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 1yci_1_A DATA FIRST_RESID 14 DATA SEQUENCE GEPREEAGAL GPAWDESQLR SYSFPTRPIP RLSQSDPRAE ELIENEEPVV DATA SEQUENCE LTDTNLVYPA LKWDLEYLQE NIGNGDFSVY SASTHKFLYY DEKKMANFQN DATA SEQUENCE FKPRSNREEM KFHEFVEKLQ DIQQRGGEER LYLQQTLNDT VGRKIVMDFL DATA SEQUENCE GFNWNWINKQ QGKRGWGQLT SNLLLIGMEG NVTPAHYDEQ QNFFAQIKGY DATA SEQUENCE KRCILFPPDQ FECLYPYPVH HPCDRQSQVD FDNPDYERFP NFQNVVGYET DATA SEQUENCE VVGPGDVLYI PMYWWHHIES LLNGGITITV NFWYKGAPTP KRIEYPLKAH DATA SEQUENCE QKVAIMRNIE KMLGEALGNP QEVGPLLNTM IKGRYN 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 14 G C 0.000 174.987 174.900 0.146 0.000 0.946 14 G CA 0.000 45.181 45.100 0.134 0.000 0.502 15 E N -0.141 120.090 120.200 0.051 0.000 2.343 15 E HA 0.685 5.035 4.350 0.001 0.000 0.269 15 E C -2.406 174.075 176.600 -0.200 0.000 1.047 15 E CA -1.508 54.857 56.400 -0.059 0.000 0.874 15 E CB -0.153 29.503 29.700 -0.073 0.000 1.033 15 E HN 0.499 nan 8.360 nan 0.000 0.409 16 P HA 0.031 nan 4.420 nan 0.000 0.258 16 P C -0.347 176.640 177.300 -0.522 0.000 1.172 16 P CA 0.207 62.649 63.100 -1.097 0.000 0.762 16 P CB 0.314 31.267 31.700 -1.244 0.000 0.764 17 R N 2.454 122.766 120.500 -0.314 0.000 2.738 17 R HA 0.164 4.505 4.340 0.001 0.000 0.268 17 R C 0.500 176.709 176.300 -0.151 0.000 1.062 17 R CA -0.223 55.809 56.100 -0.114 0.000 1.158 17 R CB 0.415 30.746 30.300 0.051 0.000 1.046 17 R HN 0.444 nan 8.270 nan 0.000 0.493 18 E N 2.115 122.266 120.200 -0.083 0.000 2.197 18 E HA 0.103 4.454 4.350 0.001 0.000 0.281 18 E C -0.495 176.091 176.600 -0.023 0.000 0.995 18 E CA -0.279 56.079 56.400 -0.070 0.000 0.808 18 E CB 1.403 31.068 29.700 -0.059 0.000 1.093 18 E HN 0.403 nan 8.360 nan 0.000 0.394 19 E N 0.913 121.104 120.200 -0.014 0.000 2.331 19 E HA 0.368 4.718 4.350 0.001 0.000 0.272 19 E C -0.174 176.432 176.600 0.010 0.000 1.036 19 E CA -0.485 55.927 56.400 0.020 0.000 0.864 19 E CB 1.275 30.998 29.700 0.038 0.000 1.035 19 E HN 0.524 nan 8.360 nan 0.000 0.408 20 A N 1.551 124.381 122.820 0.016 0.000 2.475 20 A HA 0.355 4.675 4.320 0.001 0.000 0.239 20 A C 1.223 178.811 177.584 0.006 0.000 1.087 20 A CA 0.588 52.630 52.037 0.008 0.000 0.779 20 A CB -0.353 18.652 19.000 0.008 0.000 1.036 20 A HN 0.864 nan 8.150 nan 0.000 0.506 21 G N -0.871 107.930 108.800 0.002 0.000 2.168 21 G HA2 0.124 4.085 3.960 0.001 0.000 0.257 21 G HA3 0.124 4.085 3.960 0.001 0.000 0.257 21 G C 1.061 175.961 174.900 -0.001 0.000 0.997 21 G CA 1.190 46.291 45.100 0.001 0.000 0.708 21 G HN 2.682 nan 8.290 nan 0.000 0.520 22 A N -2.091 120.726 122.820 -0.005 0.000 2.687 22 A HA -0.186 4.135 4.320 0.001 0.000 0.299 22 A C 1.346 178.925 177.584 -0.009 0.000 1.497 22 A CA 1.665 53.696 52.037 -0.010 0.000 0.751 22 A CB -1.650 17.343 19.000 -0.011 0.000 1.048 22 A HN 1.397 nan 8.150 nan 0.000 0.464 23 L N -0.509 120.712 121.223 -0.003 0.000 2.612 23 L HA 0.417 4.757 4.340 0.001 0.000 0.230 23 L C 1.499 178.363 176.870 -0.009 0.000 1.140 23 L CA 0.667 55.508 54.840 0.001 0.000 0.896 23 L CB -0.522 41.547 42.059 0.017 0.000 1.065 23 L HN 1.556 nan 8.230 nan 0.000 0.447 24 G N 0.715 109.500 108.800 -0.025 0.000 2.757 24 G HA2 -0.169 3.791 3.960 0.001 0.000 0.638 24 G HA3 -0.169 3.791 3.960 0.001 0.000 0.638 24 G C -2.839 172.017 174.900 -0.074 0.000 1.344 24 G CA -0.970 44.102 45.100 -0.047 0.000 0.855 24 G HN 0.014 nan 8.290 nan 0.000 0.537 25 P HA 0.415 nan 4.420 nan 0.000 0.271 25 P C 0.950 178.121 177.300 -0.215 0.000 1.216 25 P CA 0.752 63.723 63.100 -0.214 0.000 0.776 25 P CB 1.168 32.703 31.700 -0.275 0.000 0.881 26 A N 4.313 126.968 122.820 -0.275 0.000 1.933 26 A HA -0.025 4.295 4.320 0.001 0.000 0.218 26 A C 0.808 178.238 177.584 -0.255 0.000 1.175 26 A CA 1.074 52.972 52.037 -0.232 0.000 0.628 26 A CB -0.671 18.247 19.000 -0.137 0.000 0.814 26 A HN 0.787 nan 8.150 nan 0.000 0.444 27 W N -1.914 119.200 121.300 -0.310 0.000 2.895 27 W HA 0.543 5.203 4.660 0.000 0.000 0.377 27 W C -2.018 174.427 176.519 -0.124 0.000 1.191 27 W CA -0.669 56.535 57.345 -0.236 0.000 1.179 27 W CB -0.173 29.111 29.460 -0.293 0.000 1.469 27 W HN 0.278 nan 8.180 nan 0.000 0.577 28 D N -2.482 118.014 120.400 0.160 0.000 2.661 28 D HA 0.417 5.058 4.640 0.001 0.000 0.228 28 D C 0.915 177.355 176.300 0.232 0.000 1.183 28 D CA -0.016 54.006 54.000 0.035 0.000 0.844 28 D CB 1.841 42.628 40.800 -0.022 0.000 1.555 28 D HN 0.531 nan 8.370 nan 0.000 0.453 29 E N 0.862 121.165 120.200 0.171 0.000 2.164 29 E HA -0.326 4.025 4.350 0.001 0.000 0.206 29 E C 1.830 178.509 176.600 0.132 0.000 1.032 29 E CA 2.439 58.955 56.400 0.194 0.000 0.832 29 E CB -1.302 28.461 29.700 0.106 0.000 0.742 29 E HN 0.657 nan 8.360 nan 0.000 0.460 30 S N -0.169 115.583 115.700 0.086 0.000 2.528 30 S HA -0.220 4.250 4.470 0.001 0.000 0.244 30 S C 1.893 176.530 174.600 0.062 0.000 0.982 30 S CA 1.573 59.806 58.200 0.055 0.000 0.953 30 S CB -0.219 63.004 63.200 0.037 0.000 0.754 30 S HN 0.720 nan 8.310 nan 0.000 0.529 31 Q N -0.079 119.782 119.800 0.102 0.000 2.384 31 Q HA 0.366 4.707 4.340 0.001 0.000 0.207 31 Q C -0.090 175.951 176.000 0.069 0.000 0.904 31 Q CA 0.056 55.913 55.803 0.090 0.000 0.933 31 Q CB 0.220 29.034 28.738 0.126 0.000 1.077 31 Q HN 0.571 nan 8.270 nan 0.000 0.522 32 L N 0.958 122.223 121.223 0.072 0.000 2.357 32 L HA 0.395 4.736 4.340 0.001 0.000 0.273 32 L C 0.126 176.994 176.870 -0.003 0.000 1.080 32 L CA -0.730 54.139 54.840 0.049 0.000 0.803 32 L CB 0.960 43.059 42.059 0.066 0.000 1.174 32 L HN -0.080 nan 8.230 nan 0.000 0.443 33 R N 0.447 120.930 120.500 -0.028 0.000 2.531 33 R HA 0.334 4.675 4.340 0.001 0.000 0.273 33 R C -0.353 175.672 176.300 -0.458 0.000 1.070 33 R CA -0.339 55.629 56.100 -0.221 0.000 1.112 33 R CB 1.119 31.297 30.300 -0.204 0.000 1.049 33 R HN 0.732 nan 8.270 nan 0.000 0.508 34 S N 1.439 116.818 115.700 -0.535 0.000 2.462 34 S HA 0.511 4.981 4.470 0.001 0.000 0.294 34 S C -1.045 173.154 174.600 -0.669 0.000 1.144 34 S CA -0.796 57.126 58.200 -0.464 0.000 1.088 34 S CB 0.707 63.779 63.200 -0.214 0.000 1.009 34 S HN 0.378 nan 8.310 nan 0.000 0.484 35 Y N 0.260 120.468 120.300 -0.152 0.000 2.576 35 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 35 Y C 1.524 177.218 175.900 -0.344 0.000 1.018 35 Y CA -1.311 56.629 58.100 -0.267 0.000 1.050 35 Y CB 1.718 39.836 38.460 -0.569 0.000 1.280 35 Y HN 0.750 nan 8.280 nan 0.000 0.474 36 S N 0.161 115.847 115.700 -0.023 0.000 2.481 36 S HA -0.017 4.454 4.470 0.001 0.000 0.231 36 S C 0.202 174.758 174.600 -0.073 0.000 0.996 36 S CA 0.302 58.507 58.200 0.008 0.000 0.942 36 S CB -0.887 62.439 63.200 0.210 0.000 0.768 36 S HN 0.419 nan 8.310 nan 0.000 0.520 37 F N 1.964 121.917 119.950 0.004 0.000 2.403 37 F HA 0.859 5.386 4.527 0.001 0.000 0.326 37 F C -2.475 173.329 175.800 0.006 0.000 1.081 37 F CA -3.289 54.665 58.000 -0.076 0.000 1.041 37 F CB -0.247 38.620 39.000 -0.222 0.000 1.234 37 F HN -0.176 nan 8.300 nan 0.000 0.503 38 P HA 0.428 nan 4.420 nan 0.000 0.282 38 P C -1.194 176.223 177.300 0.194 0.000 1.259 38 P CA -0.342 62.823 63.100 0.108 0.000 0.826 38 P CB 1.876 33.607 31.700 0.052 0.000 1.064 39 T N -1.066 113.548 114.554 0.100 0.000 2.889 39 T HA 0.640 4.990 4.350 0.001 0.000 0.315 39 T C -0.565 174.129 174.700 -0.010 0.000 1.291 39 T CA -1.023 61.118 62.100 0.069 0.000 1.028 39 T CB 1.662 70.616 68.868 0.144 0.000 1.235 39 T HN 0.263 nan 8.240 nan 0.000 0.491 40 R N 1.097 121.539 120.500 -0.097 0.000 2.740 40 R HA 0.656 4.997 4.340 0.001 0.000 0.282 40 R C -3.083 173.204 176.300 -0.021 0.000 0.969 40 R CA -2.849 53.195 56.100 -0.094 0.000 0.918 40 R CB 0.610 30.785 30.300 -0.209 0.000 1.175 40 R HN 0.472 nan 8.270 nan 0.000 0.464 41 P HA 0.143 nan 4.420 nan 0.000 0.267 41 P C -0.140 177.241 177.300 0.134 0.000 1.200 41 P CA 0.145 63.301 63.100 0.092 0.000 0.772 41 P CB 0.495 32.247 31.700 0.087 0.000 0.855 42 I N 4.293 124.952 120.570 0.148 0.000 2.396 42 I HA 0.229 4.399 4.170 0.001 0.000 0.292 42 I C -1.904 174.280 176.117 0.111 0.000 0.999 42 I CA -2.510 58.883 61.300 0.155 0.000 1.310 42 I CB 0.946 39.014 38.000 0.113 0.000 1.404 42 I HN 0.167 nan 8.210 nan 0.000 0.496 43 P HA 0.057 nan 4.420 nan 0.000 0.261 43 P C -0.838 176.503 177.300 0.068 0.000 1.183 43 P CA 0.191 63.338 63.100 0.079 0.000 0.761 43 P CB 0.288 32.031 31.700 0.073 0.000 0.785 44 R N 3.492 124.029 120.500 0.062 0.000 2.239 44 R HA 0.486 4.827 4.340 0.001 0.000 0.332 44 R C -0.200 176.120 176.300 0.034 0.000 0.988 44 R CA -0.416 55.716 56.100 0.053 0.000 0.859 44 R CB 0.396 30.734 30.300 0.063 0.000 1.148 44 R HN 0.479 nan 8.270 nan 0.000 0.482 45 L N 0.016 121.252 121.223 0.021 0.000 2.230 45 L HA 0.575 4.916 4.340 0.001 0.000 0.255 45 L C 0.146 177.002 176.870 -0.023 0.000 1.039 45 L CA -1.146 53.697 54.840 0.005 0.000 0.846 45 L CB 1.707 43.775 42.059 0.014 0.000 1.419 45 L HN 0.369 nan 8.230 nan 0.000 0.435 46 S N -0.291 115.389 115.700 -0.032 0.000 2.585 46 S HA 0.081 4.551 4.470 0.001 0.000 0.277 46 S C 0.644 175.205 174.600 -0.065 0.000 1.241 46 S CA -0.445 57.717 58.200 -0.065 0.000 1.041 46 S CB 1.427 64.591 63.200 -0.060 0.000 0.987 46 S HN 0.716 nan 8.310 nan 0.000 0.512 47 Q N 2.939 122.665 119.800 -0.123 0.000 2.234 47 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 47 Q C 1.477 177.471 176.000 -0.011 0.000 0.980 47 Q CA 2.453 58.200 55.803 -0.094 0.000 0.869 47 Q CB -0.682 27.867 28.738 -0.316 0.000 0.912 47 Q HN 0.840 nan 8.270 nan 0.000 0.436 48 S N -0.478 115.198 115.700 -0.041 0.000 2.593 48 S HA 0.023 4.494 4.470 0.001 0.000 0.217 48 S C 0.428 175.020 174.600 -0.013 0.000 0.966 48 S CA -0.087 58.101 58.200 -0.020 0.000 0.914 48 S CB 0.086 63.264 63.200 -0.037 0.000 0.776 48 S HN 0.262 nan 8.310 nan 0.000 0.523 49 D N 2.996 123.389 120.400 -0.013 0.000 2.343 49 D HA 0.258 4.899 4.640 0.001 0.000 0.255 49 D C -1.747 174.553 176.300 0.000 0.000 1.187 49 D CA -2.090 51.906 54.000 -0.007 0.000 0.875 49 D CB 1.603 42.400 40.800 -0.005 0.000 1.136 49 D HN 0.004 nan 8.370 nan 0.000 0.469 50 P HA -0.137 nan 4.420 nan 0.000 0.216 50 P C 1.336 178.637 177.300 0.001 0.000 1.150 50 P CA 0.926 64.024 63.100 -0.003 0.000 0.837 50 P CB 0.183 31.881 31.700 -0.004 0.000 0.786 51 R N -0.140 120.365 120.500 0.007 0.000 2.120 51 R HA -0.099 4.242 4.340 0.001 0.000 0.234 51 R C 1.940 178.251 176.300 0.017 0.000 1.123 51 R CA 1.537 57.646 56.100 0.015 0.000 0.975 51 R CB -0.645 29.667 30.300 0.020 0.000 0.866 51 R HN 0.091 nan 8.270 nan 0.000 0.446 52 A N 0.470 123.300 122.820 0.017 0.000 1.929 52 A HA -0.126 4.194 4.320 0.001 0.000 0.216 52 A C 1.891 179.481 177.584 0.010 0.000 1.176 52 A CA 1.296 53.348 52.037 0.024 0.000 0.628 52 A CB -0.289 18.729 19.000 0.031 0.000 0.816 52 A HN 0.364 nan 8.150 nan 0.000 0.444 53 E N 0.030 120.229 120.200 -0.002 0.000 2.268 53 E HA -0.156 4.195 4.350 0.001 0.000 0.195 53 E C 1.863 178.439 176.600 -0.041 0.000 0.995 53 E CA 1.266 57.647 56.400 -0.032 0.000 0.836 53 E CB -0.104 29.575 29.700 -0.035 0.000 0.763 53 E HN 0.775 nan 8.360 nan 0.000 0.491 54 E N -0.271 119.920 120.200 -0.015 0.000 2.060 54 E HA -0.114 4.237 4.350 0.001 0.000 0.189 54 E C 1.942 178.545 176.600 0.006 0.000 0.974 54 E CA 0.565 56.962 56.400 -0.004 0.000 0.808 54 E CB -0.099 29.606 29.700 0.009 0.000 0.768 54 E HN 0.289 nan 8.360 nan 0.000 0.453 55 L N 0.964 122.196 121.223 0.014 0.000 2.079 55 L HA -0.187 4.153 4.340 0.001 0.000 0.210 55 L C 2.580 179.468 176.870 0.029 0.000 1.081 55 L CA 0.984 55.841 54.840 0.029 0.000 0.752 55 L CB -0.362 41.720 42.059 0.038 0.000 0.896 55 L HN 0.270 nan 8.230 nan 0.000 0.433 56 I N -0.430 120.116 120.570 -0.040 0.000 2.252 56 I HA -0.233 3.937 4.170 0.001 