 54 S N 1.438 116.822 115.700 -0.527 0.000 2.440 54 S HA -0.287 4.184 4.470 0.000 0.000 0.238 54 S C 1.761 176.323 174.600 -0.064 0.000 1.010 54 S CA 1.728 59.680 58.200 -0.414 0.000 0.972 54 S CB -0.259 62.612 63.200 -0.549 0.000 0.774 54 S HN 0.416 nan 8.310 nan 0.000 0.501 55 Q N 0.316 119.958 119.800 -0.264 0.000 2.378 55 Q HA 0.127 4.467 4.340 0.000 0.000 0.205 55 Q C 1.475 177.508 176.000 0.055 0.000 0.954 55 Q CA 0.639 56.334 55.803 -0.180 0.000 0.901 55 Q CB -0.162 28.325 28.738 -0.419 0.000 0.981 55 Q HN 0.537 nan 8.270 nan 0.000 0.483 56 G N 1.143 109.937 108.800 -0.010 0.000 2.595 56 G HA2 -0.315 3.646 3.960 0.000 0.000 0.297 56 G HA3 -0.315 3.646 3.960 0.000 0.000 0.297 56 G C 0.447 175.324 174.900 -0.038 0.000 1.181 56 G CA 0.422 45.477 45.100 -0.075 0.000 0.963 56 G HN 0.282 nan 8.290 nan 0.000 0.541 57 K N 0.424 120.815 120.400 -0.014 0.000 2.483 57 K HA 0.405 4.725 4.320 0.000 0.000 0.206 57 K C 0.963 177.599 176.600 0.061 0.000 1.086 57 K CA -0.128 56.162 56.287 0.006 0.000 1.052 57 K CB 0.385 32.874 32.500 -0.019 0.000 0.904 57 K HN 0.483 nan 8.250 nan 0.000 0.557 58 L N 2.152 123.454 121.223 0.132 0.000 2.452 58 L HA 0.113 4.453 4.340 0.000 0.000 0.267 58 L C 0.972 177.924 176.870 0.136 0.000 1.188 58 L CA -0.057 54.892 54.840 0.181 0.000 0.821 58 L CB 0.650 42.902 42.059 0.321 0.000 1.102 58 L HN 0.044 nan 8.230 nan 0.000 0.470 59 S N 0.238 116.019 115.700 0.135 0.000 2.654 59 S HA 0.245 4.715 4.470 0.000 0.000 0.283 59 S C 0.793 175.488 174.600 0.157 0.000 1.180 59 S CA -0.951 57.314 58.200 0.108 0.000 1.021 59 S CB 1.265 64.511 63.200 0.077 0.000 1.018 59 S HN 0.564 nan 8.310 nan 0.000 0.532 60 N N 1.263 120.041 118.700 0.130 0.000 2.247 60 N HA -0.188 4.552 4.740 0.000 0.000 0.189 60 N C 1.490 177.105 175.510 0.174 0.000 1.009 60 N CA 1.639 54.789 53.050 0.167 0.000 0.872 60 N CB -0.514 38.039 38.487 0.111 0.000 0.980 60 N HN 0.655 nan 8.380 nan 0.000 0.436 61 Q N 0.860 120.734 119.800 0.124 0.000 2.008 61 Q HA 0.045 4.385 4.340 0.000 0.000 0.196 61 Q C 2.170 178.234 176.000 0.107 0.000 0.973 61 Q CA 0.929 56.788 55.803 0.093 0.000 0.826 61 Q CB -0.314 28.461 28.738 0.062 0.000 0.894 61 Q HN 0.410 nan 8.270 nan 0.000 0.439 62 Q N -0.317 119.560 119.800 0.128 0.000 2.077 62 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 62 Q C 1.833 177.935 176.000 0.170 0.000 0.989 62 Q CA 1.473 57.354 55.803 0.131 0.000 0.853 62 Q CB -0.452 28.377 28.738 0.150 0.000 0.907 62 Q HN 0.563 nan 8.270 nan 0.000 0.418 63 W N 1.667 123.000 121.300 0.055 0.000 2.381 63 W HA -0.179 4.481 4.660 0.000 0.000 0.301 63 W C 1.456 177.993 176.519 0.030 0.000 1.205 63 W CA 1.085 58.465 57.345 0.057 0.000 1.285 63 W CB 0.080 29.619 29.460 0.132 0.000 1.133 63 W HN 0.154 nan 8.180 nan 0.000 0.521 64 E N 0.772 120.957 120.200 -0.024 0.000 2.097 64 E HA -0.290 4.060 4.350 0.000 0.000 0.196 64 E C 1.971 178.476 176.600 -0.159 0.000 1.000 64 E CA 1.751 58.067 56.400 -0.140 0.000 0.804 64 E CB -0.529 29.167 29.700 -0.006 0.000 0.740 64 E HN 0.374 nan 8.360 nan 0.000 0.454 65 K N 0.523 120.872 120.400 -0.086 0.000 2.057 65 K HA -0.152 4.168 4.320 0.000 0.000 0.207 65 K C 2.249 178.759 176.600 -0.150 0.000 1.049 65 K CA 0.777 57.026 56.287 -0.063 0.000 0.931 65 K CB -0.137 32.344 32.500 -0.033 0.000 0.714 65 K HN -0.013 nan 8.250 nan 0.000 0.440 66 L N 1.609 122.697 121.223 -0.225 0.000 2.141 66 L HA -0.133 4.207 4.340 0.000 0.000 0.209 66 L C 2.453 179.085 176.870 -0.397 0.000 1.094 66 L CA 1.581 56.235 54.840 -0.310 0.000 0.763 66 L CB -0.433 41.476 42.059 -0.250 0.000 0.908 66 L HN 0.324 nan 8.230 nan 0.000 0.437 67 Q N -1.451 117.995 119.800 -0.589 0.000 2.016 67 Q HA -0.271 4.070 4.340 0.000 0.000 0.200 67 Q C 2.320 178.172 176.000 -0.248 0.000 0.978 67 Q CA 1.772 57.207 55.803 -0.613 0.000 0.833 67 Q CB -0.371 27.875 28.738 -0.821 0.000 0.895 67 Q HN 0.712 nan 8.270 nan 0.000 0.427 68 H N -0.393 118.520 119.070 -0.262 0.000 2.352 68 H HA -0.161 4.395 4.556 0.000 0.000 0.299 68 H C 2.187 177.459 175.328 -0.094 0.000 1.097 68 H CA 1.352 57.318 56.048 -0.137 0.000 1.311 68 H CB 0.039 29.734 29.762 -0.112 0.000 1.377 68 H HN 0.326 nan 8.280 nan 0.000 0.504 69 M N 0.352 119.796 119.600 -0.260 0.000 2.089 69 M HA -0.231 4.249 4.480 0.000 0.000 0.257 69 M C 1.872 178.022 176.300 -0.250 0.000 1.071 69 M CA 1.626 56.715 55.300 -0.351 0.000 1.096 69 M CB -0.743 31.600 32.600 -0.429 0.000 1.330 69 M HN 0.265 nan 8.290 nan 0.000 0.403 70 F N 0.620 120.500 119.950 -0.117 0.000 2.146 70 F HA -0.192 4.335 4.527 0.000 0.000 0.298 70 F C 2.586 178.570 175.800 0.306 0.000 1.096 70 F CA 1.415 59.458 58.000 0.071 0.000 1.275 70 F CB -0.861 38.065 39.000 -0.125 0.000 1.008 70 F HN 0.293 nan 8.300 nan 0.000 0.480 71 Q N -0.317 119.688 119.800 0.342 0.000 2.112 71 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 71 Q C 2.362 178.528 176.000 0.277 0.000 0.987 71 Q CA 1.953 57.999 55.803 0.406 0.000 0.858 71 Q CB -0.522 28.377 28.738 0.268 0.000 0.905 71 Q HN 0.258 nan 8.270 nan 0.000 0.420 72 V N 0.062 120.055 119.914 0.132 0.000 2.307 72 V HA -0.275 3.845 4.120 0.000 0.000 0.245 72 V C 1.912 178.088 176.094 0.135 0.000 1.045 72 V CA 1.915 64.257 62.300 0.071 0.000 1.024 72 V CB -0.776 31.002 31.823 -0.076 0.000 0.651 72 V HN 0.417 nan 8.190 nan 0.000 0.449 73 Y N 1.793 122.142 120.300 0.081 0.000 2.030 73 Y HA -0.373 4.177 4.550 0.000 0.000 0.272 73 Y C 2.754 178.773 175.900 0.199 0.000 1.185 73 Y CA 2.572 60.755 58.100 0.137 0.000 1.120 73 Y CB -0.578 37.971 38.460 0.148 0.000 0.955 73 Y HN 0.110 nan 8.280 nan 0.000 0.495 74 R N -0.175 120.225 120.500 -0.168 0.000 2.091 74 R HA -0.151 4.189 4.340 0.000 0.000 0.238 74 R C 2.060 178.259 176.300 -0.168 0.000 1.136 74 R CA 2.064 57.959 56.100 -0.342 0.000 0.959 74 R CB -0.539 29.601 30.300 -0.267 0.000 0.856 74 R HN 0.401 nan 8.270 nan 0.000 0.437 75 V N 0.242 120.125 119.914 -0.052 0.000 2.307 75 V HA -0.209 3.911 4.120 0.000 0.000 0.245 75 V C 2.262 178.354 176.094 -0.004 0.000 1.045 75 V CA 2.107 64.395 62.300 -0.020 0.000 1.024 75 V CB -0.317 31.516 31.823 0.017 0.000 0.651 75 V HN 0.377 nan 8.190 nan 0.000 0.449 76 S N -0.122 115.585 115.700 0.012 0.000 2.356 76 S HA -0.193 4.277 4.470 0.000 0.000 0.223 76 S C 1.803 176.433 174.600 0.050 0.000 1.032 76 S CA 1.801 60.028 58.200 0.045 0.000 1.005 76 S CB -0.540 62.719 63.200 0.099 0.000 0.867 76 S HN 0.603 nan 8.310 nan 0.000 0.449 77 F N 2.559 122.405 119.950 -0.172 0.000 2.161 77 F HA -0.200 4.327 4.527 0.000 0.000 0.300 77 F C 2.389 178.182 175.800 -0.013 0.000 1.089 77 F CA 1.538 59.455 58.000 -0.138 0.000 1.282 77 F CB -0.703 38.033 39.000 -0.441 0.000 1.010 77 F HN 0.101 nan 8.300 nan 0.000 0.485 78 T N 0.445 115.027 114.554 0.047 0.000 2.674 78 T HA -0.201 4.150 4.350 0.000 0.000 0.265 78 T C 2.117 176.838 174.700 0.035 0.000 1.039 78 T CA 1.570 63.738 62.100 0.113 0.000 1.150 78 T CB -0.319 68.601 68.868 0.086 0.000 0.864 78 T HN 0.236 nan 8.240 nan 0.000 0.427 79 R N 0.510 121.009 120.500 -0.002 0.000 2.115 79 R HA -0.107 4.233 4.340 0.000 0.000 0.230 79 R C 1.968 178.229 176.300 -0.066 0.000 1.111 79 R CA 1.430 57.523 56.100 -0.013 0.000 0.976 79 R CB -0.211 30.088 30.300 -0.002 0.000 0.870 79 R HN 0.302 nan 8.270 nan 0.000 0.445 80 D N 0.432 120.767 120.400 -0.108 0.000 2.104 80 D HA -0.171 4.469 4.640 0.000 0.000 0.194 80 D C 1.788 177.953 176.300 -0.225 0.000 0.994 80 D CA 1.232 55.145 54.000 -0.145 0.000 0.830 80 D CB -0.083 40.629 40.800 -0.146 0.000 0.959 80 D HN 0.255 nan 8.370 nan 0.000 0.452 81 I N 0.464 120.810 120.570 -0.375 0.000 2.353 81 I HA -0.238 3.932 4.170 0.000 0.000 0.248 81 I C 2.303 178.195 176.117 -0.375 0.000 1.119 81 I CA 0.870 61.875 61.300 -0.491 0.000 1.417 81 I CB -0.118 37.364 38.000 -0.864 0.000 1.078 81 I HN 0.036 nan 8.210 nan 0.000 0.421 82 Q N 0.265 119.913 119.800 -0.254 0.000 2.124 82 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 82 Q C 2.075 178.050 176.000 -0.041 0.000 0.977 82 Q CA 1.223 56.992 55.803 -0.056 0.000 0.850 82 Q CB -0.033 28.736 28.738 0.053 0.000 0.901 82 Q HN 0.439 nan 8.270 nan 0.000 0.429 83 E N 0.747 120.907 120.200 -0.067 0.000 2.072 83 E HA -0.109 4.241 4.350 0.000 0.000 0.190 83 E C 2.158 178.717 176.600 -0.068 0.000 0.982 83 E CA 0.648 57.018 56.400 -0.050 0.000 0.803 83 E CB -0.178 29.497 29.700 -0.043 0.000 0.755 83 E HN 0.356 nan 8.360 nan 0.000 0.453 84 L N 0.662 121.821 121.223 -0.105 0.000 2.081 84 L HA -0.205 4.135 4.340 0.000 0.000 0.212 84 L C 2.519 179.337 176.870 -0.087 0.000 1.080 84 L CA 0.866 55.648 54.840 -0.095 0.000 0.754 84 L CB -0.457 41.524 42.059 -0.129 0.000 0.893 84 L HN 0.000 nan 8.230 nan 0.000 0.433 85 V N -0.370 119.462 119.914 -0.138 0.000 2.427 85 V HA -0.276 3.844 4.120 0.000 0.000 0.248 85 V C 2.361 178.380 176.094 -0.125 0.000 1.051 85 V CA 1.698 63.884 62.300 -0.190 0.000 1.048 85 V CB -0.525 31.086 31.823 -0.354 0.000 0.666 85 V HN 0.437 nan 8.190 nan 0.000 0.456 86 K N -0.624 119.739 120.400 -0.062 0.000 2.211 86 K HA -0.117 4.203 4.320 0.000 0.000 0.203 86 K C 2.118 178.697 176.600 -0.035 0.000 1.050 86 K CA 1.458 57.727 56.287 -0.029 0.000 0.945 86 K CB -0.172 32.325 32.500 -0.004 0.000 0.732 86 K HN 0.406 nan 8.250 nan 0.000 0.451 87 M N -0.119 119.458 119.600 -0.038 0.000 2.160 87 M HA 0.000 4.480 4.480 0.000 0.000 0.264 87 M C 0.091 176.377 176.300 -0.023 0.000 1.073 87 M CA 1.037 56.323 55.300 -0.024 0.000 1.142 87 M CB 0.487 33.076 32.600 -0.018 0.000 1.358 87 M HN -0.003 nan 8.290 nan 0.000 0.422 88 M N 1.297 120.876 119.600 -0.034 0.000 2.923 88 M HA 0.209 4.689 4.480 0.000 0.000 0.311 88 M C 0.086 176.291 176.300 -0.158 0.000 1.376 88 M CA -0.134 55.133 55.300 -0.054 0.000 1.468 88 M CB -0.701 31.917 32.600 0.030 0.000 1.151 88 M HN 0.040 nan 8.290 nan 0.000 0.517 95 P HA 0.520 nan 4.420 nan 0.000 0.274 95 P C -0.976 176.424 177.300 0.166 0.000 1.231 95 P CA -0.135 63.106 63.100 0.235 0.000 0.790 95 P CB 1.184 32.957 31.700 0.121 0.000 0.951 96 I N 1.606 122.331 120.570 0.258 0.000 2.498 96 I HA 0.270 4.440 4.170 0.000 0.000 0.290 96 I C 0.117 176.353 176.117 0.199 0.000 1.032 96 I CA -0.699 60.665 61.300 0.107 0.000 1.073 96 I CB 2.098 40.162 38.000 0.106 0.000 1.251 96 I HN 0.372 nan 8.210 nan 0.000 0.426 97 E N 5.846 126.056 120.200 0.017 0.000 2.187 97 E HA 0.579 4.929 4.350 0.000 0.000 0.268 97 E C -1.070 175.603 176.600 0.123 0.000 0.896 97 E CA -0.707 55.761 56.400 0.113 0.000 0.766 97 E CB 3.084 32.816 29.700 0.053 0.000 1.142 97 E HN 0.325 nan 8.360 nan 0.000 0.408 98 I N 1.889 122.643 120.570 0.307 0.000 2.530 98 I HA 0.201 4.371 4.170 0.000 0.000 0.297 98 I C -0.209 176.100 176.117 0.320 0.000 1.011 98 I CA -0.323 61.202 61.300 0.375 0.000 1.107 98 I CB 1.720 40.066 38.000 0.577 0.000 1.285 98 I HN 0.234 nan 8.210 nan 0.000 0.436 99 Q N 5.611 125.590 119.800 0.298 0.000 2.323 99 Q HA 0.718 5.058 4.340 0.000 0.000 0.271 99 Q C -1.524 174.641 176.000 0.274 0.000 1.048 99 Q CA -0.712 55.237 55.803 0.244 0.000 0.792 99 Q CB 3.168 32.026 28.738 0.201 0.000 1.280 99 Q HN 0.499 nan 8.270 nan 0.000 0.441 100 L N 1.481 122.844 121.223 0.234 0.000 2.409 100 L HA 0.603 4.944 4.340 0.000 0.000 0.272 100 L C -1.336 175.681 176.870 0.245 0.000 0.980 100 L CA -0.307 54.686 54.840 0.254 0.000 0.826 100 L CB 2.060 44.232 42.059 0.187 0.000 1.268 100 L HN 0.577 nan 8.230 nan 0.000 0.407 101 S N 3.919 119.812 115.700 0.321 0.000 2.552 101 S HA 0.916 5.387 4.470 0.000 0.000 0.314 101 S C -0.907 173.965 174.600 0.453 0.000 1.099 101 S CA -0.124 58.301 58.200 0.375 0.000 1.070 101 S CB 1.455 64.888 63.200 0.388 0.000 0.998 101 S HN 0.798 nan 8.310 nan 0.000 0.474 102 A N 3.297 126.266 122.820 0.248 0.000 2.486 102 A HA 1.012 5.332 4.320 0.000 0.000 0.300 102 A C 0.262 177.593 177.584 -0.422 0.000 1.048 102 A CA -0.145 51.809 52.037 -0.138 0.000 0.696 102 A CB 1.285 20.258 19.000 -0.045 0.000 1.278 102 A HN 1.683 nan 8.150 nan 0.000 0.405 103 G N -0.887 107.236 108.800 -1.128 0.000 2.452 103 G HA2 0.580 4.540 3.960 0.000 0.000 0.224 103 G HA3 0.580 4.540 3.960 0.000 0.000 0.224 103 G C -0.722 173.900 174.900 -0.463 0.000 1.208 103 G CA 0.461 45.288 45.100 -0.456 0.000 0.946 103 G HN 2.463 nan 8.290 nan 0.000 0.481 104 C N -1.234 118.208 119.300 0.236 0.000 3.090 104 C HA 0.810 5.271 4.460 0.000 0.000 0.347 104 C C -0.864 174.449 174.990 0.539 0.000 1.147 104 C CA -1.097 58.153 59.018 0.387 0.000 1.305 104 C CB 1.292 29.169 27.740 0.228 0.000 1.692 104 C HN 0.842 nan 8.230 nan 0.000 0.506 105 E N 3.414 123.933 120.200 0.532 0.000 2.081 105 E HA 0.322 4.672 4.350 0.000 0.000 0.281 105 E C -0.301 176.556 176.600 0.428 0.000 0.986 105 E CA -0.370 56.290 56.400 0.434 0.000 0.796 105 E CB 1.034 30.958 29.700 0.373 0.000 1.085 105 E HN 0.602 nan 8.360 nan 0.000 0.398 106 M N 3.252 123.055 119.600 0.340 0.000 2.184 106 M HA 0.197 4.677 4.480 0.000 0.000 0.351 106 M C -0.353 176.122 176.300 0.292 0.000 1.395 106 M CA 0.150 55.637 55.300 0.312 0.000 1.117 106 M CB -0.744 31.999 32.600 0.237 0.000 1.708 106 M HN 0.441 nan 8.290 nan 0.000 0.468 107 Y N 3.805 124.172 120.300 0.112 0.000 2.432 107 Y HA 0.342 4.892 4.550 0.000 0.000 0.322 107 Y C -1.298 174.648 175.900 0.076 0.000 1.246 107 Y CA -1.960 56.192 58.100 0.087 0.000 1.268 107 Y CB 0.642 39.145 38.460 0.072 0.000 1.276 107 Y HN 0.491 nan 8.280 nan 0.000 0.499 108 P HA 0.175 nan 4.420 nan 0.000 0.268 108 P C -0.451 176.927 177.300 0.130 0.000 1.485 108 P CA 0.229 63.408 63.100 0.132 0.000 1.102 108 P CB 0.133 31.886 31.700 0.088 0.000 1.501 112 S N 0.580 116.291 115.700 0.018 0.000 2.761 112 S HA 0.881 5.351 4.470 0.000 0.000 0.290 112 S C -1.227 173.375 174.600 0.004 0.000 1.222 112 S CA -0.139 58.109 58.200 0.080 0.000 0.954 112 S CB 1.402 64.705 63.200 0.171 0.000 1.281 112 S HN 1.141 nan 8.310 nan 0.000 0.527 113 E N -0.504 119.774 120.200 0.130 0.000 2.390 113 E HA 0.613 4.963 4.350 0.000 0.000 0.280 113 E C -1.633 175.125 176.600 0.264 0.000 0.992 113 E CA -0.613 55.881 56.400 0.155 0.000 0.790 113 E CB 2.424 32.220 29.700 0.161 0.000 1.248 113 E HN 0.597 nan 8.360 nan 0.000 0.447 114 S N 0.744 116.590 115.700 0.244 0.000 2.689 114 S HA 0.844 5.314 4.470 0.000 0.000 0.306 114 S C -1.364 173.470 174.600 0.390 0.000 1.104 114 S CA -0.659 57.681 58.200 0.233 0.000 0.973 114 S CB 0.844 64.081 63.200 0.062 0.000 1.121 114 S HN 0.420 nan 8.310 nan 0.000 0.523 115 F N -0.083 119.974 119.950 0.178 0.000 2.650 115 F HA 0.720 5.247 4.527 0.000 0.000 0.310 115 F C -1.690 174.142 175.800 0.054 0.000 1.112 115 F CA -1.062 56.999 58.000 0.102 0.000 0.986 115 F CB 0.947 40.066 39.000 0.199 0.000 1.285 115 F HN 0.411 nan 8.300 nan 0.000 0.440 116 L N 5.034 126.290 121.223 0.056 0.000 2.492 116 L HA 0.447 4.787 4.340 0.000 0.000 0.258 116 L C -1.326 175.661 176.870 0.195 0.000 1.028 116 L CA -0.275 54.641 54.840 0.126 0.000 0.900 116 L CB 0.496 42.610 42.059 0.092 0.000 1.191 116 L HN 0.766 nan 8.230 nan 0.000 0.459 117 H N 3.168 122.530 119.070 0.486 0.000 2.473 117 H HA 0.483 5.039 4.556 0.000 0.000 0.327 117 H C -0.697 174.898 175.328 0.444 0.000 1.105 117 H CA -0.570 55.763 56.048 0.475 0.000 1.280 117 H CB 2.518 32.422 29.762 0.236 0.000 1.450 117 H HN 0.200 nan 8.280 nan 0.000 0.492 118 V N 1.861 122.145 119.914 0.617 0.000 2.540 118 V HA 0.545 4.666 4.120 0.000 0.000 0.302 118 V C -0.062 176.319 176.094 0.478 0.000 1.035 118 V CA -0.752 61.835 62.300 0.479 0.000 0.873 118 V CB 1.599 33.665 31.823 0.404 0.000 0.992 118 V HN 0.945 nan 8.190 nan 0.000 0.428 119 A N 4.444 127.508 122.820 0.406 0.000 2.355 119 A HA 0.909 5.229 4.320 0.000 0.000 0.324 119 A C -1.409 176.408 177.584 0.388 0.000 1.117 119 A CA -0.459 51.805 52.037 0.378 0.000 0.785 119 A CB 1.334 20.516 19.000 0.304 0.000 1.254 119 A HN 0.799 nan 8.150 nan 0.000 0.453 120 F N 1.731 121.797 119.950 0.193 0.000 2.518 120 F HA 0.404 4.931 4.527 0.000 0.000 0.323 120 F C 0.353 176.255 175.800 0.171 0.000 1.129 120 F CA -0.268 57.842 58.000 0.184 0.000 0.920 120 F CB 1.675 40.780 39.000 0.174 0.000 1.160 120 F HN 0.714 nan 8.300 nan 0.000 0.440 121 Q N 4.605 124.158 119.800 -0.412 0.000 2.406 121 Q HA -0.240 4.100 4.340 0.000 0.000 0.339 121 Q C 1.164 177.162 176.000 -0.005 0.000 1.337 121 Q CA 1.345 57.009 55.803 -0.233 0.000 0.985 121 Q CB -1.882 26.691 28.738 -0.276 0.000 1.216 121 Q HN 1.457 nan 