0.000 0.245 56 I C 2.518 178.595 176.117 -0.067 0.000 1.102 56 I CA 0.932 62.127 61.300 -0.175 0.000 1.385 56 I CB -0.233 37.557 38.000 -0.350 0.000 1.064 56 I HN 0.216 nan 8.210 nan 0.000 0.414 57 E N 1.456 121.622 120.200 -0.056 0.000 2.265 57 E HA -0.165 4.186 4.350 0.001 0.000 0.196 57 E C 1.037 177.660 176.600 0.038 0.000 0.996 57 E CA 1.081 57.467 56.400 -0.023 0.000 0.832 57 E CB -0.093 29.586 29.700 -0.035 0.000 0.756 57 E HN 0.387 nan 8.360 nan 0.000 0.491 58 N N 0.930 119.663 118.700 0.055 0.000 2.275 58 N HA 0.043 4.783 4.740 0.001 0.000 0.236 58 N C -0.836 174.739 175.510 0.109 0.000 1.154 58 N CA 0.082 53.181 53.050 0.081 0.000 0.866 58 N CB 0.555 39.086 38.487 0.074 0.000 1.093 58 N HN 0.172 nan 8.380 nan 0.000 0.515 59 E N 0.993 121.277 120.200 0.139 0.000 2.228 59 E HA -0.218 4.132 4.350 0.001 0.000 0.213 59 E C -0.909 175.668 176.600 -0.038 0.000 1.282 59 E CA 0.847 57.334 56.400 0.145 0.000 0.707 59 E CB -0.976 28.786 29.700 0.104 0.000 1.150 59 E HN 0.462 nan 8.360 nan 0.000 0.362 60 E N 0.452 120.617 120.200 -0.059 0.000 2.248 60 E HA 0.310 4.661 4.350 0.001 0.000 0.267 60 E C -2.345 174.044 176.600 -0.352 0.000 0.877 60 E CA -2.271 53.926 56.400 -0.339 0.000 0.759 60 E CB 1.934 31.582 29.700 -0.087 0.000 1.182 60 E HN -0.010 nan 8.360 nan 0.000 0.418 61 P HA 0.025 nan 4.420 nan 0.000 0.268 61 P C -0.643 176.591 177.300 -0.110 0.000 1.208 61 P CA -0.025 62.802 63.100 -0.455 0.000 0.777 61 P CB 1.094 32.427 31.700 -0.611 0.000 0.875 62 V N 2.007 121.934 119.914 0.022 0.000 3.108 62 V HA 0.229 4.349 4.120 0.001 0.000 0.287 62 V C -1.503 174.653 176.094 0.103 0.000 1.436 62 V CA -0.715 61.628 62.300 0.072 0.000 1.001 62 V CB 2.413 34.294 31.823 0.095 0.000 1.141 62 V HN 0.217 nan 8.190 nan 0.000 0.443 63 V N 6.818 126.779 119.914 0.079 0.000 2.347 63 V HA 0.517 4.638 4.120 0.001 0.000 0.280 63 V C -0.053 176.069 176.094 0.046 0.000 1.021 63 V CA -0.474 61.872 62.300 0.077 0.000 0.847 63 V CB 1.329 33.192 31.823 0.067 0.000 0.990 63 V HN 0.701 nan 8.190 nan 0.000 0.444 64 L N 4.694 125.931 121.223 0.023 0.000 2.292 64 L HA 0.421 4.762 4.340 0.001 0.000 0.284 64 L C 1.313 178.114 176.870 -0.115 0.000 1.065 64 L CA -0.185 54.616 54.840 -0.066 0.000 0.806 64 L CB 1.637 43.612 42.059 -0.140 0.000 1.175 64 L HN 0.822 nan 8.230 nan 0.000 0.431 65 T N -3.706 110.779 114.554 -0.116 0.000 3.069 65 T HA 0.065 4.415 4.350 0.001 0.000 0.252 65 T C 0.360 174.963 174.700 -0.162 0.000 1.053 65 T CA -0.046 61.989 62.100 -0.110 0.000 0.964 65 T CB -0.079 68.757 68.868 -0.053 0.000 1.005 65 T HN 0.673 nan 8.240 nan 0.000 0.532 66 D N 1.034 121.294 120.400 -0.232 0.000 2.940 66 D HA 0.082 4.722 4.640 0.001 0.000 0.366 66 D C 1.159 177.217 176.300 -0.403 0.000 1.446 66 D CA -0.045 53.798 54.000 -0.262 0.000 0.780 66 D CB -0.127 40.555 40.800 -0.196 0.000 1.206 66 D HN 0.348 nan 8.370 nan 0.000 0.454 67 T N -3.211 111.011 114.554 -0.554 0.000 2.978 67 T HA -0.042 4.308 4.350 0.001 0.000 0.262 67 T C 0.970 175.282 174.700 -0.647 0.000 1.063 67 T CA 0.281 61.853 62.100 -0.879 0.000 1.140 67 T CB -0.312 67.742 68.868 -1.358 0.000 0.886 67 T HN 0.147 nan 8.240 nan 0.000 0.470 68 N N 0.385 118.805 118.700 -0.467 0.000 2.776 68 N HA -0.126 4.614 4.740 0.001 0.000 0.249 68 N C 0.487 175.782 175.510 -0.358 0.000 1.111 68 N CA 0.717 53.565 53.050 -0.338 0.000 0.711 68 N CB -1.489 36.800 38.487 -0.329 0.000 1.065 68 N HN 0.355 nan 8.380 nan 0.000 0.556 69 L N 0.957 121.883 121.223 -0.495 0.000 1.994 69 L HA -0.060 4.281 4.340 0.001 0.000 0.208 69 L C 1.766 178.239 176.870 -0.661 0.000 1.071 69 L CA 2.191 56.682 54.840 -0.582 0.000 0.745 69 L CB -0.139 41.499 42.059 -0.702 0.000 0.892 69 L HN 0.260 nan 8.230 nan 0.000 0.431 70 V N -3.364 116.158 119.914 -0.654 0.000 2.894 70 V HA 0.123 4.244 4.120 0.001 0.000 0.373 70 V C 1.493 177.338 176.094 -0.415 0.000 1.286 70 V CA -0.443 61.344 62.300 -0.854 0.000 1.331 70 V CB -1.431 29.850 31.823 -0.904 0.000 1.415 70 V HN 0.445 nan 8.190 nan 0.000 0.585 71 Y N 3.134 123.238 120.300 -0.327 0.000 2.081 71 Y HA -0.061 4.488 4.550 -0.002 0.000 0.280 71 Y C -0.527 175.272 175.900 -0.167 0.000 1.163 71 Y CA 2.332 60.301 58.100 -0.219 0.000 1.135 71 Y CB -1.415 36.950 38.460 -0.158 0.000 0.970 71 Y HN 0.405 nan 8.280 nan 0.000 0.498 72 P HA -0.093 nan 4.420 nan 0.000 0.222 72 P C 1.013 178.101 177.300 -0.355 0.000 1.147 72 P CA 2.124 65.076 63.100 -0.246 0.000 0.790 72 P CB -0.237 31.516 31.700 0.088 0.000 0.780 73 A N -1.128 121.354 122.820 -0.563 0.000 2.178 73 A HA 0.046 4.367 4.320 0.001 0.000 0.211 73 A C 1.869 178.865 177.584 -0.980 0.000 1.157 73 A CA 0.337 51.493 52.037 -1.468 0.000 0.780 73 A CB -1.270 16.678 19.000 -1.753 0.000 0.828 73 A HN 0.113 nan 8.150 nan 0.000 0.476 74 L N -0.065 120.811 121.223 -0.579 0.000 2.353 74 L HA -0.169 4.171 4.340 0.001 0.000 0.220 74 L C 2.274 178.986 176.870 -0.264 0.000 1.133 74 L CA 1.600 56.219 54.840 -0.369 0.000 0.798 74 L CB -0.205 41.674 42.059 -0.300 0.000 0.922 74 L HN 0.571 nan 8.230 nan 0.000 0.445 75 K N -1.946 118.278 120.400 -0.292 0.000 2.404 75 K HA -0.025 4.295 4.320 0.001 0.000 0.194 75 K C -0.097 176.465 176.600 -0.064 0.000 1.023 75 K CA -0.439 55.732 56.287 -0.193 0.000 1.094 75 K CB 0.010 32.345 32.500 -0.275 0.000 0.841 75 K HN -0.037 nan 8.250 nan 0.000 0.523 76 W N 3.704 124.874 121.300 -0.216 0.000 2.137 76 W HA 0.141 4.801 4.660 0.000 0.000 0.344 76 W C 0.336 176.852 176.519 -0.005 0.000 1.286 76 W CA -0.428 56.868 57.345 -0.082 0.000 1.240 76 W CB 0.284 29.767 29.460 0.038 0.000 1.141 76 W HN 0.337 nan 8.180 nan 0.000 0.579 77 D N -0.981 119.596 120.400 0.295 0.000 2.742 77 D HA 0.043 4.684 4.640 0.001 0.000 0.262 77 D C 0.377 176.785 176.300 0.181 0.000 1.240 77 D CA -0.740 53.379 54.000 0.198 0.000 0.752 77 D CB 0.335 41.215 40.800 0.134 0.000 1.290 77 D HN 0.244 nan 8.370 nan 0.000 0.420 78 L N 0.031 121.354 121.223 0.167 0.000 2.021 78 L HA -0.218 4.122 4.340 0.001 0.000 0.215 78 L C 2.510 179.454 176.870 0.124 0.000 1.074 78 L CA 2.196 57.153 54.840 0.194 0.000 0.760 78 L CB -0.426 41.704 42.059 0.119 0.000 0.889 78 L HN 0.643 nan 8.230 nan 0.000 0.433 79 E N -0.223 120.031 120.200 0.090 0.000 2.005 79 E HA -0.311 4.039 4.350 0.001 0.000 0.198 79 E C 2.274 178.886 176.600 0.020 0.000 1.010 79 E CA 1.814 58.247 56.400 0.055 0.000 0.825 79 E CB -0.394 29.347 29.700 0.068 0.000 0.769 79 E HN 0.412 nan 8.360 nan 0.000 0.456 80 Y N 1.242 121.507 120.300 -0.059 0.000 2.151 80 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 80 Y C 2.063 177.819 175.900 -0.240 0.000 1.166 80 Y CA 1.885 59.923 58.100 -0.103 0.000 1.163 80 Y CB -0.247 38.187 38.460 -0.044 0.000 0.974 80 Y HN 0.098 nan 8.280 nan 0.000 0.511 81 L N 0.021 121.118 121.223 -0.210 0.000 1.976 81 L HA -0.283 4.057 4.340 0.001 0.000 0.209 81 L C 2.720 179.084 176.870 -0.843 0.000 1.071 81 L CA 2.025 56.497 54.840 -0.614 0.000 0.746 81 L CB -0.862 40.840 42.059 -0.595 0.000 0.890 81 L HN 0.307 nan 8.230 nan 0.000 0.432 82 Q N 0.264 119.665 119.800 -0.665 0.000 2.197 82 Q HA -0.310 4.030 4.340 0.001 0.000 0.207 82 Q C 1.971 177.787 176.000 -0.307 0.000 0.984 82 Q CA 2.219 57.761 55.803 -0.434 0.000 0.869 82 Q CB 0.011 28.759 28.738 0.017 0.000 0.906 82 Q HN 0.438 nan 8.270 nan 0.000 0.426 83 E N -0.227 119.781 120.200 -0.319 0.000 2.112 83 E HA -0.089 4.261 4.350 0.001 0.000 0.190 83 E C 1.104 177.505 176.600 -0.332 0.000 0.979 83 E CA 1.444 57.678 56.400 -0.276 0.000 0.814 83 E CB 0.274 29.820 29.700 -0.257 0.000 0.762 83 E HN 0.471 nan 8.360 nan 0.000 0.460 84 N N -0.264 118.138 118.700 -0.496 0.000 2.227 84 N HA -0.007 4.733 4.740 0.001 0.000 0.196 84 N C 1.015 176.301 175.510 -0.373 0.000 1.142 84 N CA 0.044 52.826 53.050 -0.447 0.000 0.887 84 N CB 0.388 38.490 38.487 -0.640 0.000 1.022 84 N HN 0.146 nan 8.380 nan 0.000 0.500 85 I N 1.920 122.218 120.570 -0.454 0.000 3.294 85 I HA -0.057 4.114 4.170 0.001 0.000 0.287 85 I C 1.105 177.168 176.117 -0.091 0.000 1.328 85 I CA 0.389 61.479 61.300 -0.350 0.000 1.375 85 I CB -1.067 36.544 38.000 -0.648 0.000 1.045 85 I HN 0.267 nan 8.210 nan 0.000 0.522 86 G N 1.033 109.770 108.800 -0.104 0.000 2.593 86 G HA2 -0.331 3.629 3.960 0.001 0.000 0.237 86 G HA3 -0.331 3.629 3.960 0.001 0.000 0.237 86 G C 0.046 174.985 174.900 0.065 0.000 1.312 86 G CA 0.094 45.180 45.100 -0.023 0.000 0.896 86 G HN 0.508 nan 8.290 nan 0.000 0.574 87 N N 1.158 119.908 118.700 0.084 0.000 2.725 87 N HA 0.503 5.243 4.740 0.001 0.000 0.248 87 N C 0.214 175.793 175.510 0.115 0.000 1.402 87 N CA 0.695 53.831 53.050 0.143 0.000 0.766 87 N CB 0.378 38.915 38.487 0.082 0.000 1.223 87 N HN 1.190 nan 8.380 nan 0.000 0.515 88 G N 0.396 109.285 108.800 0.149 0.000 3.140 88 G HA2 0.359 4.320 3.960 0.001 0.000 0.271 88 G HA3 0.359 4.320 3.960 0.001 0.000 0.271 88 G C -1.237 173.622 174.900 -0.068 0.000 1.370 88 G CA -0.283 44.779 45.100 -0.063 0.000 1.014 88 G HN 0.271 nan 8.290 nan 0.000 0.541 89 D N -0.294 119.967 120.400 -0.231 0.000 2.232 89 D HA 0.564 5.204 4.640 0.001 0.000 0.242 89 D C -1.011 175.080 176.300 -0.348 0.000 1.093 89 D CA 0.184 54.101 54.000 -0.137 0.000 0.845 89 D CB 1.079 41.821 40.800 -0.096 0.000 1.124 89 D HN 0.031 nan 8.370 nan 0.000 0.467 90 F N 0.730 120.645 119.950 -0.057 0.000 2.482 90 F HA 0.339 4.866 4.527 0.001 0.000 0.331 90 F C 0.671 176.379 175.800 -0.155 0.000 1.115 90 F CA -0.998 56.944 58.000 -0.097 0.000 0.955 90 F CB 1.463 40.385 39.000 -0.130 0.000 1.136 90 F HN 0.028 nan 8.300 nan 0.000 0.452 91 S N 2.243 117.937 115.700 -0.009 0.000 2.510 91 S HA 0.467 4.938 4.470 0.001 0.000 0.279 91 S C -0.316 174.173 174.600 -0.186 0.000 1.284 91 S CA -0.586 57.532 58.200 -0.137 0.000 1.059 91 S CB 0.727 63.851 63.200 -0.127 0.000 0.901 91 S HN 0.355 nan 8.310 nan 0.000 0.491 92 V N 4.583 124.333 119.914 -0.274 0.000 2.443 92 V HA 0.330 4.450 4.120 0.001 0.000 0.293 92 V C -1.078 174.911 176.094 -0.176 0.000 1.021 92 V CA -0.787 61.400 62.300 -0.189 0.000 0.848 92 V CB 0.612 32.347 31.823 -0.146 0.000 0.998 92 V HN 0.796 nan 8.190 nan 0.000 0.424 93 Y N 2.477 122.860 120.300 0.138 0.000 2.310 93 Y HA 0.569 5.120 4.550 0.000 0.000 0.326 93 Y C 1.038 177.192 175.900 0.424 0.000 1.151 93 Y CA -0.129 58.134 58.100 0.270 0.000 1.195 93 Y CB 1.725 40.379 38.460 0.324 0.000 1.210 93 Y HN 0.719 nan 8.280 nan 0.000 0.483 94 S N 1.203 117.160 115.700 0.428 0.000 2.664 94 S HA 0.975 5.446 4.470 0.001 0.000 0.304 94 S C -0.846 173.762 174.600 0.013 0.000 1.099 94 S CA -0.681 57.676 58.200 0.261 0.000 1.003 94 S CB 2.084 65.365 63.200 0.136 0.000 1.092 94 S HN 0.982 nan 8.310 nan 0.000 0.525 95 A N 0.583 123.297 122.820 -0.176 0.000 2.565 95 A HA 0.627 4.947 4.320 0.001 0.000 0.298 95 A C 0.330 177.793 177.584 -0.202 0.000 1.062 95 A CA -0.256 51.551 52.037 -0.384 0.000 0.723 95 A CB 0.633 18.971 19.000 -1.104 0.000 1.282 95 A HN 1.349 nan 8.150 nan 0.000 0.400 96 S N 0.310 115.926 115.700 -0.139 0.000 2.527 96 S HA 0.219 4.690 4.470 0.001 0.000 0.222 96 S C 0.914 175.485 174.600 -0.049 0.000 0.985 96 S CA 1.176 59.337 58.200 -0.065 0.000 0.921 96 S CB -0.074 63.099 63.200 -0.046 0.000 0.772 96 S HN 1.404 nan 8.310 nan 0.000 0.529 97 T N 0.773 115.263 114.554 -0.107 0.000 2.888 97 T HA 0.329 4.680 4.350 0.001 0.000 0.288 97 T C 0.998 175.661 174.700 -0.062 0.000 1.063 97 T CA -0.537 61.529 62.100 -0.058 0.000 1.010 97 T CB 1.048 69.839 68.868 -0.128 0.000 1.214 97 T HN 0.374 nan 8.240 nan 0.000 0.533 98 H N 0.554 119.663 119.070 0.065 0.000 2.524 98 H HA 0.250 4.807 4.556 0.001 0.000 0.282 98 H C 0.195 175.664 175.328 0.236 0.000 1.016 98 H CA 0.299 56.445 56.048 0.164 0.000 1.270 98 H CB 0.012 