8.270 nan 0.000 0.415 122 G N -0.833 108.000 108.800 0.055 0.000 2.267 122 G HA2 -0.363 3.597 3.960 0.000 0.000 0.257 122 G HA3 -0.363 3.597 3.960 0.000 0.000 0.257 122 G C 0.216 175.197 174.900 0.134 0.000 0.998 122 G CA 0.734 45.888 45.100 0.091 0.000 0.620 122 G HN 0.387 nan 8.290 nan 0.000 0.529 123 K N -0.237 120.268 120.400 0.176 0.000 2.110 123 K HA 0.542 4.862 4.320 0.000 0.000 0.263 123 K C -0.561 176.206 176.600 0.279 0.000 0.975 123 K CA -1.088 55.322 56.287 0.204 0.000 0.895 123 K CB 0.815 33.427 32.500 0.187 0.000 1.060 123 K HN 0.089 nan 8.250 nan 0.000 0.448 124 Y N 4.274 124.644 120.300 0.117 0.000 2.486 124 Y HA 0.135 4.685 4.550 0.000 0.000 0.348 124 Y C 0.330 176.302 175.900 0.120 0.000 1.000 124 Y CA -0.292 57.882 58.100 0.124 0.000 1.253 124 Y CB 0.241 38.747 38.460 0.076 0.000 1.140 124 Y HN 0.358 nan 8.280 nan 0.000 0.526 125 V N 3.700 123.613 119.914 -0.001 0.000 3.090 125 V HA 0.365 4.485 4.120 0.000 0.000 0.237 125 V C -0.015 175.954 176.094 -0.208 0.000 1.209 125 V CA 0.251 62.465 62.300 -0.143 0.000 1.209 125 V CB 0.018 31.814 31.823 -0.045 0.000 0.971 125 V HN 0.337 nan 8.190 nan 0.000 0.477 126 V N 2.869 122.770 119.914 -0.021 0.000 2.735 126 V HA 0.660 4.780 4.120 0.000 0.000 0.310 126 V C -0.385 175.905 176.094 0.327 0.000 1.061 126 V CA -0.673 61.688 62.300 0.102 0.000 0.913 126 V CB 1.946 33.853 31.823 0.140 0.000 1.005 126 V HN 0.807 nan 8.190 nan 0.000 0.428 127 R N 2.893 123.590 120.500 0.328 0.000 2.807 127 R HA 0.572 4.912 4.340 0.000 0.000 0.276 127 R C -1.770 174.768 176.300 0.397 0.000 0.979 127 R CA -0.644 55.699 56.100 0.404 0.000 0.928 127 R CB 2.010 32.507 30.300 0.329 0.000 1.191 127 R HN 0.528 nan 8.270 nan 0.000 0.471 128 F N 3.316 123.366 119.950 0.166 0.000 2.404 128 F HA 0.373 4.900 4.527 0.000 0.000 0.358 128 F C -0.929 174.929 175.800 0.097 0.000 1.120 128 F CA -0.133 57.799 58.000 -0.113 0.000 1.144 128 F CB 0.769 39.459 39.000 -0.517 0.000 1.133 128 F HN 0.477 nan 8.300 nan 0.000 0.495 129 W N 8.219 129.267 121.300 -0.420 0.000 2.830 129 W HA 0.435 5.096 4.660 0.000 0.000 0.335 129 W C 0.171 176.497 176.519 -0.322 0.000 1.043 129 W CA -0.049 57.168 57.345 -0.212 0.000 1.239 129 W CB 1.697 31.096 29.460 -0.102 0.000 1.378 129 W HN 0.898 nan 8.180 nan 0.000 0.456 130 G N 2.703 111.094 108.800 -0.681 0.000 2.720 130 G HA2 -0.373 3.587 3.960 0.000 0.000 0.293 130 G HA3 -0.373 3.587 3.960 0.000 0.000 0.293 130 G C 0.540 175.241 174.900 -0.330 0.000 1.256 130 G CA 1.354 46.134 45.100 -0.533 0.000 0.974 130 G HN 1.031 nan 8.290 nan 0.000 0.551 131 T N -1.557 112.790 114.554 -0.345 0.000 3.145 131 T HA 0.656 5.006 4.350 0.000 0.000 0.281 131 T C 0.346 174.784 174.700 -0.437 0.000 1.003 131 T CA 1.286 63.241 62.100 -0.241 0.000 0.901 131 T CB 0.017 68.814 68.868 -0.117 0.000 1.112 131 T HN 2.160 nan 8.240 nan 0.000 0.535 132 S N -0.729 114.390 115.700 -0.968 0.000 2.611 132 S HA 0.627 5.098 4.470 0.000 0.000 0.268 132 S C -1.670 172.264 174.600 -1.111 0.000 1.156 132 S CA -1.432 56.231 58.200 -0.895 0.000 0.817 132 S CB 0.142 63.169 63.200 -0.289 0.000 1.122 132 S HN 0.390 nan 8.310 nan 0.000 0.466 133 W N 1.974 123.079 121.300 -0.326 0.000 2.190 133 W HA 0.524 5.184 4.660 0.000 0.000 0.330 133 W C 0.620 177.080 176.519 -0.097 0.000 1.299 133 W CA 0.003 57.284 57.345 -0.106 0.000 1.215 133 W CB 0.462 29.953 29.460 0.051 0.000 1.147 133 W HN 0.840 nan 8.180 nan 0.000 0.563 134 Q N 0.327 120.232 119.800 0.175 0.000 2.416 134 Q HA 0.535 4.875 4.340 0.000 0.000 0.281 134 Q C -0.691 175.334 176.000 0.042 0.000 1.067 134 Q CA -1.186 54.662 55.803 0.076 0.000 0.809 134 Q CB 1.601 30.360 28.738 0.036 0.000 1.418 134 Q HN 0.416 nan 8.270 nan 0.000 0.411 135 T N -1.147 113.386 114.554 -0.034 0.000 2.869 135 T HA 0.418 4.768 4.350 0.000 0.000 0.295 135 T C 0.370 174.996 174.700 -0.124 0.000 0.987 135 T CA -0.620 61.418 62.100 -0.103 0.000 1.109 135 T CB 0.824 69.601 68.868 -0.152 0.000 0.932 135 T HN 0.405 nan 8.240 nan 0.000 0.518 136 V N 5.842 125.636 119.914 -0.199 0.000 2.715 136 V HA 0.232 4.352 4.120 0.000 0.000 0.299 136 V C -1.616 174.375 176.094 -0.172 0.000 1.054 136 V CA -1.614 60.540 62.300 -0.243 0.000 1.077 136 V CB 0.025 31.526 31.823 -0.537 0.000 0.972 136 V HN 0.867 nan 8.190 nan 0.000 0.484 137 P HA 0.055 nan 4.420 nan 0.000 0.261 137 P C 0.833 178.089 177.300 -0.072 0.000 1.173 137 P CA 1.323 64.375 63.100 -0.081 0.000 0.760 137 P CB 0.302 31.968 31.700 -0.058 0.000 0.783 138 G N 1.286 110.052 108.800 -0.056 0.000 2.143 138 G HA2 -0.121 3.839 3.960 0.000 0.000 0.249 138 G HA3 -0.121 3.839 3.960 0.000 0.000 0.249 138 G C 0.400 175.272 174.900 -0.046 0.000 0.981 138 G CA 0.074 45.151 45.100 -0.038 0.000 0.665 138 G HN 0.890 nan 8.290 nan 0.000 0.528 139 A N 0.183 122.952 122.820 -0.084 0.000 2.313 139 A HA 0.747 5.067 4.320 0.000 0.000 0.261 139 A C -1.164 176.360 177.584 -0.100 0.000 1.090 139 A CA -0.601 51.370 52.037 -0.109 0.000 0.807 139 A CB 0.113 19.008 19.000 -0.175 0.000 1.055 139 A HN 0.244 nan 8.150 nan 0.000 0.492 140 P HA 0.185 nan 4.420 nan 0.000 0.271 140 P C 0.647 177.829 177.300 -0.196 0.000 1.218 140 P CA 0.040 63.097 63.100 -0.071 0.000 0.780 140 P CB 0.899 32.627 31.700 0.046 0.000 0.901 141 S N 0.965 116.632 115.700 -0.056 0.000 2.522 141 S HA -0.069 4.401 4.470 0.000 0.000 0.227 141 S C 1.522 176.086 174.600 -0.060 0.000 0.986 141 S CA -0.232 57.927 58.200 -0.067 0.000 0.929 141 S CB -0.871 62.328 63.200 -0.002 0.000 0.769 141 S HN 0.727 nan 8.310 nan 0.000 0.529 142 W N 1.618 122.876 121.300 -0.070 0.000 2.425 142 W HA 0.149 4.809 4.660 0.000 0.000 0.277 142 W C 1.046 177.496 176.519 -0.115 0.000 1.231 142 W CA -0.080 57.213 57.345 -0.086 0.000 1.248 142 W CB -0.843 28.562 29.460 -0.091 0.000 1.117 142 W HN 0.264 nan 8.180 nan 0.000 0.568 143 L N 1.317 121.948 121.223 -0.988 0.000 2.465 143 L HA -0.145 4.195 4.340 0.000 0.000 0.224 143 L C 2.128 178.741 176.870 -0.428 0.000 1.145 143 L CA 0.938 55.204 54.840 -0.957 0.000 0.834 143 L CB -0.648 40.786 42.059 -1.041 0.000 0.944 143 L HN -0.178 nan 8.230 nan 0.000 0.451 144 D N 0.275 120.515 120.400 -0.268 0.000 2.104 144 D HA -0.231 4.410 4.640 0.000 0.000 0.194 144 D C 2.023 178.259 176.300 -0.106 0.000 0.994 144 D CA 1.254 55.165 54.000 -0.149 0.000 0.830 144 D CB -0.103 40.641 40.800 -0.092 0.000 0.959 144 D HN 0.199 nan 8.370 nan 0.000 0.452 145 L N 0.950 122.125 121.223 -0.080 0.000 2.005 145 L HA -0.039 4.301 4.340 0.000 0.000 0.207 145 L C -1.023 175.811 176.870 -0.061 0.000 1.072 145 L CA 1.811 56.624 54.840 -0.044 0.000 0.744 145 L CB -1.438 40.617 42.059 -0.006 0.000 0.895 145 L HN -0.052 nan 8.230 nan 0.000 0.433 146 P HA -0.181 nan 4.420 nan 0.000 0.217 146 P C 1.857 179.077 177.300 -0.132 0.000 1.148 146 P CA 1.396 64.424 63.100 -0.121 0.000 0.828 146 P CB -0.094 31.492 31.700 -0.190 0.000 0.783 147 I N -0.675 119.815 120.570 -0.134 0.000 2.286 147 I HA -0.141 4.029 4.170 0.000 0.000 0.245 147 I C 2.188 178.304 176.117 -0.003 0.000 1.104 147 I CA 1.380 62.637 61.300 -0.071 0.000 1.397 147 I CB -1.305 36.661 38.000 -0.056 0.000 1.072 147 I HN -0.067 nan 8.210 nan 0.000 0.417 148 K N 1.186 121.575 120.400 -0.018 0.000 2.063 148 K HA -0.135 4.185 4.320 0.000 0.000 0.208 148 K C 2.034 178.643 176.600 0.014 0.000 1.048 148 K CA 1.307 57.596 56.287 0.003 0.000 0.928 148 K CB -0.338 32.157 32.500 -0.009 0.000 0.713 148 K HN 0.106 nan 8.250 nan 0.000 0.442 149 V N 0.384 120.296 119.914 -0.003 0.000 2.307 149 V HA -0.198 3.922 4.120 0.000 0.000 0.245 149 V C 2.134 178.244 176.094 0.026 0.000 1.045 149 V CA 1.423 63.724 62.300 0.003 0.000 1.024 149 V CB -0.432 31.380 31.823 -0.019 0.000 0.651 149 V HN 0.247 nan 8.190 nan 0.000 0.449 150 L N 0.401 121.633 121.223 0.016 0.000 2.156 150 L HA -0.010 4.330 4.340 0.000 0.000 0.208 150 L C 2.014 179.017 176.870 0.222 0.000 1.095 150 L CA 1.576 56.450 54.840 0.057 0.000 0.770 150 L CB -1.120 40.865 42.059 -0.124 0.000 0.914 150 L HN 0.326 nan 8.230 nan 0.000 0.439 151 N N -0.559 118.265 118.700 0.207 0.000 2.494 151 N HA 0.016 4.757 4.740 0.000 0.000 0.182 151 N C 1.554 177.141 175.510 0.128 0.000 1.076 151 N CA 0.891 54.066 53.050 