29.884 29.762 0.183 0.000 1.394 98 H HN 0.261 nan 8.280 nan 0.000 0.568 99 K N 0.972 121.201 120.400 -0.285 0.000 2.276 99 K HA 0.187 4.508 4.320 0.001 0.000 0.285 99 K C -1.184 175.414 176.600 -0.004 0.000 1.062 99 K CA -0.540 55.713 56.287 -0.056 0.000 0.918 99 K CB 0.732 33.141 32.500 -0.151 0.000 1.055 99 K HN -0.038 nan 8.250 nan 0.000 0.477 100 F N 3.152 123.131 119.950 0.048 0.000 2.405 100 F HA 0.174 4.701 4.527 0.001 0.000 0.355 100 F C 0.278 176.105 175.800 0.046 0.000 1.121 100 F CA -0.937 57.101 58.000 0.062 0.000 1.112 100 F CB 0.738 39.770 39.000 0.054 0.000 1.126 100 F HN 0.295 nan 8.300 nan 0.000 0.481 101 L N 6.849 128.190 121.223 0.197 0.000 2.363 101 L HA 0.206 4.546 4.340 0.001 0.000 0.286 101 L C -1.019 176.027 176.870 0.292 0.000 1.106 101 L CA -0.397 54.565 54.840 0.202 0.000 0.859 101 L CB -0.583 41.577 42.059 0.168 0.000 1.223 101 L HN 0.490 nan 8.230 nan 0.000 0.446 102 Y N 6.813 127.135 120.300 0.038 0.000 2.486 102 Y HA 0.419 4.970 4.550 0.001 0.000 0.348 102 Y C -1.088 174.820 175.900 0.014 0.000 1.000 102 Y CA -0.634 57.411 58.100 -0.092 0.000 1.253 102 Y CB -0.059 38.232 38.460 -0.281 0.000 1.140 102 Y HN 0.594 nan 8.280 nan 0.000 0.526 103 Y N 2.891 122.866 120.300 -0.541 0.000 2.485 103 Y HA 0.502 5.052 4.550 0.001 0.000 0.345 103 Y C -0.876 174.698 175.900 -0.544 0.000 0.998 103 Y CA -2.075 55.761 58.100 -0.440 0.000 1.059 103 Y CB 0.983 39.484 38.460 0.069 0.000 1.234 103 Y HN 0.492 nan 8.280 nan 0.000 0.461 104 D N 2.927 123.082 120.400 -0.409 0.000 2.313 104 D HA 0.105 4.745 4.640 0.001 0.000 0.239 104 D C 0.336 176.587 176.300 -0.081 0.000 1.142 104 D CA 0.002 53.817 54.000 -0.308 0.000 0.847 104 D CB 1.066 41.735 40.800 -0.220 0.000 1.082 104 D HN 0.901 nan 8.370 nan 0.000 0.480 105 E N 2.514 122.667 120.200 -0.079 0.000 2.268 105 E HA -0.144 4.206 4.350 0.001 0.000 0.195 105 E C 1.542 178.165 176.600 0.039 0.000 0.995 105 E CA 0.667 57.093 56.400 0.043 0.000 0.836 105 E CB -0.005 29.703 29.700 0.013 0.000 0.763 105 E HN 0.481 nan 8.360 nan 0.000 0.491 106 K N 1.872 122.274 120.400 0.003 0.000 2.551 106 K HA 0.005 4.326 4.320 0.001 0.000 0.192 106 K C 1.464 178.082 176.600 0.031 0.000 1.027 106 K CA 0.583 56.879 56.287 0.015 0.000 1.059 106 K CB -0.328 32.174 32.500 0.003 0.000 0.831 106 K HN 0.026 nan 8.250 nan 0.000 0.508 107 K N -1.127 119.294 120.400 0.034 0.000 2.477 107 K HA 0.336 4.656 4.320 0.001 0.000 0.208 107 K C 1.446 178.098 176.600 0.086 0.000 1.117 107 K CA -0.053 56.266 56.287 0.053 0.000 1.039 107 K CB 0.452 32.948 32.500 -0.007 0.000 0.937 107 K HN 0.209 nan 8.250 nan 0.000 0.570 108 M N 0.558 120.225 119.600 0.110 0.000 2.446 108 M HA -0.083 4.398 4.480 0.001 0.000 0.263 108 M C 2.138 178.528 176.300 0.150 0.000 1.066 108 M CA 1.083 56.486 55.300 0.173 0.000 1.087 108 M CB -0.318 32.393 32.600 0.186 0.000 1.406 108 M HN 0.198 nan 8.290 nan 0.000 0.459 109 A N 1.646 124.534 122.820 0.113 0.000 1.845 109 A HA -0.186 4.134 4.320 0.001 0.000 0.215 109 A C 1.870 179.507 177.584 0.088 0.000 1.195 109 A CA 1.866 53.953 52.037 0.083 0.000 0.616 109 A CB -0.754 18.283 19.000 0.062 0.000 0.832 109 A HN 0.471 nan 8.150 nan 0.000 0.443 110 N N -0.068 118.706 118.700 0.124 0.000 2.018 110 N HA -0.145 4.596 4.740 0.001 0.000 0.196 110 N C -0.064 175.438 175.510 -0.014 0.000 1.043 110 N CA 1.184 54.274 53.050 0.068 0.000 0.856 110 N CB -0.671 37.944 38.487 0.215 0.000 1.042 110 N HN 0.420 nan 8.380 nan 0.000 0.423 111 F N 1.646 121.576 119.950 -0.032 0.000 2.467 111 F HA 0.260 4.788 4.527 0.001 0.000 0.349 111 F C 1.697 177.525 175.800 0.046 0.000 1.182 111 F CA -0.544 57.444 58.000 -0.020 0.000 1.279 111 F CB 0.192 39.099 39.000 -0.156 0.000 1.626 111 F HN 0.032 nan 8.300 nan 0.000 0.596 112 Q N 1.302 121.185 119.800 0.138 0.000 2.364 112 Q HA -0.144 4.196 4.340 0.001 0.000 0.207 112 Q C 1.388 177.455 176.000 0.111 0.000 0.970 112 Q CA 0.961 56.824 55.803 0.101 0.000 0.888 112 Q CB -0.073 28.690 28.738 0.041 0.000 0.951 112 Q HN 0.634 nan 8.270 nan 0.000 0.469 113 N N -0.446 118.345 118.700 0.152 0.000 2.515 113 N HA -0.033 4.707 4.740 0.001 0.000 0.191 113 N C -0.803 174.844 175.510 0.228 0.000 1.182 113 N CA -0.318 52.824 53.050 0.153 0.000 0.879 113 N CB 0.246 38.824 38.487 0.151 0.000 0.984 113 N HN 0.061 nan 8.380 nan 0.000 0.453 114 F N 1.719 121.707 119.950 0.063 0.000 2.415 114 F HA 0.447 4.974 4.527 0.001 0.000 0.348 114 F C -0.216 175.556 175.800 -0.047 0.000 1.119 114 F CA -0.795 57.216 58.000 0.017 0.000 1.069 114 F CB 0.552 39.527 39.000 -0.041 0.000 1.124 114 F HN -0.316 nan 8.300 nan 0.000 0.472 115 K N 6.537 126.539 120.400 -0.663 0.000 2.450 115 K HA 0.637 4.957 4.320 0.001 0.000 0.257 115 K C -3.001 172.980 176.600 -1.031 0.000 0.953 115 K CA -1.918 53.938 56.287 -0.719 0.000 0.844 115 K CB 0.308 32.617 32.500 -0.318 0.000 1.103 115 K HN 0.536 nan 8.250 nan 0.000 0.429 116 P HA 0.162 nan 4.420 nan 0.000 0.264 116 P C 0.652 177.620 177.300 -0.553 0.000 1.183 116 P CA 0.086 62.507 63.100 -1.132 0.000 0.763 116 P CB 1.032 31.878 31.700 -1.424 0.000 0.807 117 R N 0.426 120.720 120.500 -0.343 0.000 2.507 117 R HA 0.407 4.747 4.340 0.001 0.000 0.298 117 R C 0.432 176.683 176.300 -0.080 0.000 0.999 117 R CA 0.088 56.095 56.100 -0.155 0.000 1.082 117 R CB -0.491 29.766 30.300 -0.072 0.000 1.246 117 R HN 0.500 nan 8.270 nan 0.000 0.553 118 S N -0.971 114.709 115.700 -0.034 0.000 2.546 118 S HA 0.589 5.059 4.470 0.001 0.000 0.272 118 S C -0.835 173.930 174.600 0.275 0.000 1.140 118 S CA -0.161 58.139 58.200 0.165 0.000 0.920 118 S CB 1.486 64.897 63.200 0.353 0.000 1.083 118 S HN 0.813 nan 8.310 nan 0.000 0.476 119 N N 1.846 120.670 118.700 0.206 0.000 2.417 119 N HA 0.615 5.356 4.740 0.001 0.000 0.274 119 N C -0.397 175.185 175.510 0.121 0.000 0.987 119 N CA -0.793 52.358 53.050 0.169 0.000 0.912 119 N CB 1.080 39.608 38.487 0.068 0.000 1.177 119 N HN 0.670 nan 8.380 nan 0.000 0.490 120 R N 0.552 121.077 120.500 0.042 0.000 2.528 120 R HA 0.552 4.892 4.340 0.001 0.000 0.271 120 R C -0.737 175.459 176.300 -0.173 0.000 1.056 120 R CA -0.138 55.800 56.100 -0.271 0.000 1.117 120 R CB 0.702 30.742 30.300 -0.434 0.000 1.085 120 R HN 0.760 nan 8.270 nan 0.000 0.530 121 E N 1.547 121.611 120.200 -0.226 0.000 2.481 121 E HA 0.087 4.437 4.350 0.001 0.000 0.301 121 E C -1.427 175.102 176.600 -0.119 0.000 0.948 121 E CA -0.622 55.705 56.400 -0.121 0.000 0.804 121 E CB 1.201 30.864 29.700 -0.061 0.000 1.265 121 E HN 0.534 nan 8.360 nan 0.000 0.406 122 E N 4.003 124.153 120.200 -0.083 0.000 2.343 122 E HA 0.440 4.790 4.350 0.001 0.000 0.269 122 E C 0.163 176.752 176.600 -0.018 0.000 1.047 122 E CA 0.057 56.424 56.400 -0.055 0.000 0.874 122 E CB 1.215 30.886 29.700 -0.049 0.000 1.033 122 E HN 0.587 nan 8.360 nan 0.000 0.409 123 M N -0.794 118.821 119.600 0.025 0.000 2.790 123 M HA 0.438 4.918 4.480 0.001 0.000 0.272 123 M C -1.159 175.223 176.300 0.137 0.000 1.168 123 M CA -1.183 54.141 55.300 0.039 0.000 0.829 123 M CB 1.592 34.188 32.600 -0.006 0.000 1.675 123 M HN -0.138 nan 8.290 nan 0.000 0.505 124 K N 0.760 121.211 120.400 0.086 0.000 2.202 124 K HA 0.302 4.623 4.320 0.001 0.000 0.264 124 K C 0.250 176.888 176.600 0.063 0.000 1.010 124 K CA -0.203 56.198 56.287 0.189 0.000 0.940 124 K CB 0.755 33.374 32.500 0.198 0.000 0.983 124 K HN 0.747 nan 8.250 nan 0.000 0.475 125 F N 2.132 122.064 119.950 -0.030 0.000 2.065 125 F HA -0.319 4.209 4.527 0.001 0.000 0.298 125 F C 2.589 178.347 175.800 -0.069 0.000 1.112 125 F CA 2.491 60.354 58.000 -0.227 0.000 1.212 125 F CB -0.314 38.451 39.000 -0.393 0.000 0.975 125 F HN 0.871 nan 8.300 nan 0.000 0.476 126 H N -1.038 118.166 119.070 0.223 0.000 2.426 126 H HA -0.170 4.386 4.556 0.000 0.000 0.298 126 H C 1.719 177.076 175.328 0.048 0.000 1.107 126 H CA 1.975 58.097 56.048 0.123 0.000 1.298 126 H CB -0.912 28.899 29.762 0.081 0.000 1.377 126 H HN 0.469 nan 8.280 nan 0.000 0.519 127 E N -0.065 119.707 120.200 -0.713 0.000 2.046 127 E HA -0.118 4.233 4.350 0.001 0.000 0.190 127 E C 1.856 178.346 176.600 -0.184 0.000 0.982 127 E CA 0.922 57.040 56.400 -0.469 0.000 0.800 127 E CB -0.314 29.134 29.700 -0.420 0.000 0.756 127 E HN 0.469 nan 8.360 nan 0.000 0.449 128 F N 2.391 122.146 119.950 -0.325 0.000 2.091 128 F HA -0.254 4.273 4.527 0.000 0.000 0.299 128 F C 2.087 177.734 175.800 -0.255 0.000 1.103 128 F CA 1.246 59.053 58.000 -0.322 0.000 1.228 128 F CB -0.599 38.069 39.000 -0.552 0.000 0.984 128 F HN -0.220 nan 8.300 nan 0.000 0.477 129 V N 0.547 120.145 119.914 -0.526 0.000 2.332 129 V HA -0.307 3.813 4.120 0.001 0.000 0.248 129 V C 2.326 178.240 176.094 -0.300 0.000 1.055 129 V CA 2.328 64.337 62.300 -0.484 0.000 1.038 129 V CB -0.913 30.825 31.823 -0.142 0.000 0.651 129 V HN 0.362 nan 8.190 nan 0.000 0.450 130 E N 0.553 120.647 120.200 -0.177 0.000 2.047 130 E HA -0.175 4.176 4.350 0.001 0.000 0.191 130 E C 2.522 179.052 176.600 -0.117 0.000 0.987 130 E CA 1.695 58.034 56.400 -0.101 0.000 0.799 130 E CB -0.352 29.323 29.700 -0.041 0.000 0.752 130 E HN 0.655 nan 8.360 nan 0.000 0.449 131 K N 0.758 121.080 120.400 -0.129 0.000 2.209 131 K HA -0.112 4.209 4.320 0.001 0.000 0.204 131 K C 1.847 178.379 176.600 -0.113 0.000 1.048 131 K CA 1.383 57.619 56.287 -0.084 0.000 0.940 131 K CB -0.720 31.762 32.500 -0.030 0.000 0.729 131 K HN 0.046 nan 8.250 nan 0.000 0.451 132 L N 0.139 121.218 121.223 -0.240 0.000 2.084 132 L HA 0.056 4.396 4.340 0.001 0.000 0.202 132 L C 3.055 179.832 176.870 -0.156 0.000 1.074 132 L CA 2.489 57.179 54.840 -0.250 0.000 0.757 132 L CB -0.671 41.073 42.059 -0.525 0.000 0.918 132 L HN 0.473 nan 8.230 nan 0.000 0.444 133 Q N -0.760 118.945 119.800 -0.158 0.000 2.291 133 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 133 Q C 1.935 177.900 176.000 -0.058 0.000 0.976 133 Q CA 1.815 57.562 55.803 -0.093 0.000 0.875 133 Q CB -1.194 27.496 28.738 -0.080 0.000 0.927 133 Q HN 0.698 nan 8.270 nan 0.000 0.450 134 D N 0.220 120.585 120.400 -0.059 0.000 2.084 134 D HA -0.090 4.550 4.640 0.001 0.000 0.196 134 D C 1.873 178.160 176.300 -0.022 0.000 0.985 134 D CA 1.321 55.301 54.000 -0.033 0.000 0.826 134 D CB -0.188 40.594 40.800 -0.030 0.000 0.978 134 D HN 0.590 nan 8.370 nan 0.000 0.456 135 I N 0.757 121.314 120.570 -0.022 0.000 2.091 135 I HA -0.335 3.836 4.170 0.001 0.000 0.239 135 I C 2.728 178.843 176.117 -0.003 0.000 1.061 135 I CA 1.302 62.599 61.300 -0.005 0.000 1.317 135 I CB -0.517 37.486 38.000 0.004 0.000 1.031 135 I HN 0.098 nan 8.210 nan 0.000 0.401 136 Q N 0.364 120.157 119.800 -0.012 0.000 2.112 136 Q HA -0.290 4.050 4.340 0.001 0.000 0.206 136 Q C 2.341 178.339 176.000 -0.004 0.000 0.987 136 Q CA 2.165 57.964 55.803 -0.007 0.000 0.858 136 Q CB -0.469 28.259 28.738 -0.016 0.000 0.905 136 Q HN 0.751 nan 8.270 nan 0.000 0.420 137 Q N 1.445 121.239 119.800 -0.010 0.000 2.415 137 Q HA -0.029 4.312 4.340 0.001 0.000 0.206 137 Q C 1.325 177.324 176.000 -0.002 0.000 0.946 137 Q CA 0.963 56.763 55.803 -0.006 0.000 0.951 137 Q CB -0.430 28.302 28.738 -0.010 0.000 1.026 137 Q HN 0.589 nan 8.270 nan 0.000 0.510 138 R N -3.050 117.450 120.500 0.000 0.000 2.566 138 R HA 0.422 4.763 4.340 0.001 0.000 0.388 138 R C 1.026 177.330 176.300 0.007 0.000 0.989 138 R CA 0.212 56.314 56.100 0.003 0.000 1.164 138 R CB -0.570 29.732 30.300 0.003 0.000 1.459 138 R HN 0.522 nan 8.270 nan 0.000 0.553 139 G N 0.876 109.682 108.800 0.009 0.000 2.341 139 G HA2 -0.298 3.663 3.960 0.001 0.000 0.292 139 G HA3 -0.298 3.663 3.960 0.001 0.000 0.292 139 G C 0.418 175.327 174.900 0.016 0.000 1.021 139 G CA 0.230 45.338 45.100 0.013 0.000 0.905 139 G HN 0.672 nan 8.290 nan 0.000 0.508 140 G N -1.459 107.351 