0.209 0.000 0.908 151 N CB 0.052 38.626 38.487 0.144 0.000 0.967 151 N HN 0.303 nan 8.380 nan 0.000 0.449 152 A N -0.269 122.610 122.820 0.099 0.000 2.235 152 A HA -0.031 4.289 4.320 0.000 0.000 0.208 152 A C 0.580 178.211 177.584 0.077 0.000 1.172 152 A CA 0.149 52.227 52.037 0.069 0.000 0.786 152 A CB 0.017 19.045 19.000 0.047 0.000 0.804 152 A HN 0.000 nan 8.150 nan 0.000 0.479 153 D N 0.000 120.468 120.400 0.113 0.000 2.456 153 D HA 0.231 4.871 4.640 0.000 0.000 0.219 153 D C 0.856 177.222 176.300 0.110 0.000 1.126 153 D CA -0.116 53.951 54.000 0.111 0.000 0.890 153 D CB 0.662 41.546 40.800 0.140 0.000 1.025 153 D HN 0.359 nan 8.370 nan 0.000 0.511 154 Q N 1.837 121.681 119.800 0.072 0.000 2.124 154 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 154 Q C 1.865 177.894 176.000 0.049 0.000 0.977 154 Q CA 1.396 57.232 55.803 0.055 0.000 0.850 154 Q CB 0.179 28.937 28.738 0.033 0.000 0.901 154 Q HN 0.637 nan 8.270 nan 0.000 0.429 155 G N -0.319 108.509 108.800 0.048 0.000 2.404 155 G HA2 -0.239 3.722 3.960 0.000 0.000 0.215 155 G HA3 -0.239 3.722 3.960 0.000 0.000 0.215 155 G C 1.359 176.276 174.900 0.029 0.000 1.174 155 G CA 1.289 46.407 45.100 0.029 0.000 0.780 155 G HN 0.273 nan 8.290 nan 0.000 0.537 156 T N 0.726 115.326 114.554 0.075 0.000 2.674 156 T HA -0.126 4.224 4.350 0.000 0.000 0.265 156 T C 2.645 177.368 174.700 0.038 0.000 1.039 156 T CA 1.546 63.700 62.100 0.090 0.000 1.150 156 T CB -0.453 68.546 68.868 0.219 0.000 0.864 156 T HN 0.266 nan 8.240 nan 0.000 0.427 157 S N 0.771 116.532 115.700 0.102 0.000 2.380 157 S HA -0.198 4.273 4.470 0.000 0.000 0.229 157 S C 2.349 176.954 174.600 0.009 0.000 1.043 157 S CA 1.490 59.755 58.200 0.107 0.000 1.038 157 S CB -0.585 62.700 63.200 0.142 0.000 0.872 157 S HN 0.556 nan 8.310 nan 0.000 0.456 158 A N 0.576 123.391 122.820 -0.009 0.000 1.877 158 A HA -0.104 4.216 4.320 0.000 0.000 0.216 158 A C 2.418 179.946 177.584 -0.093 0.000 1.186 158 A CA 2.393 54.407 52.037 -0.040 0.000 0.620 158 A CB -1.516 17.466 19.000 -0.030 0.000 0.822 158 A HN 0.724 nan 8.150 nan 0.000 0.443 159 T N -2.216 112.270 114.554 -0.113 0.000 2.857 159 T HA -0.054 4.296 4.350 0.000 0.000 0.266 159 T C 1.699 176.253 174.700 -0.243 0.000 1.048 159 T CA 1.261 63.263 62.100 -0.163 0.000 1.139 159 T CB -0.654 68.118 68.868 -0.159 0.000 0.874 159 T HN 0.055 nan 8.240 nan 0.000 0.455 160 V N 1.892 121.617 119.914 -0.314 0.000 2.343 160 V HA -0.202 3.918 4.120 0.000 0.000 0.247 160 V C 2.882 178.685 176.094 -0.485 0.000 1.051 160 V CA 1.762 63.745 62.300 -0.529 0.000 1.036 160 V CB -0.791 30.457 31.823 -0.957 0.000 0.654 160 V HN 0.499 nan 8.190 nan 0.000 0.451 161 Q N -0.925 118.679 119.800 -0.327 0.000 2.046 161 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 161 Q C 2.285 178.197 176.000 -0.148 0.000 0.975 161 Q CA 2.094 57.793 55.803 -0.173 0.000 0.836 161 Q CB -0.245 28.457 28.738 -0.060 0.000 0.896 161 Q HN 0.647 nan 8.270 nan 0.000 0.428 162 M N 0.494 120.008 119.600 -0.142 0.000 2.086 162 M HA -0.200 4.280 4.480 0.000 0.000 0.261 162 M C 1.852 178.077 176.300 -0.126 0.000 1.067 162 M CA 1.450 56.681 55.300 -0.116 0.000 1.116 162 M CB -0.031 32.503 32.600 -0.110 0.000 1.348 162 M HN 0.229 nan 8.290 nan 0.000 0.407 163 L N 0.265 121.383 121.223 -0.176 0.000 2.013 163 L HA -0.277 4.063 4.340 0.000 0.000 0.212 163 L C 2.424 179.217 176.870 -0.128 0.000 1.073 163 L CA 1.525 56.261 54.840 -0.172 0.000 0.753 163 L CB -0.838 41.074 42.059 -0.245 0.000 0.890 163 L HN 0.453 nan 8.230 nan 0.000 0.432 164 L N -0.948 120.181 121.223 -0.156 0.000 2.049 164 L HA -0.131 4.209 4.340 0.000 0.000 0.203 164 L C 2.317 179.146 176.870 -0.068 0.000 1.074 164 L CA 1.024 55.796 54.840 -0.114 0.000 0.749 164 L CB -0.580 41.398 42.059 -0.136 0.000 0.907 164 L HN 0.267 nan 8.230 nan 0.000 0.439 165 N N 0.047 118.701 118.700 -0.076 0.000 2.080 165 N HA -0.155 4.585 4.740 0.000 0.000 0.189 165 N C 1.292 176.780 175.510 -0.038 0.000 1.036 165 N CA 1.635 54.651 53.050 -0.056 0.000 0.846 165 N CB -0.158 38.291 38.487 -0.065 0.000 1.015 165 N HN 0.362 nan 8.380 nan 0.000 0.423 166 D N -1.396 118.979 120.400 -0.042 0.000 2.725 166 D HA 0.087 4.727 4.640 0.000 0.000 0.269 166 D C 1.628 177.922 176.300 -0.010 0.000 1.018 166 D CA 0.826 54.812 54.000 -0.024 0.000 0.956 166 D CB -0.806 39.977 40.800 -0.028 0.000 1.141 166 D HN 0.071 nan 8.370 nan 0.000 0.478 167 T N 0.742 115.282 114.554 -0.023 0.000 2.777 167 T HA -0.124 4.226 4.350 0.000 0.000 0.266 167 T C 2.121 176.845 174.700 0.041 0.000 1.040 167 T CA 0.924 63.022 62.100 -0.003 0.000 1.141 167 T CB -0.527 68.311 68.868 -0.049 0.000 0.868 167 T HN 0.200 nan 8.240 nan 0.000 0.444 168 C N 1.958 121.271 119.300 0.021 0.000 2.453 168 C HA 0.023 4.483 4.460 0.000 0.000 0.277 168 C C -0.419 174.590 174.990 0.033 0.000 1.262 168 C CA 0.520 59.567 59.018 0.048 0.000 1.718 168 C CB -1.207 26.558 27.740 0.041 0.000 2.031 168 C HN 0.404 nan 8.230 nan 0.000 0.480 169 P HA -0.046 nan 4.420 nan 0.000 0.217 169 P C 1.607 178.915 177.300 0.013 0.000 1.151 169 P CA 0.952 64.066 63.100 0.022 0.000 0.828 169 P CB -0.225 31.494 31.700 0.032 0.000 0.788 170 L N -1.890 119.355 121.223 0.037 0.000 2.217 170 L HA -0.018 4.323 4.340 0.000 0.000 0.211 170 L C 2.092 179.006 176.870 0.074 0.000 1.107 170 L CA 1.456 56.322 54.840 0.043 0.000 0.783 170 L CB -1.230 40.860 42.059 0.050 0.000 0.919 170 L HN -0.138 nan 8.230 nan 0.000 0.442 171 F N -1.109 118.804 119.950 -0.061 0.000 2.098 171 F HA -0.106 4.422 4.527 0.000 0.000 0.294 171 F C 2.160 177.886 175.800 -0.124 0.000 1.107 171 F CA 1.696 59.657 58.000 -0.065 0.000 1.234 171 F CB -0.568 38.395 39.000 -0.062 0.000 1.002 171 F HN -0.132 nan 8.300 nan 0.000 0.472 172 V N 1.256 120.959 119.914 -0.352 0.000 2.343 172 V HA -0.295 3.825 4.120 0.000 0.000 0.247 172 V C 2.502 178.425 176.094 -0.284 0.000 1.051 172 V CA 2.205 64.227 62.300 -0.464 0.000 1.036 172 V CB -0.807 30.815 31.823 -0.335 0.000 0.654 172 V HN 0.275 nan 8.190 nan 0.000 0.451 173 R N 0.168 120.567 120.500 -0.169 0.000 2.159 173 R HA -0.120 4.220 4.340 0.000 0.000 0.237 173 R C 2.415 178.622 176.300 -0.154 0.000 1.131 173 R CA 1.303 57.331 56.100 -0.120 0.000 0.982 173 R CB -0.687 29.577 30.300 -0.060 0.000 0.868 173 R HN 0.625 nan 8.270 nan 0.000 0.453 174 G N 0.893 109.573 108.800 -0.200 0.000 2.402 174 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 174 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 174 G C 1.406 176.163 174.900 -0.239 0.000 1.162 174 G CA 0.270 45.251 45.100 -0.198 0.000 0.777 174 G HN 0.136 nan 8.290 nan 0.000 0.539 175 L N -0.111 120.914 121.223 -0.331 0.000 2.093 175 L HA 0.035 4.376 4.340 0.000 0.000 0.208 175 L C 2.792 179.496 176.870 -0.277 0.000 1.085 175 L CA 0.483 55.207 54.840 -0.195 0.000 0.755 175 L CB -0.336 41.662 42.059 -0.103 0.000 0.904 175 L HN 0.177 nan 8.230 nan 0.000 0.435 176 L N -0.610 120.458 121.223 -0.258 0.000 2.275 176 L HA -0.172 4.168 4.340 0.000 0.000 0.215 176 L C 2.385 179.077 176.870 -0.297 0.000 1.119 176 L CA 1.006 55.669 54.840 -0.296 0.000 0.790 176 L CB -0.281 41.641 42.059 -0.228 0.000 0.919 176 L HN 0.289 nan 8.230 nan 0.000 0.443 177 E N -0.235 119.815 120.200 -0.250 0.000 2.216 177 E HA -0.028 4.323 4.350 0.000 0.000 0.192 177 E C 2.222 178.660 176.600 -0.271 0.000 0.973 177 E CA 0.672 56.940 56.400 -0.220 0.000 0.851 177 E CB 0.182 29.794 29.700 -0.148 0.000 0.804 177 E HN 0.397 nan 8.360 nan 0.000 0.477 178 A N 0.333 122.970 122.820 -0.305 0.000 1.930 178 A HA 0.064 4.385 4.320 0.000 0.000 0.215 178 A C 2.055 179.213 177.584 -0.710 0.000 1.176 178 A CA 1.209 53.056 52.037 -0.317 0.000 0.632 178 A CB -0.331 18.595 19.000 -0.124 0.000 0.819 178 A HN 0.295 nan 8.150 nan 0.000 0.445 179 G N -0.867 107.214 108.800 -1.199 0.000 3.448 179 G HA2 0.124 4.084 3.960 0.000 0.000 0.261 179 G HA3 0.124 4.084 3.960 0.000 0.000 0.261 179 G C 1.144 175.468 174.900 -0.959 0.000 1.173 179 G CA 0.300 44.162 45.100 -2.063 0.000 0.835 179 G HN 0.260 nan 8.290 nan 0.000 0.534 180 K N 1.115 121.159 120.400 -0.594 0.000 2.052 180 K HA -0.207 4.113 4.320 0.000 0.000 0.215 180 K C 2.469 178.908 176.600 -0.267 0.000 1.053 180 K CA 1.904 57.982 56.287 -0.348 0.000 0.934 180 K CB -0.563 31.788 32.500 -0.248 0.000 0.717 180 K HN 0.348 nan 8.250 nan 0.000 0.450 181 S N 0.858 116.394 115.700 -0.273 0.000 2.349 181 S HA -0.167 4.303 4.470 0.000 0.000 0.216 181 S C 1.477 176.025 174.600 -0.088 0.000 1.033 181 S CA 1.962 60.072 58.200 -0.150 0.000 1.021 181 S CB -0.424 62.699 63.200 -0.128 0.000 0.968 181 S HN 0.320 nan 8.310 nan 0.000 0.426 182 D N 0.915 121.257 120.400 -0.097 0.000 2.265 182 D HA -0.026 4.614 4.640 0.000 0.000 0.208 182 D C 1.800 178.165 176.300 0.108 0.000 0.977 182 D CA 0.680 54.718 54.000 0.063 0.000 0.871 182 D CB -0.262 40.720 40.800 0.303 0.000 0.925 182 D HN 0.377 nan 8.370 nan 0.000 0.485 183 L N 0.041 121.286 121.223 0.038 0.000 2.162 183 L HA 0.012 4.352 4.340 0.000 0.000 0.205 183 L C 1.629 178.643 176.870 0.240 0.000 1.086 183 L CA 0.913 55.850 54.840 0.162 0.000 0.778 183 L CB -0.013 42.015 42.059 -0.051 0.000 0.928 183 L HN -0.088 nan 8.230 nan 0.000 0.446 184 E N 0.438 120.707 120.200 0.114 0.000 2.444 184 E HA 0.004 4.354 4.350 0.000 0.000 0.191 184 E C 0.046 176.735 176.600 0.148 0.000 1.041 184 E CA -0.224 56.250 56.400 0.123 0.000 0.883 184 E CB 0.283 30.009 29.700 0.043 0.000 1.024 184 E HN 0.359 nan 8.360 nan 0.000 0.470 185 K N 1.058 121.575 120.400 0.196 0.000 2.355 185 K HA 0.101 4.421 4.320 0.000 0.000 0.270 185 K C -0.037 176.742 176.600 0.299 0.000 1.003 185 K CA -0.021 56.381 56.287 0.193 0.000 0.957 185 K CB 0.777 33.357 32.500 0.133 0.000 0.939 185 K HN -0.222 nan 8.250 nan 0.000 0.482 186 Q N 2.020 121.959 119.800 0.233 0.000 2.337 186 Q HA 0.292 4.632 4.340 0.000 0.000 0.266 186 Q C -0.924 175.240 176.000 0.274 0.000 1.023 186 Q CA -0.601 55.366 55.803 0.273 0.000 0.829 186 Q CB 2.307 31.155 28.738 0.184 0.000 1.306 186 Q HN 0.651 nan 8.270 nan 0.000 0.449 187 E N 1.718 122.135 120.200 0.363 0.000 2.246 187 E HA 0.318 4.669 4.350 0.000 0.000 0.266 187 E C -0.842 175.949 176.600 0.319 0.000 0.880 187 E CA -0.631 55.946 56.400 0.294 0.000 0.762 187 E CB 2.242 32.106 29.700 0.274 0.000 1.180 187 E HN 0.293 nan 8.360 nan 0.000 0.416 188 K N 3.004 123.547 120.400 0.239 0.000 2.368 188 K HA 0.260 4.580 4.320 0.000 0.000 0.282 188 K C -2.281 174.429 176.600 0.183 0.000 1.035 188 K CA -1.518 54.897 56.287 0.214 0.000 0.973 188 K CB 0.180 32.775 32.500 0.159 0.000 0.957 188 K HN 0.127 nan 8.250 nan 0.000 0.474 189 P HA 0.087 nan 4.420 nan 0.000 0.275 189 P C -0.869 176.500 177.300 0.115 0.000 1.228 189 P CA -0.430 62.730 63.100 0.101 0.000 0.786 189 P CB 0.734 32.356 31.700 -0.130 0.000 0.927 190 V N 1.878 121.898 119.914 0.176 0.000 2.444 190 V HA 0.658 4.778 4.120 0.000 0.000 0.294 190 V C 0.068 176.328 176.094 0.277 0.000 1.022 190 V CA -0.603 61.820 62.300 0.205 0.000 0.850 190 V CB 1.353 33.309 31.823 0.221 0.000 0.992 190 V HN 0.721 nan 8.190 nan 0.000 0.426 191 A N 4.999 127.945 122.820 0.210 0.000 2.337 191 A HA 1.033 5.353 4.320 0.000 0.000 0.331 191 A C -1.191 176.600 177.584 0.346 0.000 1.137 191 A CA -0.605 51.526 52.037 0.157 0.000 0.807 191 A CB 1.364 20.331 19.000 -0.054 0.000 1.250 191 A HN 1.273 nan 8.150 nan 0.000 0.468 192 W N 0.758 122.090 121.300 0.055 0.000 3.137 192 W HA 0.686 5.346 4.660 0.000 0.000 0.324 192 W C -2.129 174.467 176.519 0.128 0.000 1.253 192 W CA -0.954 56.413 57.345 0.038 0.000 1.183 192 W CB 0.569 30.024 29.460 -0.008 0.000 1.424 192 W HN 0.585 nan 8.180 nan 0.000 0.566 193 L N 3.184 124.512 121.223 0.176 0.000 2.365 193 L HA 0.906 5.246 4.340 0.000 0.000 0.267 193 L C 0.425 177.478 176.870 0.306 0.000 1.033 193 L CA -0.947 54.006 54.840 0.188 0.000 0.802 193 L CB 1.632 43.734 42.059 0.072 0.000 1.267 193 L HN 0.785 nan 8.230 nan 0.000 0.457 194 S N -0.574 115.375 115.700 0.416 0.000 2.707 194 S HA 0.552 5.023 4.470 0.000 0.000 0.270 194 S C -1.207 173.669 174.600 0.459 0.000 1.031 194 S CA -0.541 57.926 58.200 0.445 0.000 0.866 194 S CB 1.120 64.592 63.200 0.453 0.000 1.114 194 S HN 0.867 nan 8.310 nan 0.000 0.465 195 S N -0.325 115.627 115.700 0.420 0.000 2.588 195 S HA 0.934 5.404 4.470 0.000 0.000 0.275 195 S C -0.582 174.188 174.600 0.283 0.000 1.130 195 S CA -0.303 58.093 58.200 0.326 0.000 0.855 195 S CB 1.067 64.464 63.200 0.328 0.000 1.116 195 S HN 2.182 nan 8.310 nan 0.000 0.472 196 V N -2.844 117.194 119.914 0.208 0.000 3.078 196 V HA 0.765 4.885 4.120 0.000 0.000 0.311 196 V C -3.221 172.948 176.094 0.124 0.000 1.138 196 V CA -2.945 59.472 62.300 0.195 0.000 1.007 196 V CB 0.908 32.860 31.823 0.215 0.000 1.045 196 V HN 0.719 nan 8.190 nan 0.000 0.432 197 P HA 0.118 nan 4.420 nan 0.000 0.264 197 P C 0.067 177.404 177.300 0.062 0.000 1.183 197 P CA 0.722 63.861 63.100 0.064 0.000 0.763 197 P CB 0.477 32.208 31.700 0.051 0.000 0.807 198 S N 1.676 117.403 115.700 0.044 0.000 2.624 198 S HA 0.148 4.618 4.470 0.000 0.000 0.263 198 S C 1.539 176.147 174.600 0.013 0.000 1.287 198 S CA 0.152 58.370 58.200 0.030 0.000 0.990 198 S CB 0.178 63.407 63.200 0.047 0.000 0.950 198 S HN 0.485 nan 8.310 nan 0.000 0.561 199 S N 1.416 117.111 115.700 -0.008 0.000 2.489 199 S HA 0.263 4.734 4.470 0.000 0.000 0.228 199 S C 0.653 175.231 174.600 -0.036 0.000 0.995 199 S CA 0.211 58.402 58.200 -0.016 0.000 0.934 199 S CB -0.453 62.733 63.200 -0.023 0.000 0.771 199 S HN 0.920 nan 8.310 nan 0.000 0.522 200 A N 1.507 124.284 122.820 -0.072 0.000 2.327 200 A HA 0.474 4.794 4.320 0.000 0.000 0.283 200 A C -0.167 177.401 177.584 -0.025 0.000 1.127 200 A CA -0.584 51.377 52.037 -0.127 0.000 0.810 200 A CB -0.243 18.528 19.000 -0.383 0.000 1.066 200 A HN 0.610 nan 8.150 nan 0.000 0.492 201 H N 1.100 120.128 119.070 -0.070 0.000 3.145 201 H HA 0.300 4.857 4.556 0.000 0.000 0.288 201 H C 1.514 176.896 175.328 0.090 0.000 0.969 201 H CA 1.448 57.497 56.048 0.003 0.000 1.444 201 H CB 0.205 29.964 29.762 -0.005 0.000 1.500 201 H HN 1.323 nan 8.280 nan 0.000 0.552 202 G N 3.357 112.270 108.800 0.188 0.000 2.153 202 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 202 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 202 G C -0.408 174.620 174.900 0.215 0.000 0.994 202 G CA 0.371 45.596 45.100 0.209 0.000 0.698 202 G HN 0.755 nan 8.290 nan 0.000 0.521 203 H N -0.516 118.552 119.070 -0.004 0.000 2.595 203 H HA 0.816 5.372 4.556 0.000 0.000 0.346 203 H C 0.527 175.825 175.328 -0.050 0.000 1.181 203 H CA -0.634 55.392 56.048 -0.036 0.000 1.242 203 H CB 0.922 30.662 29.762 -0.037 0.000 1.652 203 H HN 0.128 nan 8.280 nan 0.000 0.548 204 R N 1.420 121.925 120.500 0.008 0.000 2.513 204 R HA 0.199 4.540 4.340 0.000 0.000 0.301 204 R C -0.905 175.356 176.300 -0.065 0.000 0.968 204 R CA -0.727 55.354 56.100 -0.032 0.000 0.872 204 R CB 2.135 32.383 30.300 -0.086 0.000 1.177 204 R HN 0.662 nan 8.270 nan 0.000 0.444 205 Q N 3.307 123.093 119.800 -0.025 0.000 2.331 205 Q HA 0.287 4.627 4.340 0.000 0.000 0.257 205 Q C -1.037 174.937 176.000 -0.043 0.000 0.957 205 Q CA -0.673 55.099 55.803 -0.052 0.000 0.923 205 Q CB 0.843 29.575 28.738 -0.010 0.000 1.212 205 Q HN 0.261 nan 8.270 nan 0.000 0.443 206 L N 4.304 125.429 121.223 -0.163 0.000 2.307 206 L HA 0.464 4.804 4.340 0.000 0.000 0.282 206 L C -0.765 176.113 176.870 0.014 0.000 1.051 206 L CA -0.419 54.344 54.840 -0.128 0.000 0.804 206 L CB 1.872 43.617 42.059 -0.523 0.000 1.197 206 L HN 0.423 nan 8.230 nan 0.000 0.431 207 V N 1.454 121.499 119.914 0.218 0.000 2.495 207 V HA 0.362 4.482 4.120 0.000 0.000 0.298 207 V C -0.481 175.723 176.094 0.183 0.000 1.031 207 V CA -0.701 61.670 62.300 0.118 0.000 0.871 207 V CB 1.791 33.558 31.823 -0.094 0.000 0.988 207 V HN 0.863 nan 8.190 nan 0.000 0.432 208 c N 6.260 124.883 118.600 0.038 0.000 2.250 208 c HA 0.457 5.027 4.570 0.000 0.000 0.319 208 c C 0.369 174.162 174.090 -0.495 0.000 1.124 208 c CA -0.512 55.689 56.329 -0.214 0.000 1.527 208 c CB -1.255 40.970 42.510 -0.476 0.000 2.001 208 c HN 0.921 nan 8.230 nan 0.000 0.435 209 H N 4.175 122.866 119.070 -0.631 0.000 2.819 209 H HA 0.348 4.904 4.556 0.000 0.000 0.303 209 H C -0.262 174.577 175.328 -0.815 0.000 1.058 209 H CA 0.022 55.499 56.048 -0.951 0.000 1.471 209 H CB 0.920 29.568 29.762 -1.858 0.000 