108.800 0.017 0.000 2.570 140 G HA2 0.515 4.475 3.960 0.001 0.000 0.276 140 G HA3 0.515 4.475 3.960 0.001 0.000 0.276 140 G C 0.603 175.521 174.900 0.029 0.000 1.346 140 G CA 0.547 45.659 45.100 0.021 0.000 1.034 140 G HN 0.451 nan 8.290 nan 0.000 0.512 141 E N -1.672 118.549 120.200 0.034 0.000 2.568 141 E HA 0.052 4.402 4.350 0.001 0.000 0.220 141 E C 0.708 177.340 176.600 0.053 0.000 0.869 141 E CA -0.246 56.181 56.400 0.044 0.000 1.268 141 E CB 0.322 30.046 29.700 0.039 0.000 1.252 141 E HN 0.588 nan 8.360 nan 0.000 0.606 142 E N 1.109 121.336 120.200 0.046 0.000 2.438 142 E HA 0.024 4.375 4.350 0.001 0.000 0.261 142 E C -0.553 176.099 176.600 0.087 0.000 1.103 142 E CA 0.349 56.780 56.400 0.051 0.000 0.959 142 E CB 0.653 30.380 29.700 0.046 0.000 0.958 142 E HN 0.032 nan 8.360 nan 0.000 0.447 143 R N 2.213 122.781 120.500 0.113 0.000 2.807 143 R HA 0.586 4.926 4.340 0.001 0.000 0.276 143 R C -0.829 175.691 176.300 0.367 0.000 0.979 143 R CA -0.726 55.512 56.100 0.229 0.000 0.928 143 R CB 1.389 31.860 30.300 0.284 0.000 1.191 143 R HN 0.420 nan 8.270 nan 0.000 0.471 144 L N 0.780 122.273 121.223 0.450 0.000 2.277 144 L HA 0.635 4.976 4.340 0.001 0.000 0.254 144 L C -1.522 175.612 176.870 0.439 0.000 1.044 144 L CA -1.127 54.014 54.840 0.501 0.000 0.842 144 L CB 1.809 44.099 42.059 0.385 0.000 1.422 144 L HN 0.510 nan 8.230 nan 0.000 0.422 145 Y N 1.269 121.689 120.300 0.201 0.000 2.299 145 Y HA 0.374 4.924 4.550 0.001 0.000 0.318 145 Y C -1.454 174.412 175.900 -0.056 0.000 1.205 145 Y CA -0.753 57.305 58.100 -0.069 0.000 1.106 145 Y CB 1.597 39.731 38.460 -0.544 0.000 1.246 145 Y HN 0.365 nan 8.280 nan 0.000 0.415 146 L N 6.135 127.422 121.223 0.106 0.000 2.264 146 L HA 0.591 4.931 4.340 0.001 0.000 0.289 146 L C -1.081 175.843 176.870 0.089 0.000 1.044 146 L CA -0.085 54.669 54.840 -0.142 0.000 0.807 146 L CB 0.750 42.384 42.059 -0.708 0.000 1.192 146 L HN 0.704 nan 8.230 nan 0.000 0.425 147 Q N 5.039 124.907 119.800 0.114 0.000 2.337 147 Q HA 0.400 4.741 4.340 0.001 0.000 0.264 147 Q C -1.462 174.598 176.000 0.101 0.000 1.007 147 Q CA -0.552 55.305 55.803 0.091 0.000 0.727 147 Q CB 2.130 30.895 28.738 0.045 0.000 1.256 147 Q HN 0.493 nan 8.270 nan 0.000 0.467 148 Q N 1.053 120.907 119.800 0.088 0.000 2.315 148 Q HA 0.384 4.725 4.340 0.001 0.000 0.273 148 Q C -1.120 174.901 176.000 0.034 0.000 1.053 148 Q CA -0.323 55.523 55.803 0.071 0.000 0.817 148 Q CB 2.073 30.895 28.738 0.140 0.000 1.326 148 Q HN 0.479 nan 8.270 nan 0.000 0.423 149 T N 3.422 117.969 114.554 -0.012 0.000 2.900 149 T HA 0.273 4.624 4.350 0.001 0.000 0.307 149 T C 0.078 174.751 174.700 -0.044 0.000 1.065 149 T CA -0.158 61.926 62.100 -0.026 0.000 1.105 149 T CB 0.201 69.052 68.868 -0.028 0.000 0.979 149 T HN 0.511 nan 8.240 nan 0.000 0.544 150 L N 4.053 125.252 121.223 -0.040 0.000 2.358 150 L HA 0.245 4.586 4.340 0.001 0.000 0.274 150 L C 0.817 177.584 176.870 -0.172 0.000 1.136 150 L CA -0.798 53.990 54.840 -0.087 0.000 0.970 150 L CB -0.652 41.370 42.059 -0.061 0.000 1.314 150 L HN 0.704 nan 8.230 nan 0.000 0.427 151 N N 0.248 118.848 118.700 -0.166 0.000 2.477 151 N HA 0.096 4.836 4.740 0.001 0.000 0.284 151 N C 0.371 175.766 175.510 -0.192 0.000 1.353 151 N CA -0.332 52.618 53.050 -0.166 0.000 0.907 151 N CB 0.348 38.748 38.487 -0.145 0.000 1.096 151 N HN 0.193 nan 8.380 nan 0.000 0.479 152 D N -1.711 118.595 120.400 -0.155 0.000 2.366 152 D HA 0.017 4.657 4.640 0.001 0.000 0.205 152 D C 0.489 176.713 176.300 -0.127 0.000 1.022 152 D CA 0.728 54.643 54.000 -0.142 0.000 0.868 152 D CB -0.414 40.321 40.800 -0.109 0.000 0.953 152 D HN 0.495 nan 8.370 nan 0.000 0.514 153 T N 1.140 115.614 114.554 -0.134 0.000 3.427 153 T HA 0.058 4.408 4.350 0.001 0.000 0.256 153 T C 0.910 175.546 174.700 -0.107 0.000 1.172 153 T CA 0.103 62.130 62.100 -0.121 0.000 1.018 153 T CB -0.169 68.605 68.868 -0.156 0.000 0.981 153 T HN -0.092 nan 8.240 nan 0.000 0.555 154 V N 1.426 121.272 119.914 -0.114 0.000 2.607 154 V HA 0.555 4.676 4.120 0.001 0.000 0.289 154 V C 1.329 177.369 176.094 -0.089 0.000 1.053 154 V CA -1.245 60.998 62.300 -0.095 0.000 0.996 154 V CB 0.997 32.743 31.823 -0.128 0.000 0.995 154 V HN 0.444 nan 8.190 nan 0.000 0.476 155 G N 3.276 112.019 108.800 -0.094 0.000 2.720 155 G HA2 0.087 4.047 3.960 0.001 0.000 0.237 155 G HA3 0.087 4.047 3.960 0.001 0.000 0.237 155 G C 0.766 175.617 174.900 -0.081 0.000 1.239 155 G CA -0.205 44.834 45.100 -0.100 0.000 0.847 155 G HN 0.822 nan 8.290 nan 0.000 0.593 156 R N 0.222 120.682 120.500 -0.065 0.000 2.070 156 R HA -0.029 4.311 4.340 0.001 0.000 0.233 156 R C 2.547 178.840 176.300 -0.013 0.000 1.137 156 R CA 1.502 57.581 56.100 -0.036 0.000 0.945 156 R CB -0.264 30.018 30.300 -0.030 0.000 0.845 156 R HN 0.585 nan 8.270 nan 0.000 0.430 157 K N 0.488 120.871 120.400 -0.029 0.000 2.103 157 K HA -0.113 4.208 4.320 0.001 0.000 0.207 157 K C 1.811 178.461 176.600 0.083 0.000 1.048 157 K CA 1.130 57.428 56.287 0.019 0.000 0.930 157 K CB 0.064 32.542 32.500 -0.036 0.000 0.716 157 K HN 0.073 nan 8.250 nan 0.000 0.444 158 I N 0.779 121.354 120.570 0.008 0.000 2.439 158 I HA -0.183 3.987 4.170 0.001 0.000 0.251 158 I C 2.130 178.335 176.117 0.147 0.000 1.139 158 I CA 0.930 62.272 61.300 0.069 0.000 1.438 158 I CB -0.775 37.155 38.000 -0.115 0.000 1.085 158 I HN -0.021 nan 8.210 nan 0.000 0.427 159 V N 0.432 120.385 119.914 0.066 0.000 2.594 159 V HA -0.247 3.873 4.120 0.001 0.000 0.253 159 V C 2.609 178.794 176.094 0.152 0.000 1.069 159 V CA 1.164 63.511 62.300 0.078 0.000 1.082 159 V CB -0.508 31.322 31.823 0.011 0.000 0.680 159 V HN 0.301 nan 8.190 nan 0.000 0.469 160 M N -0.334 119.350 119.600 0.140 0.000 2.132 160 M HA -0.106 4.375 4.480 0.001 0.000 0.263 160 M C 1.945 178.350 176.300 0.175 0.000 1.065 160 M CA 1.526 56.913 55.300 0.145 0.000 1.122 160 M CB -1.213 31.465 32.600 0.131 0.000 1.365 160 M HN 0.363 nan 8.290 nan 0.000 0.411 161 D N -0.347 120.199 120.400 0.242 0.000 2.097 161 D HA -0.146 4.494 4.640 0.001 0.000 0.197 161 D C 1.854 178.154 176.300 -0.000 0.000 0.984 161 D CA 0.966 55.124 54.000 0.264 0.000 0.826 161 D CB -0.563 40.591 40.800 0.590 0.000 0.973 161 D HN 0.260 nan 8.370 nan 0.000 0.460 162 F N 1.510 121.321 119.950 -0.231 0.000 2.091 162 F HA -0.153 4.374 4.527 0.001 0.000 0.299 162 F C 2.165 177.784 175.800 -0.300 0.000 1.103 162 F CA 1.211 58.799 58.000 -0.686 0.000 1.228 162 F CB -0.289 38.581 39.000 -0.217 0.000 0.984 162 F HN -0.117 nan 8.300 nan 0.000 0.477 163 L N -0.417 120.893 121.223 0.146 0.000 2.265 163 L HA -0.131 4.210 4.340 0.001 0.000 0.215 163 L C 2.549 179.561 176.870 0.237 0.000 1.117 163 L CA 0.990 55.955 54.840 0.210 0.000 0.782 163 L CB -1.301 40.859 42.059 0.170 0.000 0.914 163 L HN 0.347 nan 8.230 nan 0.000 0.441 164 G N -0.548 108.336 108.800 0.141 0.000 2.572 164 G HA2 -0.116 3.844 3.960 0.001 0.000 0.216 164 G HA3 -0.116 3.844 3.960 0.001 0.000 0.216 164 G C 0.624 175.685 174.900 0.269 0.000 1.133 164 G CA -0.313 44.908 45.100 0.203 0.000 0.791 164 G HN 0.024 nan 8.290 nan 0.000 0.538 165 F N 0.680 120.601 119.950 -0.049 0.000 2.586 165 F HA 0.106 4.632 4.527 -0.000 0.000 0.344 165 F C 0.959 176.448 175.800 -0.518 0.000 1.188 165 F CA -1.318 56.431 58.000 -0.419 0.000 1.359 165 F CB 0.083 38.581 39.000 -0.837 0.000 1.129 165 F HN -0.004 nan 8.300 nan 0.000 0.609 166 N N 1.902 120.412 118.700 -0.316 0.000 2.819 166 N HA -0.026 4.714 4.740 0.001 0.000 0.284 166 N C 0.410 175.788 175.510 -0.220 0.000 1.196 166 N CA -0.043 52.886 53.050 -0.202 0.000 1.114 166 N CB -0.369 38.005 38.487 -0.188 0.000 1.437 166 N HN 0.482 nan 8.380 nan 0.000 0.518 167 W N 1.228 122.589 121.300 0.102 0.000 2.678 167 W HA 0.049 4.710 4.660 0.001 0.000 0.256 167 W C 2.007 178.555 176.519 0.048 0.000 1.280 167 W CA -0.268 57.130 57.345 0.088 0.000 1.345 167 W CB -0.091 29.417 29.460 0.081 0.000 1.118 167 W HN 0.442 nan 8.180 nan 0.000 0.629 168 N N -0.091 118.733 118.700 0.206 0.000 2.142 168 N HA -0.242 4.498 4.740 0.001 0.000 0.186 168 N C 1.470 177.015 175.510 0.059 0.000 1.023 168 N CA 1.854 54.977 53.050 0.122 0.000 0.852 168 N CB -0.636 37.909 38.487 0.096 0.000 0.998 168 N HN 0.235 nan 8.380 nan 0.000 0.424 169 W N 0.653 121.884 121.300 -0.115 0.000 2.408 169 W HA 0.151 4.812 4.660 0.003 0.000 0.311 169 W C 2.109 178.484 176.519 -0.240 0.000 1.190 169 W CA 0.861 58.090 57.345 -0.192 0.000 1.321 169 W CB -0.634 28.672 29.460 -0.257 0.000 1.143 169 W HN 0.096 nan 8.180 nan 0.000 0.501 170 I N 1.452 121.823 120.570 -0.331 0.000 2.361 170 I HA -0.327 3.843 4.170 0.001 0.000 0.251 170 I C 1.685 177.566 176.117 -0.393 0.000 1.133 170 I CA 1.554 62.474 61.300 -0.633 0.000 1.413 170 I CB -0.421 37.407 38.000 -0.286 0.000 1.073 170 I HN 0.019 nan 8.210 nan 0.000 0.424 171 N N 0.966 119.595 118.700 -0.119 0.000 2.396 171 N HA -0.136 4.605 4.740 0.001 0.000 0.180 171 N C 1.539 176.938 175.510 -0.186 0.000 1.028 171 N CA 0.942 53.972 53.050 -0.033 0.000 0.893 171 N CB -0.060 38.484 38.487 0.095 0.000 0.967 171 N HN 0.457 nan 8.380 nan 0.000 0.440 172 K N 0.256 120.466 120.400 -0.316 0.000 2.243 172 K HA 0.065 4.386 4.320 0.001 0.000 0.201 172 K C 1.701 178.008 176.600 -0.490 0.000 1.051 172 K CA 0.444 56.528 56.287 -0.340 0.000 0.970 172 K CB 0.211 32.522 32.500 -0.316 0.000 0.755 172 K HN 0.080 nan 8.250 nan 0.000 0.465 173 Q N 1.000 120.364 119.800 -0.725 0.000 2.046 173 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 173 Q C 2.101 177.581 176.000 -0.867 0.000 0.975 173 Q CA 1.410 56.707 55.803 -0.843 0.000 0.836 173 Q CB -0.182 27.935 28.738 -1.034 0.000 0.896 173 Q HN 0.420 nan 8.270 nan 0.000 0.428 174 Q N -0.172 119.210 119.800 -0.697 0.000 2.096 174 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 174 Q C 1.864 177.647 176.000 -0.360 0.000 0.982 174 Q CA 1.757 57.245 55.803 -0.523 0.000 0.850 174 Q CB -0.290 28.339 28.738 -0.181 0.000 0.901 174 Q HN 0.394 nan 8.270 nan 0.000 0.422 175 G N 0.757 109.387 108.800 -0.283 0.000 2.404 175 G HA2 -0.214 3.746 3.960 0.001 0.000 0.214 175 G HA3 -0.214 3.746 3.960 0.001 0.000 0.214 175 G C 1.347 176.110 174.900 -0.228 0.000 1.189 175 G CA 0.675 45.662 45.100 -0.187 0.000 0.789 175 G HN 0.269 nan 8.290 nan 0.000 0.533 176 K N -0.074 120.146 120.400 -0.300 0.000 2.103 176 K HA -0.049 4.272 4.320 0.001 0.000 0.207 176 K C 2.524 178.945 176.600 -0.299 0.000 1.048 176 K CA 0.828 56.951 56.287 -0.274 0.000 0.930 176 K CB -0.020 32.300 32.500 -0.299 0.000 0.716 176 K HN 0.063 nan 8.250 nan 0.000 0.444 177 R N -0.668 119.535 120.500 -0.494 0.000 2.297 177 R HA 0.040 4.380 4.340 0.001 0.000 0.197 177 R C 1.110 177.273 176.300 -0.227 0.000 0.943 177 R CA 0.806 56.600 56.100 -0.510 0.000 1.038 177 R CB 0.063 29.605 30.300 -1.262 0.000 0.957 177 R HN 0.423 nan 8.270 nan 0.000 0.484 178 G N 1.125 109.821 108.800 -0.172 0.000 2.179 178 G HA2 -0.219 3.741 3.960 0.001 0.000 0.257 178 G HA3 -0.219 3.741 3.960 0.001 0.000 0.257 178 G C -0.105 174.920 174.900 0.208 0.000 1.010 178 G CA 0.249 45.362 45.100 0.021 0.000 0.736 178 G HN 0.159 nan 8.290 nan 0.000 0.513 179 W N -0.084 121.220 121.300 0.006 0.000 1.902 179 W HA 0.565 5.226 4.660 0.001 0.000 0.360 179 W C 1.320 177.901 176.519 0.103 0.000 1.414 179 W CA -0.083 57.295 57.345 0.054 0.000 1.457 179 W CB -0.429 29.058 29.460 0.044 0.000 1.279 179 W HN 0.340 nan 8.180 nan 0.000 0.665 180 G N 0.051 109.087 108.800 0.393 0.000 2.531 180 G HA2 0.419 4.379 3.960 0.001 0.000 0.253 180 G HA3 0.419 4.379 3.960 0.001 0.000 0.253 180 G C -0.788 174.326 174.900 0.356 0.000 1.439 180 G CA -0.710 44.556 45.100 0.277 0.000 1.056 180 G HN 0.450 nan 8.290 nan 0.000 0.555 