1.480 209 H HN 0.466 nan 8.280 nan 0.000 0.517 210 V N 2.820 122.404 119.914 -0.548 0.000 2.487 210 V HA 0.300 4.420 4.120 0.000 0.000 0.298 210 V C 0.170 176.264 176.094 0.000 0.000 1.028 210 V CA -0.608 61.515 62.300 -0.296 0.000 0.860 210 V CB 1.685 33.243 31.823 -0.440 0.000 0.991 210 V HN 0.720 nan 8.190 nan 0.000 0.427 211 S N 2.598 118.491 115.700 0.322 0.000 2.546 211 S HA 0.743 5.213 4.470 0.000 0.000 0.274 211 S C 0.431 175.339 174.600 0.513 0.000 1.121 211 S CA 0.425 58.980 58.200 0.591 0.000 0.887 211 S CB 1.688 65.351 63.200 0.770 0.000 1.094 211 S HN 2.224 nan 8.310 nan 0.000 0.474 212 G N 2.545 111.618 108.800 0.455 0.000 2.212 212 G HA2 -0.182 3.778 3.960 0.000 0.000 0.255 212 G HA3 -0.182 3.778 3.960 0.000 0.000 0.255 212 G C -0.367 174.730 174.900 0.329 0.000 1.062 212 G CA 0.567 45.844 45.100 0.295 0.000 0.815 212 G HN 1.275 nan 8.290 nan 0.000 0.497 213 F N -1.167 118.892 119.950 0.182 0.000 2.458 213 F HA 0.885 5.412 4.527 0.000 0.000 0.330 213 F C -0.436 175.574 175.800 0.350 0.000 1.082 213 F CA -3.324 54.737 58.000 0.102 0.000 0.995 213 F CB 1.360 40.210 39.000 -0.250 0.000 1.170 213 F HN 0.169 nan 8.300 nan 0.000 0.478 214 Y N 2.999 123.476 120.300 0.295 0.000 2.442 214 Y HA 0.535 5.085 4.550 0.000 0.000 0.330 214 Y C -2.981 173.200 175.900 0.469 0.000 1.100 214 Y CA -2.317 55.991 58.100 0.346 0.000 1.034 214 Y CB 2.569 41.160 38.460 0.219 0.000 1.285 214 Y HN 0.478 nan 8.280 nan 0.000 0.440 215 P HA 0.232 nan 4.420 nan 0.000 0.279 215 P C 0.082 177.387 177.300 0.009 0.000 1.282 215 P CA -0.295 62.532 63.100 -0.454 0.000 0.788 215 P CB 1.079 32.608 31.700 -0.285 0.000 1.139 216 K N 0.159 120.424 120.400 -0.226 0.000 2.026 216 K HA -0.026 4.294 4.320 0.000 0.000 0.208 216 K C -1.272 175.293 176.600 -0.057 0.000 1.048 216 K CA 0.982 57.035 56.287 -0.391 0.000 0.929 216 K CB -1.629 30.351 32.500 -0.866 0.000 0.713 216 K HN 0.461 nan 8.250 nan 0.000 0.439 217 P HA -0.055 nan 4.420 nan 0.000 0.262 217 P C -1.177 176.310 177.300 0.312 0.000 1.182 217 P CA 0.370 63.512 63.100 0.070 0.000 0.761 217 P CB 1.198 32.891 31.700 -0.013 0.000 0.795 218 V N 4.414 124.510 119.914 0.304 0.000 3.167 218 V HA 0.589 4.709 4.120 0.000 0.000 0.293 218 V C -2.170 174.032 176.094 0.179 0.000 1.379 218 V CA -0.668 61.777 62.300 0.240 0.000 1.019 218 V CB 2.148 33.964 31.823 -0.012 0.000 1.115 218 V HN 0.565 nan 8.190 nan 0.000 0.442 219 W N 5.518 126.771 121.300 -0.078 0.000 2.463 219 W HA 0.776 5.436 4.660 0.000 0.000 0.316 219 W C -1.459 174.953 176.519 -0.177 0.000 1.004 219 W CA -0.405 56.876 57.345 -0.106 0.000 1.309 219 W CB 1.731 31.146 29.460 -0.075 0.000 1.288 219 W HN 0.485 nan 8.180 nan 0.000 0.423 220 V N 7.563 127.090 119.914 -0.646 0.000 2.487 220 V HA 0.599 4.719 4.120 0.000 0.000 0.298 220 V C -0.068 175.449 176.094 -0.962 0.000 1.028 220 V CA -0.904 60.978 62.300 -0.696 0.000 0.860 220 V CB 1.436 32.922 31.823 -0.561 0.000 0.991 220 V HN 0.498 nan 8.190 nan 0.000 0.427 221 M N 3.063 122.100 119.600 -0.938 0.000 2.531 221 M HA 0.454 4.934 4.480 0.000 0.000 0.286 221 M C -1.826 174.173 176.300 -0.502 0.000 1.232 221 M CA -0.450 54.414 55.300 -0.727 0.000 0.877 221 M CB 2.842 34.910 32.600 -0.886 0.000 1.726 221 M HN 0.717 nan 8.290 nan 0.000 0.463 222 W N 3.337 124.504 121.300 -0.222 0.000 2.338 222 W HA 0.524 5.184 4.660 0.000 0.000 0.307 222 W C -0.145 176.333 176.519 -0.069 0.000 1.167 222 W CA -0.376 56.897 57.345 -0.122 0.000 1.208 222 W CB 0.872 30.272 29.460 -0.101 0.000 1.228 222 W HN 0.305 nan 8.180 nan 0.000 0.499 223 M N 3.126 122.839 119.600 0.188 0.000 2.664 223 M HA 0.464 4.944 4.480 0.000 0.000 0.314 223 M C 0.005 176.404 176.300 0.166 0.000 1.200 223 M CA -1.027 54.359 55.300 0.143 0.000 0.916 223 M CB 2.085 34.743 32.600 0.097 0.000 1.717 223 M HN 0.360 nan 8.290 nan 0.000 0.470 224 R N 0.573 121.151 120.500 0.131 0.000 2.868 224 R HA 0.419 4.759 4.340 0.000 0.000 0.289 224 R C 0.761 177.130 176.300 0.114 0.000 1.443 224 R CA 0.315 56.489 56.100 0.122 0.000 1.651 224 R CB 0.479 30.831 30.300 0.087 0.000 1.242 224 R HN 1.135 nan 8.270 nan 0.000 0.621 225 G N 1.873 110.755 108.800 0.136 0.000 4.430 225 G HA2 -0.450 3.510 3.960 0.000 0.000 0.332 225 G HA3 -0.450 3.510 3.960 0.000 0.000 0.332 225 G C 0.700 175.657 174.900 0.095 0.000 1.338 225 G CA 0.879 46.053 45.100 0.123 0.000 1.024 225 G HN 0.456 nan 8.290 nan 0.000 0.750 226 D N 0.879 121.326 120.400 0.078 0.000 2.121 226 D HA 0.097 4.737 4.640 0.000 0.000 0.209 226 D C 1.482 177.826 176.300 0.073 0.000 0.981 226 D CA 0.800 54.839 54.000 0.065 0.000 0.875 226 D CB -0.454 40.375 40.800 0.050 0.000 1.016 226 D HN 0.389 nan 8.370 nan 0.000 0.452 227 Q N 2.066 121.907 119.800 0.069 0.000 2.281 227 Q HA 0.037 4.377 4.340 0.000 0.000 0.267 227 Q C -0.515 175.537 176.000 0.086 0.000 1.053 227 Q CA 0.137 55.982 55.803 0.069 0.000 0.905 227 Q CB 0.496 29.265 28.738 0.053 0.000 1.195 227 Q HN 0.368 nan 8.270 nan 0.000 0.398 228 E N 3.222 123.483 120.200 0.102 0.000 2.316 228 E HA 0.111 4.462 4.350 0.000 0.000 0.275 228 E C -0.494 176.154 176.600 0.081 0.000 1.029 228 E CA -0.630 55.836 56.400 0.110 0.000 0.871 228 E CB 0.629 30.420 29.700 0.152 0.000 1.022 228 E HN 0.284 nan 8.360 nan 0.000 0.418 229 Q N 2.671 122.522 119.800 0.086 0.000 2.289 229 Q HA -0.031 4.309 4.340 0.000 0.000 0.273 229 Q C 0.604 176.627 176.000 0.038 0.000 1.029 229 Q CA 0.185 56.025 55.803 0.061 0.000 0.896 229 Q CB 0.877 29.658 28.738 0.072 0.000 1.182 229 Q HN 0.624 nan 8.270 nan 0.000 0.385 230 Q N 1.171 120.984 119.800 0.023 0.000 2.378 230 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 230 Q C 1.248 177.253 176.000 0.008 0.000 0.954 230 Q CA 0.836 56.649 55.803 0.016 0.000 0.901 230 Q CB 0.282 29.029 28.738 0.015 0.000 0.981 230 Q HN 0.793 nan 8.270 nan 0.000 0.483 231 G N 0.463 109.262 108.800 -0.001 0.000 3.233 231 G HA2 0.023 3.983 3.960 0.000 0.000 0.227 231 G HA3 0.023 3.983 3.960 0.000 0.000 0.227 231 G C 0.080 174.980 174.900 0.000 0.000 1.175 231 G CA -0.145 44.949 45.100 -0.010 0.000 0.781 231 G HN 0.071 nan 8.290 nan 0.000 0.542 232 T N 1.534 116.102 114.554 0.023 0.000 2.779 232 T HA 0.143 4.493 4.350 0.000 0.000 0.296 232 T C -0.415 174.314 174.700 0.050 0.000 0.938 232 T CA 0.002 62.139 62.100 0.062 0.000 1.119 232 T CB 0.589 69.503 68.868 0.076 0.000 0.891 232 T HN 0.331 nan 8.240 nan 0.000 0.526 233 H N 3.885 122.935 119.070 -0.034 0.000 2.459 233 H HA 0.370 4.927 4.556 0.000 0.000 0.332 233 H C -0.188 175.084 175.328 -0.092 0.000 1.094 233 H CA -0.866 55.145 56.048 -0.061 0.000 1.224 233 H CB 0.853 30.581 29.762 -0.056 0.000 1.449 233 H HN 0.482 nan 8.280 nan 0.000 0.484 234 R N 3.448 123.500 120.500 -0.748 0.000 2.254 234 R HA 0.309 4.649 4.340 0.000 0.000 0.318 234 R C -0.047 175.758 176.300 -0.826 0.000 1.031 234 R CA -0.394 55.322 56.100 -0.641 0.000 0.905 234 R CB 0.724 30.755 30.300 -0.448 0.000 1.050 234 R HN 0.791 nan 8.270 nan 0.000 0.456 235 G N 2.154 110.664 108.800 -0.483 0.000 2.563 235 G HA2 0.056 4.016 3.960 0.000 0.000 0.283 235 G HA3 0.056 4.016 3.960 0.000 0.000 0.283 235 G C -0.605 174.159 174.900 -0.227 0.000 1.309 235 G CA -0.618 44.339 45.100 -0.238 0.000 1.022 235 G HN 0.644 nan 8.290 nan 0.000 0.501 236 D N -0.416 119.939 120.400 -0.074 0.000 2.372 236 D HA 0.094 4.734 4.640 0.000 0.000 0.243 236 D C -0.369 175.919 176.300 -0.020 0.000 1.121 236 D CA 0.437 54.434 54.000 -0.004 0.000 0.898 236 D CB 1.020 41.869 40.800 0.081 0.000 1.202 236 D HN 0.057 nan 8.370 nan 0.000 0.428 237 F N 1.442 121.389 119.950 -0.005 0.000 2.487 237 F HA 0.096 4.623 4.527 0.000 0.000 0.364 237 F C 0.678 176.639 175.800 0.269 0.000 1.126 237 F CA -0.124 57.898 58.000 0.037 0.000 1.135 237 F CB 0.055 38.878 39.000 -0.295 0.000 1.127 237 F HN -0.044 nan 8.300 nan 0.000 0.559 238 L N 6.612 128.152 121.223 0.529 0.000 2.322 238 L HA 0.517 4.857 4.340 0.000 0.000 0.279 238 L C -2.206 174.980 176.870 0.527 0.000 1.036 238 L CA -2.188 52.951 54.840 0.498 0.000 0.807 238 L CB 1.408 43.718 42.059 0.419 0.000 1.226 238 L HN 0.306 nan 8.230 nan 0.000 0.433 239 P HA 0.234 nan 4.420 nan 0.000 0.284 239 P C -1.331 175.927 177.300 -0.069 