181 Q N -1.020 118.930 119.800 0.249 0.000 2.259 181 Q HA 0.517 4.857 4.340 0.001 0.000 0.249 181 Q C -0.294 175.796 176.000 0.151 0.000 0.914 181 Q CA -0.902 55.039 55.803 0.230 0.000 0.904 181 Q CB 1.690 30.508 28.738 0.133 0.000 1.213 181 Q HN 0.362 nan 8.270 nan 0.000 0.428 182 L N 3.230 124.469 121.223 0.027 0.000 2.660 182 L HA -0.037 4.304 4.340 0.001 0.000 0.272 182 L C 1.057 177.868 176.870 -0.098 0.000 1.194 182 L CA 1.360 55.968 54.840 -0.386 0.000 0.945 182 L CB 0.463 42.344 42.059 -0.296 0.000 1.212 182 L HN 1.037 nan 8.230 nan 0.000 0.490 183 T N 0.491 115.017 114.554 -0.047 0.000 2.937 183 T HA 0.170 4.520 4.350 0.001 0.000 0.260 183 T C 0.677 175.422 174.700 0.073 0.000 1.051 183 T CA 0.630 62.755 62.100 0.042 0.000 1.141 183 T CB -0.156 68.753 68.868 0.069 0.000 0.879 183 T HN 0.887 nan 8.240 nan 0.000 0.459 184 S N -0.320 115.440 115.700 0.101 0.000 2.643 184 S HA 0.551 5.021 4.470 0.001 0.000 0.266 184 S C -2.314 172.292 174.600 0.010 0.000 1.130 184 S CA -1.266 56.982 58.200 0.081 0.000 0.817 184 S CB 0.924 64.202 63.200 0.130 0.000 1.107 184 S HN 0.367 nan 8.310 nan 0.000 0.471 185 N N -0.082 118.591 118.700 -0.046 0.000 2.480 185 N HA 0.679 5.419 4.740 0.001 0.000 0.289 185 N C -1.900 173.531 175.510 -0.132 0.000 1.073 185 N CA -0.364 52.588 53.050 -0.164 0.000 0.885 185 N CB 1.471 39.911 38.487 -0.078 0.000 1.421 185 N HN 0.510 nan 8.380 nan 0.000 0.503 186 L N 1.781 122.864 121.223 -0.232 0.000 2.309 186 L HA 0.520 4.860 4.340 0.001 0.000 0.282 186 L C -0.798 176.026 176.870 -0.077 0.000 1.036 186 L CA -0.776 53.968 54.840 -0.160 0.000 0.806 186 L CB 1.313 43.209 42.059 -0.272 0.000 1.220 186 L HN 0.478 nan 8.230 nan 0.000 0.429 187 L N 5.026 126.270 121.223 0.036 0.000 2.260 187 L HA 0.517 4.857 4.340 0.001 0.000 0.289 187 L C -1.127 175.799 176.870 0.093 0.000 1.057 187 L CA 0.167 55.081 54.840 0.124 0.000 0.811 187 L CB 0.323 42.519 42.059 0.229 0.000 1.184 187 L HN 0.415 nan 8.230 nan 0.000 0.429 188 L N 7.158 128.427 121.223 0.078 0.000 2.319 188 L HA 0.541 4.881 4.340 0.001 0.000 0.281 188 L C -0.671 176.292 176.870 0.156 0.000 1.005 188 L CA -0.348 54.580 54.840 0.147 0.000 0.828 188 L CB 1.359 43.496 42.059 0.131 0.000 1.227 188 L HN 0.545 nan 8.230 nan 0.000 0.415 189 I N 2.717 123.370 120.570 0.138 0.000 2.410 189 I HA 0.614 4.785 4.170 0.001 0.000 0.286 189 I C 0.354 176.366 176.117 -0.175 0.000 1.009 189 I CA -0.302 61.027 61.300 0.049 0.000 1.111 189 I CB 1.885 39.974 38.000 0.148 0.000 1.262 189 I HN 0.642 nan 8.210 nan 0.000 0.443 190 G N 5.780 114.331 108.800 -0.415 0.000 2.569 190 G HA2 0.745 4.705 3.960 0.001 0.000 0.300 190 G HA3 0.745 4.705 3.960 0.001 0.000 0.300 190 G C -0.825 173.886 174.900 -0.315 0.000 1.269 190 G CA -0.837 43.781 45.100 -0.803 0.000 0.959 190 G HN 0.366 nan 8.290 nan 0.000 0.478 191 M N 0.948 120.423 119.600 -0.207 0.000 2.255 191 M HA 0.240 4.721 4.480 0.001 0.000 0.336 191 M C 0.643 176.939 176.300 -0.005 0.000 1.135 191 M CA -0.425 54.852 55.300 -0.038 0.000 1.145 191 M CB 1.109 33.738 32.600 0.048 0.000 1.473 191 M HN 0.698 nan 8.290 nan 0.000 0.462 192 E N 0.470 120.689 120.200 0.032 0.000 2.437 192 E HA 0.216 4.566 4.350 0.001 0.000 0.263 192 E C 0.890 177.544 176.600 0.090 0.000 1.030 192 E CA 0.233 56.669 56.400 0.059 0.000 0.934 192 E CB 0.018 29.756 29.700 0.063 0.000 0.943 192 E HN 0.907 nan 8.360 nan 0.000 0.444 193 G N 2.304 111.167 108.800 0.104 0.000 2.267 193 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 193 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 193 G C 0.063 175.099 174.900 0.227 0.000 0.998 193 G CA 0.200 45.380 45.100 0.133 0.000 0.620 193 G HN 0.581 nan 8.290 nan 0.000 0.529 194 N N 0.216 119.055 118.700 0.231 0.000 2.407 194 N HA 0.434 5.175 4.740 0.001 0.000 0.250 194 N C 0.027 175.742 175.510 0.342 0.000 1.236 194 N CA 0.541 53.800 53.050 0.347 0.000 0.879 194 N CB 1.328 39.911 38.487 0.160 0.000 1.088 194 N HN 0.344 nan 8.380 nan 0.000 0.450 195 V N 1.075 121.258 119.914 0.448 0.000 2.789 195 V HA 0.398 4.518 4.120 0.001 0.000 0.311 195 V C -0.105 176.135 176.094 0.243 0.000 1.073 195 V CA -0.747 61.735 62.300 0.304 0.000 0.921 195 V CB 2.270 34.329 31.823 0.392 0.000 1.009 195 V HN 0.578 nan 8.190 nan 0.000 0.426 196 T N 5.899 120.481 114.554 0.047 0.000 2.963 196 T HA 0.385 4.736 4.350 0.001 0.000 0.343 196 T C -2.605 172.078 174.700 -0.027 0.000 1.146 196 T CA -1.111 60.993 62.100 0.006 0.000 1.016 196 T CB 1.317 70.166 68.868 -0.032 0.000 1.046 196 T HN 0.401 nan 8.240 nan 0.000 0.496 197 P HA 0.072 nan 4.420 nan 0.000 0.268 197 P C -0.323 177.023 177.300 0.077 0.000 1.189 197 P CA -0.161 62.956 63.100 0.029 0.000 0.771 197 P CB 0.412 32.132 31.700 0.033 0.000 0.822 198 A N 3.005 125.791 122.820 -0.056 0.000 2.565 198 A HA 0.324 4.644 4.320 0.001 0.000 0.237 198 A C 0.462 178.247 177.584 0.334 0.000 1.053 198 A CA 0.775 52.868 52.037 0.092 0.000 0.755 198 A CB -0.607 18.361 19.000 -0.054 0.000 0.980 198 A HN 0.842 nan 8.150 nan 0.000 0.506 199 H N -0.735 118.450 119.070 0.191 0.000 2.876 199 H HA 0.531 5.088 4.556 0.001 0.000 0.284 199 H C -1.638 173.510 175.328 -0.300 0.000 1.445 199 H CA -0.312 55.743 56.048 0.013 0.000 1.141 199 H CB 0.477 30.114 29.762 -0.208 0.000 1.816 199 H HN 1.009 nan 8.280 nan 0.000 0.511 200 Y N -0.308 119.665 120.300 -0.545 0.000 2.609 200 Y HA 0.695 5.246 4.550 0.001 0.000 0.342 200 Y C -1.599 174.155 175.900 -0.243 0.000 1.058 200 Y CA -1.044 56.731 58.100 -0.543 0.000 1.055 200 Y CB 1.724 39.709 38.460 -0.791 0.000 1.292 200 Y HN 0.519 nan 8.280 nan 0.000 0.476 201 D N 0.904 121.294 120.400 -0.017 0.000 2.433 201 D HA 0.210 4.851 4.640 0.001 0.000 0.236 201 D C -0.518 175.548 176.300 -0.391 0.000 1.026 201 D CA -0.566 53.289 54.000 -0.242 0.000 0.884 201 D CB 2.247 42.896 40.800 -0.252 0.000 1.384 201 D HN 0.847 nan 8.370 nan 0.000 0.477 202 E N 0.116 119.995 120.200 -0.536 0.000 2.403 202 E HA 0.021 4.371 4.350 0.001 0.000 0.187 202 E C -0.018 176.250 176.600 -0.554 0.000 1.073 202 E CA 0.289 56.270 56.400 -0.699 0.000 0.888 202 E CB 0.489 29.901 29.700 -0.481 0.000 1.035 202 E HN 0.263 nan 8.360 nan 0.000 0.471 203 Q N 0.221 119.693 119.800 -0.546 0.000 2.484 203 Q HA 0.282 4.623 4.340 0.001 0.000 0.285 203 Q C -0.466 175.300 176.000 -0.391 0.000 1.097 203 Q CA -0.940 54.588 55.803 -0.459 0.000 0.802 203 Q CB 1.711 30.130 28.738 -0.533 0.000 1.444 203 Q HN 0.004 nan 8.270 nan 0.000 0.429 204 Q N 1.566 121.122 119.800 -0.407 0.000 2.327 204 Q HA 0.283 4.624 4.340 0.001 0.000 0.254 204 Q C -0.654 175.292 176.000 -0.091 0.000 0.952 204 Q CA 0.095 55.594 55.803 -0.506 0.000 0.884 204 Q CB 0.732 28.648 28.738 -1.371 0.000 1.224 204 Q HN 0.433 nan 8.270 nan 0.000 0.422 205 N N 1.321 119.985 118.700 -0.060 0.000 2.249 205 N HA 0.395 5.136 4.740 0.001 0.000 0.296 205 N C -2.003 173.570 175.510 0.105 0.000 1.051 205 N CA -0.476 52.715 53.050 0.235 0.000 0.815 205 N CB 0.926 39.626 38.487 0.355 0.000 1.487 205 N HN 0.250 nan 8.380 nan 0.000 0.475 206 F N 2.928 123.154 119.950 0.459 0.000 2.366 206 F HA 0.412 4.940 4.527 0.001 0.000 0.366 206 F C -0.548 175.460 175.800 0.346 0.000 1.096 206 F CA -0.870 57.356 58.000 0.375 0.000 1.060 206 F CB 0.495 39.657 39.000 0.270 0.000 1.282 206 F HN 0.381 nan 8.300 nan 0.000 0.450 207 F N 3.678 123.793 119.950 0.274 0.000 2.404 207 F HA 0.567 5.094 4.527 0.001 0.000 0.359 207 F C 0.323 176.188 175.800 0.108 0.000 1.134 207 F CA -0.515 57.570 58.000 0.141 0.000 1.160 207 F CB 0.297 39.328 39.000 0.051 0.000 1.186 207 F HN 0.490 nan 8.300 nan 0.000 0.526 208 A N 5.946 128.749 122.820 -0.028 0.000 2.366 208 A HA 0.358 4.678 4.320 0.001 0.000 0.322 208 A C -0.330 177.119 177.584 -0.225 0.000 1.397 208 A CA -0.646 51.325 52.037 -0.110 0.000 0.984 208 A CB 0.277 19.212 19.000 -0.109 0.000 1.149 208 A HN 0.684 nan 8.150 nan 0.000 0.540 209 Q N 2.006 121.716 119.800 -0.150 0.000 2.332 209 Q HA 0.487 4.827 4.340 0.001 0.000 0.263 209 Q C 0.088 175.973 176.000 -0.192 0.000 0.979 209 Q CA 0.496 56.204 55.803 -0.158 0.000 0.885 209 Q CB 0.600 29.303 28.738 -0.059 0.000 1.218 209 Q HN 0.701 nan 8.270 nan 0.000 0.405 210 I N 1.664 122.123 120.570 -0.184 0.000 3.570 210 I HA 0.235 4.405 4.170 0.001 0.000 0.270 210 I C 0.217 176.247 176.117 -0.146 0.000 1.162 210 I CA -0.068 61.121 61.300 -0.185 0.000 1.413 210 I CB 0.462 38.358 38.000 -0.172 0.000 1.437 210 I HN 0.431 nan 8.210 nan 0.000 0.457 211 K N 0.985 121.324 120.400 -0.101 0.000 2.443 211 K HA 0.537 4.858 4.320 0.001 0.000 0.252 211 K C -0.444 176.097 176.600 -0.098 0.000 0.933 211 K CA 0.116 56.355 56.287 -0.080 0.000 0.792 211 K CB 1.939 34.443 32.500 0.007 0.000 1.185 211 K HN 0.259 nan 8.250 nan 0.000 0.425 212 G N 1.954 110.669 108.800 -0.142 0.000 2.728 212 G HA2 -0.229 3.732 3.960 0.001 0.000 0.294 212 G HA3 -0.229 3.732 3.960 0.001 0.000 0.294 212 G C -1.780 172.950 174.900 -0.284 0.000 1.342 212 G CA -0.645 44.403 45.100 -0.087 0.000 0.866 212 G HN 0.461 nan 8.290 nan 0.000 0.534 213 Y N 0.132 120.449 120.300 0.029 0.000 2.409 213 Y HA 0.712 5.262 4.550 -0.001 0.000 0.343 213 Y C 0.675 176.567 175.900 -0.014 0.000 0.973 213 Y CA -0.715 57.381 58.100 -0.007 0.000 1.064 213 Y CB 2.437 40.858 38.460 -0.064 0.000 1.207 213 Y HN 0.537 nan 8.280 nan 0.000 0.452 214 K N 2.604 123.078 120.400 0.124 0.000 2.426 214 K HA 0.426 4.746 4.320 0.001 0.000 0.254 214 K C -0.838 175.783 176.600 0.035 0.000 0.936 214 K CA -1.018 55.336 56.287 0.111 0.000 0.801 214 K CB 2.332 34.966 32.500 0.222 0.000 1.139 214 K HN 0.570 nan 8.250 nan 0.000 0.424 215 R N 3.034 123.541 120.500 0.013 0.000 2.254 215 R HA 0.323 4.664 4.340 0.001 0.000 0.318 215 R C -1.256 175.075 176.300 0.051 0.000 1.031 215 R CA -0.333 55.763 56.100 -0.007 0.000 0.905 215 R CB 0.465 30.778 30.300 0.022 0.000 1.050 215 R HN 0.672 nan 8.270 nan 0.000 0.456 216 C N 6.663 125.977 119.300 0.023 0.000 2.340 216 C HA 0.518 4.978 4.460 0.001 0.000 0.323 216 C C -0.036 175.002 174.990 0.080 0.000 1.260 216 C CA -0.879 58.145 59.018 0.010 0.000 1.464 216 C CB 0.272 27.927 27.740 -0.142 0.000 2.156 216 C HN 0.730 nan 8.230 nan 0.000 0.476 217 I N 4.289 124.959 120.570 0.167 0.000 2.355 217 I HA 0.410 4.581 4.170 0.001 0.000 0.288 217 I C -0.718 175.385 176.117 -0.023 0.000 0.999 217 I CA -0.266 61.094 61.300 0.100 0.000 1.163 217 I CB 0.920 39.059 38.000 0.231 0.000 1.316 217 I HN 0.334 nan 8.210 nan 0.000 0.454 218 L N 6.747 127.898 121.223 -0.120 0.000 2.334 218 L HA 0.615 4.955 4.340 0.001 0.000 0.272 218 L C -0.782 175.943 176.870 -0.243 0.000 1.020 218 L CA -0.261 54.584 54.840 0.009 0.000 0.812 218 L CB 1.217 43.389 42.059 0.190 0.000 1.264 218 L HN 0.278 nan 8.230 nan 0.000 0.439 219 F N 1.101 121.253 119.950 0.337 0.000 2.569 219 F HA 0.548 5.076 4.527 0.001 0.000 0.312 219 F C -2.230 173.448 175.800 -0.203 0.000 1.109 219 F CA -2.056 56.014 58.000 0.118 0.000 0.919 219 F CB 1.649 40.653 39.000 0.007 0.000 1.211 219 F HN 0.278 nan 8.300 nan 0.000 0.446 220 P HA 0.124 nan 4.420 nan 0.000 0.270 220 P C -2.145 174.832 177.300 -0.539 0.000 1.223 220 P CA -0.958 61.384 63.100 -1.263 0.000 0.785 220 P CB 0.485 31.707 31.700 -0.797 0.000 0.923 221 P HA -0.202 nan 4.420 nan 0.000 0.218 221 P C 0.735 178.015 177.300 -0.033 0.000 1.148 221 P CA 1.526 64.498 63.100 -0.214 0.000 0.822 221 P CB -0.315 31.243 31.700 -0.238 0.000 0.784 222 D N -1.373 118.967 120.400 -0.100 0.000 2.378 222 D HA -0.156 4.485 4.640 0.001 0.000 0.222 222 D C 1.238 177.535 176.300 -0.005 0.000 0.980 222 D CA 0.777 54.754 54.000 -0.038 0.000 0.907 222 D CB -1.036 39.732 40.800 -0.053 0.000 0.899 222 D HN 0.171 nan 8.370 nan 0.000 0.527 223 Q N -0.767 119.024 119.800 -0.014 0.000 2.322 223 Q HA 0.060 4.400 4.340 0.001 0.000 0.203 223 Q C 0.894 176.804 176.000 -0.149 0.000 0.923 223 Q CA -0.295 55.442 55.803 -0.109 0.000 0.949 223 Q CB -0.380 28.247 28.738 -0.184 0.000 1.039 223 Q HN 0.375 nan 8.270 nan 0.000 0.496 224 F N 2.543 122.436 119.950 -0.094 0.000 2.087 224 F HA -0.266 4.261 4.527 0.001 0.000 0.299 224 F C 1.812 177.467 175.800 -0.243 0.000 1.100 224 F CA 1.818 59.789 58.000 -0.048 0.000 1.226 224 F CB 0.268 39.261 39.000 -0.012 0.000 0.983 224 F HN 0.155 nan 8.300 nan 0.000 0.479 225 E N -1.123 119.062 120.200 -0.025 0.000 2.333 225 E HA -0.206 4.144 4.350 0.001 0.000 0.198 225 E C 2.109 178.350 176.600 -0.598 0.000 1.007 225 E CA 1.125 57.384 56.400 -0.236 0.000 0.845 225 E CB -0.407 29.240 29.700 -0.089 0.000 0.766 225 E HN 0.469 nan 8.360 nan 0.000 0.507 226 C N -0.214 118.787 119.300 -0.498 0.000 2.634 226 C HA 0.167 4.627 4.460 0.001 0.000 0.268 226 C C 2.042 176.760 174.990 -0.453 0.000 1.322 226 C CA -0.128 58.636 59.018 -0.424 0.000 1.737 226 C CB -0.371 27.173 27.740 -0.326 0.000 1.976 226 C HN 0.318 nan 8.230 nan 0.000 0.547 227 L N -1.391 119.379 121.223 -0.755 0.000 2.693 227 L HA 0.231 4.571 4.340 0.001 0.000 0.235 227 L C -0.154 176.366 176.870 -0.583 0.000 1.127 227 L CA -0.143 54.218 54.840 -0.797 0.000 0.914 227 L CB -0.346 40.763 42.059 -1.583 0.000 1.193 227 L HN 0.249 nan 8.230 nan 0.000 0.502 228 Y N 0.453 120.458 120.300 -0.490 0.000 2.995 228 Y HA -0.197 4.354 4.550 0.001 0.000 0.201 228 Y C -1.862 173.848 175.900 -0.318 0.000 1.337 228 Y CA -1.038 56.858 58.100 -0.341 0.000 0.814 228 Y CB -1.768 36.577 38.460 -0.193 0.000 1.271 228 Y HN 0.201 nan 8.280 nan 0.000 0.390 229 P HA -0.013 nan 4.420 nan 0.000 0.272 229 P C 0.088 177.437 177.300 0.081 0.000 1.223 229 P CA -0.047 63.142 63.100 0.148 0.000 0.784 229 P CB 0.768 32.697 31.700 0.381 0.000 0.923 230 Y N 1.196 121.484 120.300 -0.020 0.000 2.394 230 Y HA 0.071 4.622 4.550 0.001 0.000 0.351 230 Y C -1.231 174.667 175.900 -0.003 0.000 1.272 230 Y CA -0.922 57.108 58.100 -0.116 0.000 1.508 230 Y CB -1.446 36.807 38.460 -0.345 0.000 1.369 230 Y HN 0.340 nan 8.280 nan 0.000 0.639 231 P HA -0.014 nan 4.420 nan 0.000 0.271 231 P C 0.557 177.972 177.300 0.192 0.000 1.218 231 P CA 0.074 63.314 63.100 0.233 0.000 0.780 231 P CB 0.702 32.597 31.700 0.326 0.000 0.901 232 V N 2.116 122.124 119.914 0.157 0.000 2.324 232 V HA -0.285 3.835 4.120 0.001 0.000 0.250 232 V C 1.506 177.566 176.094 -0.057 0.000 1.060 232 V CA 2.093 64.405 62.300 0.020 0.000 1.042 232 V CB -1.472 30.307 31.823 -0.074 0.000 0.650 232 V HN 0.673 nan 8.190 nan 0.000 0.450 233 H N -2.458 116.713 119.070 0.168 0.000 2.556 233 H HA 0.067 4.623 4.556 0.001 0.000 0.268 233 H C 1.093 176.482 175.328 0.103 0.000 0.996 233 H CA 0.185 56.349 56.048 0.193 0.000 1.157 233 H CB -0.204 29.740 29.762 0.302 0.000 1.355 233 H HN 0.421 nan 8.280 nan 0.000 0.597 234 H N 0.908 119.869 119.070 -0.182 0.000 2.582 234 H HA 0.023 4.579 4.556 0.001 0.000 0.345 234 H C -1.720 173.281 175.328 -0.545 0.000 1.104 234 H CA -2.309 53.242 56.048 -0.829 0.000 1.390 234 H CB 1.574 30.835 29.762 -0.834 0.000 1.461 234 H HN 0.025 nan 8.280 nan 0.000 0.551 235 P HA -0.134 nan 4.420 nan 0.000 0.218 235 P C 0.655 177.749 177.300 -0.344 0.000 1.146 235 P CA 1.347 64.180 63.100 -0.445 0.000 0.820 235 P CB 0.208 31.555 31.700 -0.587 0.000 0.778 236 C N -1.284 117.834 119.300 -0.304 0.000 2.589 236 C HA 0.200 4.661 4.460 0.001 0.000 0.307 236 C C 0.868 175.640 174.990 -0.365 0.000 1.328 236 C CA -1.000 57.690 59.018 -0.547 0.000 1.742 236 C CB -2.309 24.674 27.740 -1.262 0.000 2.037 236 C HN 0.258 nan 8.230 nan 0.000 0.592 237 D N 0.933 121.221 120.400 -0.186 0.000 2.548 237 D HA -0.048 4.592 4.640 0.001 0.000 0.231 237 D C 1.098 177.327 176.300 -0.119 0.000 1.142 237 D CA 1.123 55.077 54.000 -0.076 0.000 0.866 237 D CB 0.419 41.177 40.800 -0.069 0.000 1.190 237 D HN 0.418 nan 8.370 nan 0.000 0.469 238 R N 0.070 120.499 120.500 -0.119 0.000 3.728 238 R HA -0.196 4.144 4.340 0.001 0.000 0.478 238 R C -0.296 175.862 176.300 -0.236 0.000 0.932 238 R CA 0.846 56.665 56.100 -0.469 0.000 1.317 238 R CB -1.602 28.259 30.300 -0.731 0.000 1.987 238 R HN 0.682 nan 8.270 nan 0.000 0.509 239 Q N 0.174 120.020 119.800 0.078 0.000 2.306 239 Q HA 0.453 4.793 4.340 0.001 0.000 0.265 239 Q C -0.380 175.877 176.000 0.428 0.000 1.022 239 Q CA -0.344 55.613 55.803 0.256 0.000 0.853 239 Q CB 2.308 31.114 28.738 0.114 0.000 1.327 239 Q HN 0.026 nan 8.270 nan 0.000 0.449 240 S N 0.803 116.719 115.700 0.360 0.000 2.548 240 S HA 0.034 4.504 4.470 0.001 0.000 0.277 240 S C 0.583 175.130 174.600 -0.088 0.000 1.315 240 S CA -0.101 58.133 58.200 0.058 0.000 1.050 240 S CB 0.672 63.801 63.200 -0.117 0.000 0.918 240 S HN 0.624 nan 8.310 nan 0.000 0.497 241 Q N 2.451 121.996 119.800 -0.426 0.000 2.389 241 Q HA 0.096 4.437 4.340 0.001 0.000 0.204 241 Q C 0.118 175.671 176.000 -0.746 0.000 0.944 241 Q CA 0.315 55.726 55.803 -0.653 0.000 0.908 241 Q CB 0.048 28.302 28.738 -0.807 0.000 1.002 241 Q HN 0.561 nan 8.270 nan 0.000 0.493 242 V N 2.973 122.310 119.914 -0.962 0.000 2.479 242 V HA -0.037 4.084 4.120 0.001 0.000 0.281 242 V C 0.170 176.024 176.094 -0.399 0.000 1.031 242 V CA -0.115 61.589 62.300 -0.992 0.000 1.038 242 V CB 0.614 31.712 31.823 -1.209 0.000 0.981 242 V HN 0.153 nan 8.190 nan 0.000 0.478 243 D N 4.290 124.538 120.400 -0.254 0.000 2.352 243 D HA 0.094 4.735 4.640 0.001 0.000 0.245 243 D C 0.683 177.023 176.300 0.066 0.000 1.224 243 D CA -0.203 53.788 54.000 -0.017 0.000 0.879 243 D CB 0.727 41.531 40.800 0.007 0.000 1.057 243 D HN 0.376 nan 8.370 nan 0.000 0.491 244 F N 1.967 121.852 119.950 -0.109 0.000 2.269 244 F HA -0.119 4.409 4.527 0.001 0.000 0.301 244 F C 2.016 177.982 175.800 0.276 0.000 1.082 244 F CA 0.680 58.707 58.000 0.045 0.000 1.360 244 F CB -0.031 38.937 39.000 -0.052 0.000 1.041 244 F HN 0.400 nan 8.300 nan 0.000 0.512 245 D N -1.063 119.600 120.400 0.440 0.000 2.249 245 D HA -0.067 4.574 4.640 0.001 0.000 0.205 245 D C 0.473 176.899 176.300 0.209 0.000 0.962 245 D CA 0.903 55.126 54.000 0.371 0.000 0.860 245 D CB -0.126 40.882 40.800 0.347 0.000 0.955 245 D HN 0.171 nan 8.370 nan 0.000 0.505 246 N N 0.381 119.156 118.700 0.126 0.000 2.716 246 N HA 0.115 4.856 4.740 0.001 0.000 0.245 246 N C -2.848 172.617 175.510 -0.074 0.000 1.495 246 N CA -1.253 51.816 53.050 0.033 0.000 0.759 246 N CB 1.186 39.696 38.487 0.038 0.000 1.261 246 N HN -0.210 nan 8.380 nan 0.000 0.515 247 P HA 0.102 nan 4.420 nan 0.000 0.267 247 P C -0.745 176.256 177.300 -0.498 0.000 1.205 247 P CA 0.083 62.948 63.100 -0.392 0.000 0.765 247 P CB 0.898 32.346 31.700 -0.420 0.000 0.828 248 D N 3.122 123.377 120.400 -0.241 0.000 2.524 248 D HA 0.053 4.693 4.640 0.001 0.000 0.222 248 D C 0.387 176.609 176.300 -0.130 0.000 1.142 248 D CA -0.606 53.291 54.000 -0.171 0.000 0.973 248 D CB -0.239 40.508 40.800 -0.088 0.000 1.025 248 D HN 0.180 nan 8.370 nan 0.000 0.519 249 Y N 1.162 121.489 120.300 0.045 0.000 2.716 249 Y HA -0.048 4.503 4.550 0.001 0.000 0.302 249 Y C 2.015 177.888 175.900 -0.045 0.000 1.160 249 Y CA 0.340 58.466 58.100 0.043 0.000 1.362 249 Y CB -0.138 38.362 38.460 0.067 0.000 0.988 249 Y HN 0.363 nan 8.280 nan 0.000 0.546 250 E N 0.313 120.507 120.200 -0.011 0.000 2.033 250 E HA -0.054 4.296 4.350 0.001 0.000 0.189 250 E C 2.097 178.555 176.600 -0.237 0.000 0.979 250 E CA 1.086 57.431 56.400 -0.090 0.000 0.802 250 E CB 0.077 29.711 29.700 -0.111 0.000 0.763 250 E HN 0.338 nan 8.360 nan 0.000 0.449 251 R N -0.832 119.373 120.500 -0.490 0.000 2.093 251 R HA 0.040 4.381 4.340 0.001 0.000 0.224 251 R C 0.236 175.918 176.300 -1.029 0.000 1.101 251 R CA 0.703 56.284 56.100 -0.865 0.000 0.979 251 R CB -0.031 29.405 30.300 -1.441 0.000 0.877 251 R HN 0.101 nan 8.270 nan 0.000 0.441 252 F N 1.921 121.598 119.950 -0.455 0.000 2.434 252 F HA 0.323 4.850 4.527 0.001 0.000 0.316 252 F C -1.607 174.179 175.800 -0.023 0.000 1.222 252 F CA -3.042 54.520 58.000 -0.730 0.000 1.207 252 F CB 0.761 39.342 39.000 -0.698 0.000 1.466 252 F HN -0.133 nan 8.300 nan 0.000 0.545 253 P HA -0.212 nan 4.420 nan 0.000 0.216 253 P C 0.601 178.068 177.300 0.279 0.000 1.150 253 P CA 1.594 64.832 63.100 0.231 0.000 0.843 253 P CB 0.276 32.058 31.700 0.137 0.000 0.787 254 N N -1.494 117.440 118.700 0.390 0.000 2.521 254 N HA -0.016 4.725 4.740 0.001 0.000 0.188 254 N C 0.995 176.626 175.510 0.200 0.000 1.146 254 N CA -0.083 53.099 53.050 0.220 0.000 0.893 254 N CB -0.761 37.787 38.487 0.101 0.000 0.975 254 N HN 0.045 nan 8.380 nan 0.000 0.451 255 F N 1.389 121.455 119.950 0.193 0.000 2.748 255 F HA 0.048 4.575 4.527 0.001 0.000 0.299 255 F C 1.362 177.182 175.800 0.033 0.000 1.154 255 F CA 0.746 58.777 58.000 0.052 0.000 1.446 255 F CB 0.125 39.191 39.000 0.111 0.000 1.112 255 F HN 0.104 nan 8.300 nan 0.000 0.584 256 Q N -0.799 118.995 119.800 -0.011 0.000 2.403 256 Q HA 0.050 4.391 4.340 0.001 0.000 0.203 256 Q C 0.572 176.464 176.000 -0.180 0.000 0.932 256 Q CA 0.558 56.242 55.803 -0.198 0.000 0.945 256 Q CB -0.165 28.387 28.738 -0.309 0.000 1.045 256 Q HN 0.483 nan 8.270 nan 0.000 0.511 257 N N -0.590 118.011 118.700 -0.165 0.000 2.184 257 N HA 0.072 4.812 4.740 0.001 0.000 0.206 257 N C -0.337 175.070 175.510 -0.173 0.000 1.151 257 N CA -0.123 52.846 53.050 -0.135 0.000 0.878 257 N CB 1.318 39.752 38.487 -0.088 0.000 1.014 257 N HN -0.075 nan 8.380 nan 0.000 0.512 258 V N 1.585 121.311 119.914 -0.313 0.000 2.740 258 V HA 0.163 4.283 4.120 0.001 0.000 0.303 258 V C -0.438 175.563 176.094 -0.155 0.000 1.054 258 V CA 0.278 62.359 62.300 -0.364 0.000 1.106 258 V CB 0.819 32.150 31.823 -0.819 0.000 0.957 258 V HN -0.127 nan 8.190 nan 0.000 0.486 259 V N 6.234 126.163 119.914 0.025 0.000 2.612 259 V HA 0.747 4.868 4.120 0.001 0.000 0.301 259 V C 0.361 176.591 176.094 0.227 0.000 1.059 259 V CA 0.084 62.455 62.300 0.117 0.000 0.886 259 V CB 1.342 33.188 31.823 0.038 0.000 1.007 259 V HN 1.044 nan 8.190 nan 0.000 0.426 260 G N 2.447 111.332 108.800 0.141 0.000 2.735 260 G HA2 0.719 4.679 3.960 0.001 0.000 0.301 260 G HA3 0.719 4.679 3.960 0.001 0.000 0.301 260 G C -1.750 173.135 174.900 -0.024 0.000 1.279 260 G CA -0.694 44.318 45.100 -0.146 0.000 1.019 260 G HN 0.518 nan 8.290 nan 0.000 0.497 261 Y N 0.327 120.536 120.300 -0.152 0.000 2.328 261 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 261 Y C 0.546 176.431 175.900 -0.025 0.000 0.960 261 Y CA -0.832 57.261 58.100 -0.012 0.000 1.134 261 Y CB 1.737 40.235 38.460 0.064 0.000 1.166 261 Y HN 0.718 nan 8.280 nan 0.000 0.464 262 E N 1.016 121.303 120.200 0.145 0.000 2.316 262 E HA 0.877 5.227 4.350 0.001 0.000 0.258 262 E C -1.082 175.580 176.600 0.103 0.000 0.952 262 E CA -1.089 55.381 56.400 0.117 0.000 0.818 262 E CB 2.762 32.541 29.700 0.131 0.000 1.260 262 E HN 0.426 nan 8.360 nan 0.000 0.416 263 T N -0.709 113.887 114.554 0.070 0.000 2.774 263 T HA 0.275 4.626 4.350 0.001 0.000 0.325 263 T C -2.091 172.603 174.700 -0.011 0.000 1.753 263 T CA -0.685 61.450 62.100 0.057 0.000 1.024 263 T CB 1.441 70.351 68.868 0.069 0.000 1.628 263 T HN 0.349 nan 8.240 nan 0.000 0.497 264 V N 3.723 123.614 119.914 -0.037 0.000 2.378 264 V HA 0.589 4.709 4.120 0.001 0.000 0.288 264 V C 0.357 176.475 176.094 0.040 0.000 1.016 264 V CA -0.719 61.492 62.300 -0.147 0.000 0.840 264 V CB 1.253 32.688 31.823 -0.647 0.000 0.994 264 V HN 0.825 nan 8.190 nan 0.000 0.431 265 V N 2.607 122.564 119.914 0.072 0.000 2.509 265 V HA 1.018 5.138 4.120 0.001 0.000 0.284 265 V C 0.552 176.702 176.094 0.092 0.000 1.047 265 V CA 0.070 62.439 62.300 