0.000 1.258 239 P CA -0.637 62.386 63.100 -0.128 0.000 0.824 239 P CB 1.244 32.821 31.700 -0.205 0.000 1.038 240 N N 0.317 118.921 118.700 -0.160 0.000 2.482 240 N HA 0.283 5.023 4.740 0.000 0.000 0.279 240 N C 1.268 176.711 175.510 -0.112 0.000 1.182 240 N CA -0.486 52.510 53.050 -0.089 0.000 0.969 240 N CB 1.211 39.666 38.487 -0.053 0.000 1.201 240 N HN 0.363 nan 8.380 nan 0.000 0.523 241 A N 0.262 123.041 122.820 -0.068 0.000 2.067 241 A HA -0.145 4.175 4.320 0.000 0.000 0.219 241 A C 0.622 178.162 177.584 -0.074 0.000 1.158 241 A CA 1.460 53.461 52.037 -0.059 0.000 0.661 241 A CB -0.467 18.509 19.000 -0.040 0.000 0.801 241 A HN 0.780 nan 8.150 nan 0.000 0.452 242 D N -1.775 118.574 120.400 -0.084 0.000 2.491 242 D HA 0.303 4.943 4.640 0.000 0.000 0.228 242 D C 0.095 176.314 176.300 -0.134 0.000 1.183 242 D CA -0.062 53.884 54.000 -0.089 0.000 0.827 242 D CB -0.274 40.490 40.800 -0.060 0.000 0.989 242 D HN 0.421 nan 8.370 nan 0.000 0.494 243 E N -0.604 119.490 120.200 -0.178 0.000 2.476 243 E HA -0.196 4.154 4.350 0.000 0.000 0.251 243 E C -0.489 175.922 176.600 -0.314 0.000 1.130 243 E CA 0.939 57.184 56.400 -0.258 0.000 0.736 243 E CB -1.570 27.994 29.700 -0.227 0.000 1.298 243 E HN 0.703 nan 8.360 nan 0.000 0.400 244 T N -3.587 110.792 114.554 -0.291 0.000 2.927 244 T HA 0.696 5.047 4.350 0.000 0.000 0.286 244 T C -0.175 174.261 174.700 -0.439 0.000 1.040 244 T CA -0.880 61.089 62.100 -0.219 0.000 1.010 244 T CB 1.264 70.120 68.868 -0.020 0.000 1.177 244 T HN 0.247 nan 8.240 nan 0.000 0.546 245 W N -0.402 120.746 121.300 -0.254 0.000 2.647 245 W HA 0.673 5.333 4.660 0.000 0.000 0.353 245 W C -1.150 175.312 176.519 -0.094 0.000 1.080 245 W CA -0.973 56.150 57.345 -0.369 0.000 1.208 245 W CB 1.493 30.424 29.460 -0.882 0.000 1.396 245 W HN 0.783 nan 8.180 nan 0.000 0.573 246 Y N 2.566 123.085 120.300 0.365 0.000 2.406 246 Y HA 0.700 5.251 4.550 0.000 0.000 0.340 246 Y C -1.800 174.285 175.900 0.309 0.000 0.975 246 Y CA -1.312 57.016 58.100 0.380 0.000 1.056 246 Y CB 1.155 39.764 38.460 0.248 0.000 1.210 246 Y HN 0.372 nan 8.280 nan 0.000 0.448 247 L N 6.074 127.031 121.223 -0.444 0.000 2.434 247 L HA 0.540 4.880 4.340 0.000 0.000 0.260 247 L C -1.697 174.658 176.870 -0.858 0.000 0.983 247 L CA -0.376 54.100 54.840 -0.607 0.000 0.820 247 L CB 2.342 44.079 42.059 -0.537 0.000 1.361 247 L HN 0.752 nan 8.230 nan 0.000 0.410 248 Q N 3.560 122.969 119.800 -0.653 0.000 2.375 248 Q HA 0.888 5.228 4.340 0.000 0.000 0.271 248 Q C -1.576 174.196 176.000 -0.379 0.000 1.074 248 Q CA -1.002 54.472 55.803 -0.548 0.000 0.808 248 Q CB 2.341 30.771 28.738 -0.512 0.000 1.327 248 Q HN 0.755 nan 8.270 nan 0.000 0.441 249 A N 1.990 124.622 122.820 -0.313 0.000 2.287 249 A HA 0.669 4.990 4.320 0.000 0.000 0.317 249 A C -0.191 177.483 177.584 0.151 0.000 1.220 249 A CA -0.450 51.492 52.037 -0.159 0.000 0.835 249 A CB 1.240 20.078 19.000 -0.271 0.000 1.180 249 A HN 0.810 nan 8.150 nan 0.000 0.500 250 T N -0.169 114.478 114.554 0.155 0.000 2.918 250 T HA 0.720 5.070 4.350 0.000 0.000 0.286 250 T C -0.775 173.920 174.700 -0.007 0.000 1.026 250 T CA -0.675 61.503 62.100 0.130 0.000 1.031 250 T CB 1.339 70.242 68.868 0.058 0.000 1.046 250 T HN 1.130 nan 8.240 nan 0.000 0.479 251 L N 1.726 122.768 121.223 -0.301 0.000 2.476 251 L HA 0.493 4.833 4.340 0.000 0.000 0.269 251 L C -1.329 175.323 176.870 -0.363 0.000 0.965 251 L CA -0.425 54.144 54.840 -0.451 0.000 0.845 251 L CB 2.067 43.528 42.059 -0.997 0.000 1.259 251 L HN 0.900 nan 8.230 nan 0.000 0.403 252 D N 4.562 124.835 120.400 -0.212 0.000 2.280 252 D HA 0.491 5.131 4.640 0.000 0.000 0.243 252 D C -0.934 175.276 176.300 -0.149 0.000 1.129 252 D CA 0.009 53.927 54.000 -0.137 0.000 0.848 252 D CB 1.450 42.220 40.800 -0.049 0.000 1.107 252 D HN 0.447 nan 8.370 nan 0.000 0.471 253 V N 0.951 120.749 119.914 -0.193 0.000 2.962 253 V HA 0.501 4.621 4.120 0.000 0.000 0.313 253 V C -0.079 175.826 176.094 -0.314 0.000 1.099 253 V CA -1.203 60.953 62.300 -0.241 0.000 0.971 253 V CB 1.730 33.369 31.823 -0.307 0.000 1.028 253 V HN 0.476 nan 8.190 nan 0.000 0.430 254 E N 2.171 122.103 120.200 -0.447 0.000 2.324 254 E HA 0.512 4.862 4.350 0.000 0.000 0.271 254 E C 0.603 177.000 176.600 -0.339 0.000 1.028 254 E CA 0.037 56.058 56.400 -0.632 0.000 0.890 254 E CB 1.072 30.414 29.700 -0.597 0.000 1.004 254 E HN 1.239 nan 8.360 nan 0.000 0.431 255 A N 3.650 126.318 122.820 -0.253 0.000 2.591 255 A HA 0.273 4.594 4.320 0.000 0.000 0.244 255 A C 1.226 178.722 177.584 -0.146 0.000 1.031 255 A CA 0.929 52.870 52.037 -0.160 0.000 0.767 255 A CB -0.534 18.417 19.000 -0.081 0.000 0.942 255 A HN 1.067 nan 8.150 nan 0.000 0.514 256 G N 1.767 110.475 108.800 -0.153 0.000 2.141 256 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 256 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 256 G C 0.149 174.962 174.900 -0.145 0.000 0.984 256 G CA 0.546 45.574 45.100 -0.120 0.000 0.660 256 G HN 0.840 nan 8.290 nan 0.000 0.525 257 E N -0.543 119.530 120.200 -0.211 0.000 2.660 257 E HA 0.231 4.581 4.350 0.000 0.000 0.216 257 E C 1.464 177.898 176.600 -0.278 0.000 0.986 257 E CA 0.117 56.396 56.400 -0.201 0.000 1.037 257 E CB 0.293 29.881 29.700 -0.186 0.000 1.041 257 E HN 0.513 nan 8.360 nan 0.000 0.480 258 E N 1.294 121.233 120.200 -0.434 0.000 2.106 258 E HA -0.044 4.306 4.350 0.000 0.000 0.192 258 E C 0.778 177.149 176.600 -0.382 0.000 0.984 258 E CA 0.629 56.591 56.400 -0.730 0.000 0.806 258 E CB -0.039 28.668 29.700 -1.655 0.000 0.750 258 E HN 0.162 nan 8.360 nan 0.000 0.458 259 A N 0.717 123.444 122.820 -0.155 0.000 2.545 259 A HA 0.403 4.723 4.320 0.000 0.000 0.253 259 A C 1.288 178.922 177.584 0.083 0.000 1.074 259 A CA 0.798 52.883 52.037 0.081 0.000 0.760 259 A CB -0.728 18.321 19.000 0.081 0.000 1.005 259 A HN 0.467 nan 8.150 nan 0.000 0.506 260 G N 1.510 110.418 108.800 0.180 0.000 2.163 260 G HA2 -0.160 3.800 3.960 0.000 0.000 0.213 260 G HA3 -0.160 3.800 3.960 0.000 0.000 0.213 260 G C -0.030 175.000 174.900 0.216 0.000 0.991 260 G CA 0.104 45.309 45.100 0.175 0.000 0.653 260 G HN 0.753 nan 8.290 nan 0.000 0.518 261 L N 0.637 122.011 121.223 0.252 0.000 2.379 261 L HA 0.816 5.156 4.340 0.000 0.000 0.269 261 L C 0.563 177.701 176.870 0.447 0.000 1.084 261 L CA -0.260 54.764 54.840 0.308 0.000 0.802 261 L CB 1.837 44.019 42.059 0.204 0.000 1.175 261 L HN 0.436 nan 8.230 nan 0.000 0.448 262 A N 1.185 124.228 122.820 0.373 0.000 2.455 262 A HA 0.470 4.790 4.320 0.000 0.000 0.300 262 A C -1.211 176.284 177.584 -0.148 0.000 1.040 262 A CA -0.485 51.608 52.037 0.093 0.000 0.697 262 A CB 1.486 20.401 19.000 -0.142 0.000 1.265 262 A HN 0.744 nan 8.150 nan 0.000 0.407 263 c N 2.728 121.029 118.600 -0.499 0.000 2.347 263 c HA 0.736 5.306 4.570 0.000 0.000 0.353 263 c C 0.374 174.169 174.090 -0.492 0.000 1.273 263 c CA -0.304 55.514 56.329 -0.852 0.000 1.861 263 c CB -0.350 41.509 42.510 -1.085 0.000 2.420 263 c HN 0.819 nan 8.230 nan 0.000 0.542 264 R N 4.810 125.070 120.500 -0.400 0.000 2.439 264 R HA 0.647 4.987 4.340 0.000 0.000 0.310 264 R C -1.672 174.559 176.300 -0.115 0.000 0.955 264 R CA -0.387 55.609 56.100 -0.174 0.000 0.853 264 R CB 1.542 31.858 30.300 0.026 0.000 1.171 264 R HN 0.662 nan 8.270 nan 0.000 0.449 265 V N 5.232 125.100 119.914 -0.077 0.000 2.357 265 V HA 0.347 4.467 4.120 0.000 0.000 0.284 265 V C -0.288 175.851 176.094 0.076 0.000 1.018 265 V CA -0.749 61.519 62.300 -0.053 0.000 0.841 265 V CB 1.514 33.234 31.823 -0.171 0.000 0.991 265 V HN 0.645 nan 8.190 nan 0.000 0.437 266 K N 4.491 125.022 120.400 0.219 0.000 2.265 266 K HA 0.551 4.871 4.320 0.000 0.000 0.267 266 K C -0.760 175.946 176.600 0.177 0.000 0.994 266 K CA -0.554 55.831 56.287 0.163 0.000 0.860 266 K CB 1.169 33.729 32.500 0.100 0.000 1.099 266 K HN 0.790 nan 8.250 nan 0.000 0.448 267 H N 0.793 119.871 119.070 0.013 0.000 2.974 267 H HA 0.033 4.589 4.556 0.000 0.000 0.366 267 H C 0.553 175.902 175.328 0.035 0.000 1.155 267 H CA -0.269 55.794 56.048 0.026 0.000 1.186 267 H CB 1.993 31.763 29.762 0.013 0.000 1.799 267 H HN 0.674 nan 8.280 nan 0.000 0.541 268 S N 1.933 117.293 115.700 -0.567 0.000 2.419 268 