0.115 0.000 0.952 265 V CB 1.018 32.931 31.823 0.150 0.000 0.988 265 V HN 0.849 nan 8.190 nan 0.000 0.469 266 G N 2.958 111.772 108.800 0.024 0.000 3.042 266 G HA2 0.725 4.686 3.960 0.001 0.000 0.278 266 G HA3 0.725 4.686 3.960 0.001 0.000 0.278 266 G C -3.232 171.514 174.900 -0.256 0.000 1.371 266 G CA -2.130 42.773 45.100 -0.330 0.000 1.009 266 G HN 0.623 nan 8.290 nan 0.000 0.523 267 P HA 0.185 nan 4.420 nan 0.000 0.261 267 P C 0.950 178.166 177.300 -0.140 0.000 1.183 267 P CA 2.049 65.020 63.100 -0.215 0.000 0.761 267 P CB 0.884 32.465 31.700 -0.199 0.000 0.785 268 G N 2.230 110.939 108.800 -0.152 0.000 2.241 268 G HA2 -0.187 3.774 3.960 0.001 0.000 0.244 268 G HA3 -0.187 3.774 3.960 0.001 0.000 0.244 268 G C 0.016 174.831 174.900 -0.142 0.000 0.998 268 G CA -0.293 44.722 45.100 -0.142 0.000 0.621 268 G HN 0.498 nan 8.290 nan 0.000 0.519 269 D N 0.272 120.613 120.400 -0.098 0.000 2.313 269 D HA 0.542 5.183 4.640 0.001 0.000 0.247 269 D C 0.131 176.398 176.300 -0.055 0.000 1.094 269 D CA 0.156 54.121 54.000 -0.059 0.000 0.925 269 D CB 2.075 42.881 40.800 0.011 0.000 1.188 269 D HN 0.202 nan 8.370 nan 0.000 0.430 270 V N 2.474 122.365 119.914 -0.037 0.000 2.525 270 V HA 0.218 4.339 4.120 0.001 0.000 0.299 270 V C -0.530 175.657 176.094 0.155 0.000 1.034 270 V CA -0.884 61.432 62.300 0.026 0.000 0.863 270 V CB 1.882 33.633 31.823 -0.120 0.000 0.999 270 V HN 0.293 nan 8.190 nan 0.000 0.423 271 L N 5.629 127.007 121.223 0.259 0.000 2.307 271 L HA 0.601 4.941 4.340 0.001 0.000 0.284 271 L C -1.029 176.013 176.870 0.286 0.000 1.023 271 L CA -0.369 54.601 54.840 0.216 0.000 0.810 271 L CB 1.249 43.367 42.059 0.100 0.000 1.231 271 L HN 0.659 nan 8.230 nan 0.000 0.423 272 Y N 6.208 126.551 120.300 0.071 0.000 2.367 272 Y HA 0.570 5.120 4.550 0.000 0.000 0.342 272 Y C -0.691 175.070 175.900 -0.231 0.000 0.979 272 Y CA -1.176 56.881 58.100 -0.072 0.000 1.161 272 Y CB 0.636 39.067 38.460 -0.048 0.000 1.155 272 Y HN 0.546 nan 8.280 nan 0.000 0.503 273 I N 10.192 130.330 120.570 -0.720 0.000 2.337 273 I HA 0.296 4.467 4.170 0.001 0.000 0.285 273 I C -2.341 173.142 176.117 -1.056 0.000 1.041 273 I CA -2.161 58.659 61.300 -0.800 0.000 1.199 273 I CB 1.041 38.701 38.000 -0.566 0.000 1.370 273 I HN 0.499 nan 8.210 nan 0.000 0.470 274 P HA 0.005 nan 4.420 nan 0.000 0.266 274 P C 0.002 177.081 177.300 -0.368 0.000 1.195 274 P CA -0.224 62.289 63.100 -0.977 0.000 0.768 274 P CB 0.450 31.509 31.700 -1.069 0.000 0.838 275 M N 2.412 121.850 119.600 -0.269 0.000 2.252 275 M HA 0.039 4.519 4.480 0.001 0.000 0.329 275 M C -0.354 175.986 176.300 0.066 0.000 1.101 275 M CA 0.530 55.711 55.300 -0.199 0.000 1.117 275 M CB -0.485 31.947 32.600 -0.281 0.000 1.563 275 M HN 0.425 nan 8.290 nan 0.000 0.445 276 Y N -1.320 118.986 120.300 0.011 0.000 4.929 276 Y HA -0.202 4.349 4.550 0.001 0.000 0.253 276 Y C -0.625 175.189 175.900 -0.144 0.000 0.946 276 Y CA 1.354 59.396 58.100 -0.097 0.000 1.905 276 Y CB -2.195 36.191 38.460 -0.123 0.000 1.400 276 Y HN 0.804 nan 8.280 nan 0.000 0.531 277 W N 1.052 122.319 121.300 -0.054 0.000 2.316 277 W HA 0.424 5.085 4.660 0.001 0.000 0.311 277 W C 0.182 176.785 176.519 0.139 0.000 1.217 277 W CA -0.589 56.760 57.345 0.007 0.000 1.199 277 W CB 0.145 29.563 29.460 -0.071 0.000 1.202 277 W HN -0.008 nan 8.180 nan 0.000 0.528 278 W N 4.898 126.379 121.300 0.301 0.000 2.158 278 W HA 0.178 4.838 4.660 0.000 0.000 0.339 278 W C 0.650 177.382 176.519 0.355 0.000 1.294 278 W CA 0.398 57.912 57.345 0.281 0.000 1.231 278 W CB 0.230 29.861 29.460 0.286 0.000 1.143 278 W HN 0.239 nan 8.180 nan 0.000 0.571 279 H N 0.376 119.601 119.070 0.258 0.000 3.026 279 H HA 0.259 4.815 4.556 0.001 0.000 0.352 279 H C -1.886 173.510 175.328 0.114 0.000 1.090 279 H CA -0.982 55.138 56.048 0.120 0.000 1.268 279 H CB 0.842 30.561 29.762 -0.073 0.000 1.816 279 H HN 0.657 nan 8.280 nan 0.000 0.518 280 H N 3.688 122.856 119.070 0.163 0.000 2.511 280 H HA 0.597 5.153 4.556 0.001 0.000 0.328 280 H C -1.087 174.307 175.328 0.110 0.000 1.044 280 H CA -0.519 55.579 56.048 0.082 0.000 1.212 280 H CB 0.741 30.531 29.762 0.046 0.000 1.428 280 H HN 0.590 nan 8.280 nan 0.000 0.483 281 I N 5.632 126.033 120.570 -0.281 0.000 2.436 281 I HA 0.266 4.436 4.170 0.001 0.000 0.289 281 I C -0.825 175.201 176.117 -0.152 0.000 1.010 281 I CA -0.620 60.598 61.300 -0.137 0.000 1.098 281 I CB 1.687 39.688 38.000 0.001 0.000 1.266 281 I HN 0.722 nan 8.210 nan 0.000 0.434 282 E N 4.159 124.351 120.200 -0.014 0.000 2.314 282 E HA 0.535 4.885 4.350 0.001 0.000 0.272 282 E C -1.477 175.195 176.600 0.120 0.000 0.884 282 E CA -0.901 55.551 56.400 0.086 0.000 0.753 282 E CB 1.944 31.758 29.700 0.189 0.000 1.213 282 E HN 0.331 nan 8.360 nan 0.000 0.432 283 S N 3.197 118.974 115.700 0.128 0.000 2.452 283 S HA 0.177 4.648 4.470 0.001 0.000 0.284 283 S C 0.449 175.107 174.600 0.097 0.000 1.171 283 S CA -0.817 57.444 58.200 0.101 0.000 1.064 283 S CB 0.283 63.519 63.200 0.061 0.000 0.967 283 S HN 0.412 nan 8.310 nan 0.000 0.484 284 L N 3.465 124.739 121.223 0.084 0.000 2.667 284 L HA -0.065 4.276 4.340 0.001 0.000 0.296 284 L C 0.314 177.233 176.870 0.082 0.000 1.252 284 L CA 0.710 55.593 54.840 0.071 0.000 0.891 284 L CB -0.551 41.550 42.059 0.070 0.000 1.141 284 L HN 0.615 nan 8.230 nan 0.000 0.501 285 L N 5.494 126.760 121.223 0.072 0.000 2.455 285 L HA 0.066 4.406 4.340 0.001 0.000 0.272 285 L C 0.951 177.861 176.870 0.067 0.000 1.174 285 L CA -0.104 54.774 54.840 0.062 0.000 0.869 285 L CB -0.046 42.039 42.059 0.044 0.000 1.130 285 L HN 0.680 nan 8.230 nan 0.000 0.474 286 N N 2.782 121.519 118.700 0.062 0.000 2.740 286 N HA -0.152 4.588 4.740 0.001 0.000 0.248 286 N C 0.441 175.997 175.510 0.076 0.000 1.062 286 N CA 1.004 54.090 53.050 0.061 0.000 0.704 286 N CB -0.959 37.559 38.487 0.052 0.000 0.968 286 N HN 0.988 nan 8.380 nan 0.000 0.547 287 G N -0.657 108.196 108.800 0.089 0.000 4.144 287 G HA2 0.534 4.495 3.960 0.001 0.000 0.297 287 G HA3 0.534 4.495 3.960 0.001 0.000 0.297 287 G C 0.932 175.899 174.900 0.112 0.000 1.090 287 G CA 0.811 45.983 45.100 0.120 0.000 0.870 287 G HN 0.727 nan 8.290 nan 0.000 0.532 288 G N 0.551 109.398 108.800 0.079 0.000 2.692 288 G HA2 -0.164 3.797 3.960 0.001 0.000 0.248 288 G HA3 -0.164 3.797 3.960 0.001 0.000 0.248 288 G C 0.476 175.407 174.900 0.051 0.000 1.340 288 G CA -0.046 45.092 45.100 0.063 0.000 0.896 288 G HN 1.292 nan 8.290 nan 0.000 0.570 289 I N -1.781 118.811 120.570 0.037 0.000 3.079 289 I HA 0.764 4.934 4.170 0.001 0.000 0.295 289 I C 0.775 176.906 176.117 0.022 0.000 1.094 289 I CA 0.030 61.342 61.300 0.019 0.000 1.295 289 I CB 1.559 39.573 38.000 0.023 0.000 1.443 289 I HN 1.111 nan 8.210 nan 0.000 0.607 290 T N 2.075 116.625 114.554 -0.005 0.000 2.886 290 T HA 0.730 5.080 4.350 0.001 0.000 0.292 290 T C -0.700 174.001 174.700 0.001 0.000 1.012 290 T CA -0.647 61.450 62.100 -0.005 0.000 0.982 290 T CB 1.412 70.278 68.868 -0.003 0.000 1.018 290 T HN 0.565 nan 8.240 nan 0.000 0.451 291 I N 2.354 122.931 120.570 0.013 0.000 2.498 291 I HA 0.591 4.762 4.170 0.001 0.000 0.290 291 I C -0.259 175.842 176.117 -0.026 0.000 1.032 291 I CA -0.686 60.643 61.300 0.049 0.000 1.073 291 I CB 2.536 40.615 38.000 0.132 0.000 1.251 291 I HN 0.775 nan 8.210 nan 0.000 0.426 292 T N 4.234 118.756 114.554 -0.054 0.000 2.864 292 T HA 0.640 4.990 4.350 0.001 0.000 0.299 292 T C -0.987 173.607 174.700 -0.176 0.000 1.166 292 T CA -0.650 61.314 62.100 -0.227 0.000 1.007 292 T CB 2.694 71.255 68.868 -0.512 0.000 1.219 292 T HN 0.205 nan 8.240 nan 0.000 0.506 293 V N 2.949 122.718 119.914 -0.241 0.000 2.567 293 V HA 0.465 4.585 4.120 0.001 0.000 0.298 293 V C -0.810 175.197 176.094 -0.146 0.000 1.047 293 V CA -1.107 61.110 62.300 -0.139 0.000 0.880 293 V CB 1.652 33.459 31.823 -0.027 0.000 1.009 293 V HN 1.019 nan 8.190 nan 0.000 0.429 294 N N 3.176 121.738 118.700 -0.230 0.000 2.482 294 N HA 0.701 5.442 4.740 0.001 0.000 0.279 294 N C -1.338 174.118 175.510 -0.090 0.000 1.182 294 N CA -0.542 52.451 53.050 -0.095 0.000 0.969 294 N CB 1.155 39.443 38.487 -0.333 0.000 1.201 294 N HN 0.284 nan 8.380 nan 0.000 0.523 295 F N -0.111 119.885 119.950 0.076 0.000 2.500 295 F HA 0.352 4.879 4.527 0.000 0.000 0.349 295 F C -0.918 175.110 175.800 0.380 0.000 1.127 295 F CA -0.742 57.419 58.000 0.269 0.000 0.998 295 F CB 0.815 40.155 39.000 0.566 0.000 1.237 295 F HN 0.359 nan 8.300 nan 0.000 0.439 296 W N 4.163 125.581 121.300 0.196 0.000 2.335 296 W HA 0.445 5.106 4.660 0.002 0.000 0.307 296 W C -0.955 175.552 176.519 -0.020 0.000 1.117 296 W CA -1.423 55.989 57.345 0.112 0.000 1.228 296 W CB 0.780 30.252 29.460 0.022 0.000 1.240 296 W HN 0.368 nan 8.180 nan 0.000 0.468 297 Y N 1.533 121.996 120.300 0.273 0.000 2.509 297 Y HA 0.333 4.883 4.550 0.000 0.000 0.341 297 Y C 0.569 176.435 175.900 -0.057 0.000 1.038 297 Y CA -1.228 56.973 58.100 0.169 0.000 1.089 297 Y CB 1.685 40.333 38.460 0.313 0.000 1.241 297 Y HN 0.104 nan 8.280 nan 0.000 0.468 298 K N 1.410 121.892 120.400 0.138 0.000 2.322 298 K HA 0.328 4.648 4.320 0.001 0.000 0.283 298 K C 0.517 177.088 176.600 -0.047 0.000 1.042 298 K CA -0.344 55.945 56.287 0.004 0.000 0.958 298 K CB 0.694 33.219 32.500 0.041 0.000 0.984 298 K HN 0.937 nan 8.250 nan 0.000 0.473 299 G N 1.611 110.311 108.800 -0.167 0.000 2.771 299 G HA2 0.166 4.127 3.960 0.001 0.000 0.242 299 G HA3 0.166 4.127 3.960 0.001 0.000 0.242 299 G C -0.143 174.770 174.900 0.022 0.000 1.233 299 G CA -0.440 44.541 45.100 -0.197 0.000 0.858 299 G HN 0.723 nan 8.290 nan 0.000 0.591 300 A N 1.657 124.553 122.820 0.127 0.000 2.483 300 A HA 0.488 4.808 4.320 0.001 0.000 0.238 300 A C -0.795 176.862 177.584 0.122 0.000 1.070 300 A CA -0.622 51.534 52.037 0.197 0.000 0.770 300 A CB -0.242 18.901 19.000 0.238 0.000 1.008 300 A HN 0.703 nan 8.150 nan 0.000 0.497 301 P HA 0.131 nan 4.420 nan 0.000 0.271 301 P C -0.311 177.028 177.300 0.064 0.000 1.244 301 P CA -0.072 63.073 63.100 0.074 0.000 0.793 301 P CB 0.070 31.809 31.700 0.065 0.000 0.984 302 T N 2.459 117.039 114.554 0.045 0.000 2.814 302 T HA 0.146 4.496 4.350 0.001 0.000 0.297 302 T C -1.239 173.472 174.700 0.018 0.000 0.956 302 T CA -0.539 61.576 62.100 0.026 0.000 1.123 302 T CB -0.290 68.584 68.868 0.009 0.000 0.902 302 T HN 0.353 nan 8.240 nan 0.000 0.528 303 P HA -0.116 nan 4.420 nan 0.000 0.220 303 P C 1.233 178.535 177.300 0.004 0.000 1.142 303 P CA 1.859 64.964 63.100 0.007 0.000 0.801 303 P CB -0.250 31.446 31.700 -0.007 0.000 0.764 304 K N -3.753 116.647 120.400 -0.000 0.000 3.529 304 K HA -0.233 4.088 4.320 0.001 0.000 0.313 304 K C 0.806 177.408 176.600 0.003 0.000 1.316 304 K CA 2.005 58.294 56.287 0.003 0.000 0.988 304 K CB -2.966 nan 32.500 nan 0.000 1.252 304 K HN 0.679 nan 8.250 nan 0.000 0.438 305 R N -1.450 119.047 120.500 -0.004 0.000 2.684 305 R HA 0.805 5.145 4.340 0.001 0.000 0.252 305 R C 0.740 177.029 176.300 -0.020 0.000 1.628 305 R CA 0.755 56.857 56.100 0.003 0.000 1.622 305 R CB -1.562 28.746 30.300 0.012 0.000 1.418 305 R HN 2.009 nan 8.270 nan 0.000 0.697 306 I N 1.768 122.307 120.570 -0.053 0.000 3.252 306 I HA 0.203 4.374 4.170 0.001 0.000 0.331 306 I C 0.735 176.733 176.117 -0.199 0.000 1.237 306 I CA 0.986 62.182 61.300 -0.174 0.000 1.436 306 I CB -0.644 37.222 38.000 -0.223 0.000 1.338 306 I HN 0.778 nan 8.210 nan 0.000 0.512 307 E N 5.866 125.927 120.200 -0.231 0.000 2.145 307 E HA 0.635 4.986 4.350 0.001 0.000 0.270 307 E C -1.381 175.086 176.600 -0.221 0.000 0.906 307 E CA -0.598 55.732 56.400 -0.116 0.000 0.761 307 E CB 0.886 30.566 29.700 -0.034 0.000 1.116 307 E HN 0.696 nan 8.360 nan 0.000 0.408 308 Y N 2.144 122.437 120.300 -0.011 0.000 2.316 308 Y HA 0.301 4.852 4.550 0.001 0.000 0.324 308 Y C -1.265 174.631 175.900 -0.007 0.000 1.267 308 Y CA -1.871 56.219 58.100 -0.016 0.000 1.311 308 Y CB 0.300 38.749 38.460 -0.019 0.000 1.267 308 Y HN 0.536 nan 8.280 nan 0.000 0.516 309 P HA 0.152 nan 4.420 nan 0.000 0.274 309 P C -1.149 176.159 177.300 0.013 0.000 1.231 309 P CA -0.403 62.780 63.100 0.138 0.000 0.790 309 P CB 0.932 32.681 31.700 0.083 0.000 0.951 310 L N 1.170 122.383 121.223 -0.018 0.000 2.452 310 L HA 0.366 4.707 4.340 0.001 0.000 0.267 310 L C 1.234 178.048 176.870 -0.094 0.000 1.188 310 L CA 0.192 54.951 54.840 -0.135 0.000 0.821 310 L CB -0.543 41.419 42.059 -0.161 0.000 1.102 310 L HN 0.616 nan 8.230 nan 0.000 0.470 311 K N 1.629 121.954 120.400 -0.125 0.000 2.118 311 K HA 0.660 4.980 4.320 0.001 0.000 0.264 311 K C 1.175 177.700 176.600 -0.125 0.000 1.000 311 K CA 0.121 56.377 56.287 -0.051 0.000 0.929 311 K CB 0.118 32.670 32.500 0.087 0.000 1.021 311 K HN 0.794 nan 8.250 nan 0.000 0.463 312 A N 1.082 123.871 122.820 -0.052 0.000 1.896 312 A HA -0.282 4.038 4.320 0.001 0.000 0.220 312 A C 2.091 179.550 177.584 -0.208 0.000 1.206 312 A CA 2.551 54.522 52.037 -0.110 0.000 0.647 312 A CB -1.090 17.867 19.000 -0.072 0.000 0.828 312 A HN 1.181 nan 8.150 nan 0.000 0.455 313 H N -0.644 118.260 119.070 -0.277 0.000 2.457 313 H HA -0.107 4.450 4.556 0.001 0.000 0.297 313 H C 1.727 176.700 175.328 -0.591 0.000 1.092 313 H CA 1.658 57.395 56.048 -0.517 0.000 1.309 313 H CB -0.615 28.904 29.762 -0.405 0.000 1.382 313 H HN 0.685 nan 8.280 nan 0.000 0.535 314 Q N 0.940 120.153 119.800 -0.979 0.000 2.119 314 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 314 Q C 2.255 177.979 176.000 -0.460 0.000 0.972 314 Q CA 1.164 56.529 55.803 -0.731 0.000 0.847 314 Q CB 0.152 28.541 28.738 -0.582 0.000 0.903 314 Q HN 0.547 nan 8.270 nan 0.000 0.433 315 K N 0.009 120.175 120.400 -0.390 0.000 2.097 315 K HA -0.086 4.234 4.320 0.001 0.000 0.205 315 K C 2.019 178.397 176.600 -0.371 0.000 1.050 315 K CA 1.208 57.305 56.287 -0.317 0.000 0.938 315 K CB 0.018 32.353 32.500 -0.275 0.000 0.718 315 K HN 0.030 nan 8.250 nan 0.000 0.442 316 V N 1.361 121.001 119.914 -0.458 0.000 2.594 316 V HA -0.226 3.894 4.120 0.001 0.000 0.253 316 V C 2.311 178.214 176.094 -0.318 0.000 1.069 316 V CA 1.917 63.939 62.300 -0.463 0.000 1.082 316 V CB -0.770 30.762 31.823 -0.484 0.000 0.680 316 V HN 0.319 nan 8.190 nan 0.000 0.469 317 A N 0.069 122.667 122.820 -0.371 0.000 1.930 317 A HA -0.077 4.243 4.320 0.001 0.000 0.217 317 A C 2.191 179.700 177.584 -0.125 0.000 1.175 317 A CA 1.507 53.428 52.037 -0.193 0.000 0.627 317 A CB -0.418 18.453 19.000 -0.214 0.000 0.815 317 A HN 0.500 nan 8.150 nan 0.000 0.443 318 I N -0.647 119.820 120.570 -0.172 0.000 2.202 318 I HA -0.284 3.886 4.170 0.001 0.000 0.242 318 I C 2.719 178.773 176.117 -0.105 0.000 1.091 318 I CA 1.357 62.582 61.300 -0.125 0.000 1.368 318 I CB -0.370 37.546 38.000 -0.140 0.000 1.058 318 I HN 0.343 nan 8.210 nan 0.000 0.410 319 M N 0.075 119.585 119.600 -0.149 0.000 2.065 319 M HA -0.219 4.262 4.480 0.001 0.000 0.259 319 M C 2.513 178.796 176.300 -0.028 0.000 1.069 319 M CA 1.869 57.100 55.300 -0.115 0.000 1.110 319 M CB -0.693 31.777 32.600 -0.216 0.000 1.328 319 M HN 0.143 nan 8.290 nan 0.000 0.405 320 R N 0.226 120.723 120.500 -0.005 0.000 2.103 320 R HA -0.177 4.163 4.340 0.001 0.000 0.242 320 R C 1.924 178.237 176.300 0.021 0.000 1.142 320 R CA 1.874 58.002 56.100 0.047 0.000 0.960 320 R CB -0.663 29.690 30.300 0.088 0.000 0.858 320 R HN 0.419 nan 8.270 nan 0.000 0.439 321 N N 0.208 118.910 118.700 0.004 0.000 2.084 321 N HA -0.118 4.622 4.740 0.001 0.000 0.190 321 N C 1.695 177.216 175.510 0.018 0.000 1.030 321 N CA 1.125 54.179 53.050 0.006 0.000 0.849 321 N CB -0.018 38.464 38.487 -0.008 0.000 1.012 321 N HN 0.055 nan 8.380 nan 0.000 0.423 322 I N 1.384 121.959 120.570 0.010 0.000 2.127 322 I HA -0.243 3.927 4.170 0.001 0.000 0.241 322 I C 1.886 178.039 176.117 0.061 0.000 1.075 322 I CA 1.494 62.807 61.300 0.022 0.000 1.334 322 I CB -1.289 36.713 38.000 0.002 0.000 1.040 322 I HN 0.335 nan 8.210 nan 0.000 0.405 323 E N 0.750 120.996 120.200 0.076 0.000 2.085 323 E HA -0.256 4.094 4.350 0.001 0.000 0.194 323 E C 2.214 178.941 176.600 0.211 0.000 0.994 323 E CA 1.415 57.900 56.400 0.142 0.000 0.801 323 E CB -0.101 29.676 29.700 0.128 0.000 0.743 323 E HN 0.423 nan 8.360 nan 0.000 0.453 324 K N 0.331 120.787 120.400 0.093 0.000 2.002 324 K HA -0.080 4.240 4.320 0.001 0.000 0.209 324 K C 2.125 178.825 176.600 0.166 0.000 1.048 324 K CA 1.433 57.776 56.287 0.094 0.000 0.930 324 K CB -0.008 32.498 32.500 0.010 0.000 0.714 324 K HN 0.068 nan 8.250 nan 0.000 0.438 325 M N 0.006 119.667 119.600 0.102 0.000 2.229 325 M HA -0.124 4.357 4.480 0.001 0.000 0.264 325 M C 1.989 178.338 176.300 0.083 0.000 1.063 325 M CA 0.908 56.256 55.300 0.080 0.000 1.114 325 M CB -0.131 32.498 32.600 0.049 0.000 1.387 325 M HN 0.116 nan 8.290 nan 0.000 0.420 326 L N 0.387 121.668 121.223 0.096 0.000 2.093 326 L HA 0.013 4.353 4.340 0.001 0.000 0.208 326 L C 2.311 179.220 176.870 0.066 0.000 1.085 326 L CA 1.692 56.577 54.840 0.076 0.000 0.755 326 L CB -1.060 41.048 42.059 0.081 0.000 0.904 326 L HN 0.233 nan 8.230 nan 0.000 0.435 327 G N -1.603 107.263 108.800 0.110 0.000 2.534 327 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 327 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 327 G C 1.421 176.314 174.900 -0.012 0.000 1.128 327 G CA 0.278 45.354 45.100 -0.039 0.000 0.784 327 G HN 0.349 nan 8.290 nan 0.000 0.542 328 E N 0.918 121.152 120.200 0.057 0.000 2.042 328 E HA 0.051 4.402 4.350 0.001 0.000 0.189 328 E C 2.974 179.587 176.600 0.022 0.000 0.974 328 E CA 0.878 57.305 56.400 0.044 0.000 0.806 328 E CB -0.576 29.159 29.700 0.059 0.000 0.769 328 E HN 0.281 nan 8.360 nan 0.000 0.451 329 A N 1.709 124.544 122.820 0.025 0.000 1.865 329 A HA -0.157 4.163 4.320 0.001 0.000 0.217 329 A C 2.330 179.917 177.584 0.006 0.000 1.191 329 A CA 1.349 53.396 52.037 0.017 0.000 0.623 329 A CB -0.873 18.139 19.000 0.021 0.000 0.826 329 A HN 0.194 nan 8.150 nan 0.000 0.444 330 L N -1.076 120.146 121.223 -0.001 0.000 2.465 330 L HA 0.073 4.414 4.340 0.001 0.000 0.224 330 L C 1.867 178.723 176.870 -0.024 0.000 1.145 330 L CA 0.527 55.360 54.840 -0.013 0.000 0.834 330 L CB -0.701 41.346 42.059 -0.019 0.000 0.944 330 L HN 0.634 nan 8.230 nan 0.000 0.451 331 G N 1.163 109.949 108.800 -0.024 0.000 2.180 331 G HA2 -0.364 3.596 3.960 0.001 0.000 0.263 331 G HA3 -0.364 3.596 3.960 0.001 0.000 0.263 331 G C 0.054 174.924 174.900 -0.050 0.000 0.989 331 G CA 0.702 45.786 45.100 -0.027 0.000 0.692 331 G HN 0.544 nan 8.290 nan 0.000 0.526 332 N N -0.943 117.711 118.700 -0.077 0.000 2.616 332 N HA 0.429 5.170 4.740 0.001 0.000 0.281 332 N C -1.244 174.165 175.510 -0.168 0.000 1.145 332 N CA -1.077 51.908 53.050 -0.109 0.000 0.919 332 N CB 1.682 40.119 38.487 -0.084 0.000 1.509 332 N HN -0.108 nan 8.380 nan 0.000 0.537 333 P HA -0.139 nan 4.420 nan 0.000 0.225 333 P C 0.402 177.569 177.300 -0.222 0.000 1.148 333 P CA 1.021 63.883 63.100 -0.397 0.000 0.779 333 P CB 0.484 31.866 31.700 -0.531 0.000 0.780 334 Q N 0.361 120.030 119.800 -0.219 0.000 2.230 334 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 334 Q C 1.942 177.881 176.000 -0.102 0.000 0.963 334 Q CA 1.117 56.795 55.803 -0.209 0.000 0.866 334 Q CB -0.577 28.033 28.738 -0.214 0.000 0.931 334 Q HN 0.506 nan 8.270 nan 0.000 0.452 335 E N 0.555 120.708 120.200 -0.078 0.000 2.478 335 E HA -0.020 4.331 4.350 0.001 0.000 0.194 335 E C 1.657 178.253 176.600 -0.006 0.000 1.045 335 E CA -0.054 56.324 56.400 -0.036 0.000 0.868 335 E CB 0.343 30.023 29.700 -0.034 0.000 0.885 335 E HN 0.014 nan 8.360 nan 0.000 0.505 336 V N 0.615 120.528 119.914 -0.002 0.000 2.282 336 V HA -0.280 3.840 4.120 0.001 0.000 0.249 336 V C 2.325 178.460 176.094 0.068 0.000 1.057 336 V CA 2.134 64.462 62.300 0.047 0.000 1.032 336 V CB -0.946 30.933 31.823 0.093 0.000 0.645 336 V HN 0.527 nan 8.190 nan 0.000 0.447 337 G N 0.201 109.046 108.800 0.075 0.000 2.433 337 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 337 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 337 G C -0.156 174.778 174.900 0.057 0.000 1.186 337 G CA 1.119 46.267 45.100 0.081 0.000 0.779 337 G HN 0.514 nan 8.290 nan 0.000 0.543 338 P HA -0.098 nan 4.420 nan 0.000 0.216 338 P C 1.976 179.297 177.300 0.034 0.000 1.153 338 P CA 0.598 63.716 63.100 0.031 0.000 0.858 338 P CB -0.067 31.643 31.700 0.016 0.000 0.789 339 L N -1.364 119.880 121.223 0.034 0.000 2.093 339 L HA -0.094 4.246 4.340 0.001 0.000 0.208 339 L C 2.166 179.065 176.870 0.047 0.000 1.085 339 L CA 1.600 56.462 54.840 0.036 0.000 0.755 339 L CB -1.127 40.951 42.059 0.032 0.000 0.904 339 L HN -0.106 nan 8.230 nan 0.000 0.435 340 L N -0.790 120.465 121.223 0.053 0.000 2.056 340 L HA -0.188 4.152 4.340 0.001 0.000 0.207 340 L C 2.292 179.200 176.870 0.063 0.000 1.078 340 L CA 1.083 55.958 54.840 0.058 0.000 0.749 340 L CB -0.711 41.388 42.059 0.066 0.000 0.901 340 L HN 0.363 nan 8.230 nan 0.000 0.433 341 N N -0.575 118.161 118.700 0.060 0.000 2.188 341 N HA -0.138 4.603 4.740 0.001 0.000 0.184 341 N C 1.780 177.326 175.510 0.059 0.000 1.018 341 N CA 1.789 54.875 53.050 0.059 0.000 0.858 341 N CB -0.256 38.261 38.487 0.050 0.000 0.989 341 N HN 0.286 nan 8.380 nan 0.000 0.426 342 T N 1.501 116.086 114.554 0.051 0.000 2.833 342 T HA -0.053 4.297 4.350 0.001 0.000 0.269 342 T C 1.967 176.705 174.700 0.064 0.000 1.054 342 T CA 0.809 62.937 62.100 0.047 0.000 1.135 342 T CB -0.003 68.887 68.868 0.038 0.000 0.869 342 T HN 0.215 nan 8.240 nan 0.000 0.466 343 M N -0.234 119.415 119.600 0.082 0.000 2.200 343 M HA 0.091 4.571 4.480 0.001 0.000 0.265 343 M C 1.777 178.199 176.300 0.203 0.000 1.066 343 M CA 1.468 56.842 55.300 0.124 0.000 1.127 343 M CB -0.076 32.587 32.600 0.104 0.000 1.379 343 M HN 0.256 nan 8.290 nan 0.000 0.420 344 I N -0.992 119.680 120.570 0.171 0.000 2.927 344 I HA -0.072 4.099 4.170 0.001 0.000 0.268 344 I C 0.487 176.684 176.117 0.133 0.000 1.153 344 I CA 0.158 61.588 61.300 0.218 0.000 1.459 344 I CB 0.066 38.160 38.000 0.156 0.000 1.149 344 I HN -0.014 nan 8.210 nan 0.000 0.443 345 K N 2.027 122.476 120.400 0.083 0.000 2.466 345 K HA 0.069 4.389 4.320 0.001 0.000 0.278 345 K C 1.040 177.656 176.600 0.025 0.000 1.048 345 K CA 0.896 57.212 56.287 0.049 0.000 1.088 345 K CB -0.063 32.459 32.500 0.037 0.000 0.884 345 K HN 0.452 nan 8.250 nan 0.000 0.478 346 G N 2.973 111.781 108.800 0.013 0.000 2.166 346 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 346 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 346 G C 0.728 175.597 174.900 -0.052 0.000 0.986 346 G CA 0.698 45.791 45.100 -0.013 0.000 0.683 346 G HN 0.730 nan 8.290 nan 0.000 0.527 347 R N -2.499 117.958 120.500 -0.071 0.000 2.428 347 R HA 0.258 4.599 4.340 0.001 0.000 0.193 347 R C 1.226 177.304 176.300 -0.370 0.000 0.852 347 R CA 0.574 56.534 56.100 -0.235 0.000 1.055 347 R CB 0.339 30.479 30.300 -0.267 0.000 1.343 347 R HN 0.368 nan 8.270 nan 0.000 0.655 348 Y N 1.253 121.558 120.300 0.008 0.000 2.500 348 Y HA 0.207 4.758 4.550 0.001 0.000 0.246 348 Y C 0.234 176.140 175.900 0.010 0.000 1.146 348 Y CA -0.929 57.176 58.100 0.008 0.000 1.230 348 Y CB 0.401 38.866 38.460 0.009 0.000 1.214 348 Y HN 0.126 nan 8.280 nan 0.000 0.526 349 N N 0.000 118.772 118.700 0.120 0.000 1.763 349 N HA 0.000 4.740 4.740 0.001 0.000 0.220 349 N CA 0.000 53.101 53.050 0.085 0.000 0.885 349 N CB 0.000 38.533 38.487 0.077 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667