S HA -0.212 4.258 4.470 0.000 0.000 0.235 268 S C 1.803 176.286 174.600 -0.196 0.000 1.019 268 S CA 1.485 59.481 58.200 -0.340 0.000 0.982 268 S CB -0.414 62.588 63.200 -0.329 0.000 0.789 268 S HN 0.573 nan 8.310 nan 0.000 0.490 269 S N 1.451 117.055 115.700 -0.160 0.000 2.515 269 S HA 0.186 4.656 4.470 0.000 0.000 0.231 269 S C 1.575 176.246 174.600 0.118 0.000 0.987 269 S CA 0.440 58.705 58.200 0.109 0.000 0.936 269 S CB -0.658 62.757 63.200 0.359 0.000 0.766 269 S HN 0.592 nan 8.310 nan 0.000 0.528 270 L N 0.319 121.599 121.223 0.095 0.000 2.357 270 L HA 0.416 4.756 4.340 0.000 0.000 0.211 270 L C 1.960 178.851 176.870 0.035 0.000 1.075 270 L CA 0.358 55.243 54.840 0.075 0.000 0.830 270 L CB -1.033 41.072 42.059 0.076 0.000 0.996 270 L HN 0.564 nan 8.230 nan 0.000 0.467 271 G N 0.377 109.183 108.800 0.010 0.000 2.848 271 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 271 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 271 G C 0.747 175.637 174.900 -0.016 0.000 1.374 271 G CA -0.101 44.995 45.100 -0.006 0.000 0.982 271 G HN 0.290 nan 8.290 nan 0.000 0.563 272 G N 0.152 108.944 108.800 -0.014 0.000 2.887 272 G HA2 0.392 4.352 3.960 0.000 0.000 0.211 272 G HA3 0.392 4.352 3.960 0.000 0.000 0.211 272 G C 0.730 175.621 174.900 -0.014 0.000 1.152 272 G CA 0.925 46.012 45.100 -0.022 0.000 0.769 272 G HN 0.624 nan 8.290 nan 0.000 0.541 273 Q N 2.057 121.857 119.800 -0.000 0.000 2.490 273 Q HA 0.184 4.524 4.340 0.000 0.000 0.226 273 Q C -0.791 175.215 176.000 0.009 0.000 1.132 273 Q CA -0.585 55.221 55.803 0.005 0.000 0.928 273 Q CB 0.893 29.638 28.738 0.012 0.000 1.299 273 Q HN 0.233 nan 8.270 nan 0.000 0.528 274 D N 1.365 121.765 120.400 -0.000 0.000 2.354 274 D HA 0.093 4.733 4.640 0.000 0.000 0.238 274 D C -0.164 176.126 176.300 -0.016 0.000 1.250 274 D CA 0.134 54.133 54.000 -0.002 0.000 0.911 274 D CB 0.759 41.556 40.800 -0.006 0.000 1.163 274 D HN 0.301 nan 8.370 nan 0.000 0.456 275 I N 0.882 121.430 120.570 -0.036 0.000 2.307 275 I HA 0.220 4.390 4.170 0.000 0.000 0.289 275 I C -0.143 175.898 176.117 -0.127 0.000 1.021 275 I CA -0.055 61.205 61.300 -0.067 0.000 1.224 275 I CB 0.608 38.572 38.000 -0.061 0.000 1.376 275 I HN 0.088 nan 8.210 nan 0.000 0.470 276 I N 7.500 127.975 120.570 -0.159 0.000 2.388 276 I HA 0.302 4.472 4.170 0.000 0.000 0.281 276 I C -0.545 175.337 176.117 -0.391 0.000 1.046 276 I CA -0.345 60.770 61.300 -0.308 0.000 1.187 276 I CB 0.471 38.273 38.000 -0.330 0.000 1.351 276 I HN 0.311 nan 8.210 nan 0.000 0.472 277 L N 6.668 127.690 121.223 -0.334 0.000 2.265 277 L HA 0.374 4.714 4.340 0.000 0.000 0.288 277 L C -0.773 175.994 176.870 -0.172 0.000 1.058 277 L CA -0.466 54.264 54.840 -0.183 0.000 0.809 277 L CB 0.429 42.423 42.059 -0.109 0.000 1.179 277 L HN 0.419 nan 8.230 nan 0.000 0.429 278 Y N 0.942 121.329 120.300 0.144 0.000 2.323 278 Y HA 0.109 4.659 4.550 0.000 0.000 0.331 278 Y C -0.152 175.984 175.900 0.394 0.000 1.092 278 Y CA -0.333 57.914 58.100 0.245 0.000 1.150 278 Y CB 1.111 39.682 38.460 0.186 0.000 1.200 278 Y HN 0.515 nan 8.280 nan 0.000 0.472 279 W N 4.548 126.139 121.300 0.485 0.000 2.351 279 W HA 0.441 5.101 4.660 0.000 0.000 0.421 279 W C 0.429 177.119 176.519 0.285 0.000 1.000 279 W CA 0.909 58.575 57.345 0.534 0.000 1.610 279 W CB -0.277 29.417 29.460 0.390 0.000 1.700 279 W HN 0.776 nan 8.180 nan 0.000 0.351 283 H N 0.278 119.397 119.070 0.081 0.000 2.286 283 H HA -0.326 4.230 4.556 0.000 0.000 0.284 283 H C 1.937 177.333 175.328 0.113 0.000 1.116 283 H CA 2.717 58.820 56.048 0.091 0.000 1.175 283 H CB -0.050 29.777 29.762 0.108 0.000 1.347 283 H HN 0.563 nan 8.280 nan 0.000 0.475 284 H N 1.170 120.304 119.070 0.107 0.000 2.251 284 H HA -0.147 4.409 4.556 0.000 0.000 0.294 284 H C 2.650 177.920 175.328 -0.096 0.000 1.078 284 H CA 1.965 58.005 56.048 -0.013 0.000 1.246 284 H CB -0.515 29.200 29.762 -0.078 0.000 1.358 284 H HN 0.309 nan 8.280 nan 0.000 0.488 285 I N 0.794 121.421 120.570 0.095 0.000 2.143 285 I HA -0.335 3.835 4.170 0.000 0.000 0.245 285 I C 2.951 179.077 176.117 0.015 0.000 1.068 285 I CA 1.283 62.572 61.300 -0.018 0.000 1.326 285 I CB -1.319 36.649 38.000 -0.053 0.000 1.028 285 I HN 0.258 nan 8.210 nan 0.000 0.412 286 L N 0.104 121.323 121.223 -0.006 0.000 2.056 286 L HA -0.198 4.142 4.340 0.000 0.000 0.207 286 L C 2.170 179.007 176.870 -0.054 0.000 1.078 286 L CA 1.279 56.095 54.840 -0.041 0.000 0.749 286 L CB -0.655 41.360 42.059 -0.073 0.000 0.901 286 L HN 0.191 nan 8.230 nan 0.000 0.433 287 D N 0.270 120.624 120.400 -0.076 0.000 2.224 287 D HA -0.086 4.554 4.640 0.000 0.000 0.205 287 D C 2.218 178.509 176.300 -0.015 0.000 0.965 287 D CA 1.284 55.236 54.000 -0.079 0.000 0.852 287 D CB 0.002 40.736 40.800 -0.111 0.000 0.947 287 D HN 0.293 nan 8.370 nan 0.000 0.494 288 A N 0.514 123.363 122.820 0.049 0.000 2.121 288 A HA -0.160 4.161 4.320 0.000 0.000 0.218 288 A C 2.020 179.641 177.584 0.062 0.000 1.154 288 A CA 0.965 53.055 52.037 0.089 0.000 0.679 288 A CB -0.349 18.737 19.000 0.143 0.000 0.795 288 A HN 0.186 nan 8.150 nan 0.000 0.458 289 Q N -0.351 119.466 119.800 0.028 0.000 2.187 289 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 289 Q C 1.496 177.503 176.000 0.010 0.000 0.957 289 Q CA 1.045 56.861 55.803 0.021 0.000 0.857 289 Q CB -0.021 28.719 28.738 0.005 0.000 0.929 289 Q HN 0.584 nan 8.270 nan 0.000 0.453 290 K N 0.500 120.891 120.400 -0.015 0.000 2.418 290 K HA 0.030 4.350 4.320 0.000 0.000 0.195 290 K C 1.319 177.891 176.600 -0.046 0.000 1.035 290 K CA 0.597 56.861 56.287 -0.038 0.000 1.003 290 K CB 0.222 32.680 32.500 -0.069 0.000 0.793 290 K HN 0.334 nan 8.250 nan 0.000 0.494 291 M N -1.200 118.387 119.600 -0.022 0.000 2.685 291 M HA 0.244 4.724 4.480 0.000 0.000 0.355 291 M C -0.468 175.876 176.300 0.073 0.000 1.197 291 M CA -0.400 54.881 55.300 -0.032 0.000 0.947 291 M CB 0.571 33.122 32.600 -0.081 0.000 1.346 291 M HN -0.369 nan 8.290 nan 0.000 0.516 292 V N 3.298 123.283 119.914 0.119 0.000 2.924 292 V HA 0.377 4.498 4.120 0.000 0.000 0.305 292 V C -0.189 176.085 176.094 0.300 0.000 1.073 292 V CA 0.192 62.623 62.300 0.218 0.000 1.098 292 V CB 0.430 32.337 31.823 0.140 0.000 1.000 292 V HN 0.740 nan 8.190 nan 0.000 0.484 293 W N 4.110 125.372 121.300 -0.064 0.000 2.937 293 W HA 0.354 5.014 4.660 0.000 0.000 0.360 293 W C -0.095 176.396 176.519 -0.046 0.000 1.215 293 W CA -1.045 56.237 57.345 -0.106 0.000 1.183 293 W CB 0.686 30.036 29.460 -0.184 0.000 1.458 293 W HN 0.553 nan 8.180 nan 0.000 0.574 294 N N 0.196 118.816 118.700 -0.134 0.000 2.461 294 N HA -0.086 4.654 4.740 0.000 0.000 0.188 294 N C 0.053 175.297 175.510 -0.442 0.000 1.134 294 N CA 1.119 54.045 53.050 -0.205 0.000 0.878 294 N CB -0.795 37.644 38.487 -0.080 0.000 0.972 294 N HN 0.673 nan 8.380 nan 0.000 0.456 295 H N -1.417 116.814 119.070 -1.398 0.000 2.903 295 H HA -0.146 4.410 4.556 0.000 0.000 0.285 295 H C -0.873 174.064 175.328 -0.650 0.000 1.231 295 H CA 0.959 56.059 56.048 -1.580 0.000 1.135 295 H CB -1.903 27.304 29.762 -0.925 0.000 1.328 295 H HN 0.483 nan 8.280 nan 0.000 0.388 296 R N 1.317 121.575 120.500 -0.404 0.000 2.343 296 R HA 0.535 4.875 4.340 0.000 0.000 0.320 296 R C -0.446 175.735 176.300 -0.198 0.000 0.956 296 R CA -0.793 55.129 56.100 -0.296 0.000 0.836 296 R CB 1.761 31.785 30.300 -0.462 0.000 1.151 296 R HN 0.281 nan 8.270 nan 0.000 0.450 297 H N 2.388 121.554 119.070 0.160 0.000 2.573 297 H HA 0.212 4.768 4.556 0.000 0.000 0.351 297 H C 0.392 175.712 175.328 -0.012 0.000 1.163 297 H CA -0.793 55.256 56.048 0.000 0.000 1.205 297 H CB 2.001 31.693 29.762 -0.116 0.000 1.605 297 H HN 0.802 nan 8.280 nan 0.000 0.525 298 H N 0.262 119.400 119.070 0.113 0.000 2.586 298 H HA 0.136 4.692 4.556 0.000 0.000 0.273 298 H C -0.034 175.368 175.328 0.124 0.000 0.997 298 H CA -0.327 55.799 56.048 0.130 0.000 1.177 298 H CB 0.431 30.278 29.762 0.143 0.000 1.471 298 H HN 0.593 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.093 119.070 0.038 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.077 56.048 0.048 0.000 1.023 299 H CB 0.000 29.827 29.762 0.108 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496