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 2bzn_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.520 174.600 -0.134 0.000 1.055 9 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 9 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 10 L N 2.666 123.805 121.223 -0.140 0.000 2.341 10 L HA 0.650 4.997 4.340 0.011 0.000 0.278 10 L C -0.278 176.457 176.870 -0.224 0.000 1.005 10 L CA -0.756 53.986 54.840 -0.164 0.000 0.818 10 L CB 1.452 43.407 42.059 -0.173 0.000 1.259 10 L HN 0.416 nan 8.230 nan 0.000 0.418 11 D N 0.970 121.237 120.400 -0.222 0.000 2.385 11 D HA 0.245 4.892 4.640 0.011 0.000 0.254 11 D C 0.817 176.970 176.300 -0.246 0.000 1.053 11 D CA -0.437 53.383 54.000 -0.302 0.000 0.992 11 D CB 1.542 42.230 40.800 -0.185 0.000 1.145 11 D HN 0.221 nan 8.370 nan 0.000 0.523 12 F N 0.834 120.730 119.950 -0.090 0.000 2.154 12 F HA -0.181 4.351 4.527 0.009 0.000 0.301 12 F C 2.336 178.083 175.800 -0.088 0.000 1.087 12 F CA 1.172 59.112 58.000 -0.099 0.000 1.274 12 F CB -0.634 38.333 39.000 -0.055 0.000 1.009 12 F HN 0.378 nan 8.300 nan 0.000 0.485 13 K N -0.426 120.036 120.400 0.104 0.000 2.439 13 K HA -0.080 4.247 4.320 0.011 0.000 0.197 13 K C 0.852 177.456 176.600 0.006 0.000 1.041 13 K CA 1.486 57.804 56.287 0.051 0.000 0.970 13 K CB -0.316 32.206 32.500 0.037 0.000 0.773 13 K HN 0.155 nan 8.250 nan 0.000 0.479 14 D N 1.596 121.977 120.400 -0.031 0.000 2.347 14 D HA -0.017 4.630 4.640 0.011 0.000 0.213 14 D C 0.656 176.925 176.300 -0.053 0.000 0.985 14 D CA 0.615 54.584 54.000 -0.051 0.000 0.879 14 D CB 0.542 41.293 40.800 -0.082 0.000 0.919 14 D HN 0.248 nan 8.370 nan 0.000 0.526 15 V N -1.961 117.916 119.914 -0.061 0.000 3.040 15 V HA 0.660 4.787 4.120 0.011 0.000 0.312 15 V C -0.696 175.425 176.094 0.045 0.000 1.115 15 V CA -1.036 61.236 62.300 -0.047 0.000 0.998 15 V CB 2.548 34.203 31.823 -0.280 0.000 1.042 15 V HN -0.193 nan 8.190 nan 0.000 0.433 16 L N 1.790 123.085 121.223 0.120 0.000 2.333 16 L HA 0.646 4.993 4.340 0.011 0.000 0.263 16 L C -1.107 175.919 176.870 0.261 0.000 1.014 16 L CA -0.882 54.045 54.840 0.145 0.000 0.820 16 L CB 2.179 44.277 42.059 0.066 0.000 1.352 16 L HN 0.519 nan 8.230 nan 0.000 0.421 17 L N 1.747 123.089 121.223 0.199 0.000 2.292 17 L HA 0.416 4.763 4.340 0.011 0.000 0.284 17 L C 0.336 177.226 176.870 0.033 0.000 1.065 17 L CA 0.047 54.961 54.840 0.122 0.000 0.806 17 L CB 0.853 42.960 42.059 0.080 0.000 1.175 17 L HN 0.439 nan 8.230 nan 0.000 0.431 18 R N 4.710 125.220 120.500 0.016 0.000 2.442 18 R HA 0.262 4.609 4.340 0.011 0.000 0.291 18 R C -2.269 174.031 176.300 0.000 0.000 1.069 18 R CA -1.364 54.738 56.100 0.003 0.000 1.022 18 R CB 0.631 30.935 30.300 0.007 0.000 0.976 18 R HN 0.337 nan 8.270 nan 0.000 0.443 19 P HA 0.125 nan 4.420 nan 0.000 0.272 19 P C -1.232 176.099 177.300 0.051 0.000 1.223 19 P CA 0.030 63.160 63.100 0.050 0.000 0.784 19 P CB 0.753 32.489 31.700 0.061 0.000 0.923 20 K N 0.503 120.944 120.400 0.068 0.000 2.508 20 K HA 0.365 4.691 4.320 0.011 0.000 0.260 20 K C -0.258 176.368 176.600 0.043 0.000 0.949 20 K CA -1.011 55.301 56.287 0.042 0.000 0.834 20 K CB 2.609 35.123 32.500 0.025 0.000 1.365 20 K HN 0.311 nan 8.250 nan 0.000 0.437 21 R N 1.447 121.964 120.500 0.029 0.000 2.538 21 R HA 0.060 4.407 4.340 0.011 0.000 0.282 21 R C -0.535 175.775 176.300 0.016 0.000 1.009 21 R CA 0.542 56.655 56.100 0.022 0.000 1.063 21 R CB 0.323 30.632 30.300 0.015 0.000 0.945 21 R HN 0.761 nan 8.270 nan 0.000 0.414 22 S N 1.220 116.926 115.700 0.011 0.000 2.627 22 S HA 0.249 4.726 4.470 0.011 0.000 0.283 22 S C -0.086 174.512 174.600 -0.004 0.000 1.127 22 S CA -0.783 57.418 58.200 0.002 0.000 0.863 22 S CB 2.081 65.281 63.200 -0.001 0.000 1.121 22 S HN 0.533 nan 8.310 nan 0.000 0.479 23 T N 0.867 115.416 114.554 -0.008 0.000 3.132 23 T HA 0.342 4.698 4.350 0.011 0.000 0.274 23 T C 0.054 174.744 174.700 -0.015 0.000 1.011 23 T CA -0.176 61.918 62.100 -0.010 0.000 0.899 23 T CB -0.622 68.240 68.868 -0.009 0.000 1.089 23 T HN 0.455 nan 8.240 nan 0.000 0.543 24 L N 2.033 123.244 121.223 -0.019 0.000 2.492 24 L HA 0.268 4.615 4.340 0.011 0.000 0.280 24 L C 1.382 178.236 176.870 -0.026 0.000 1.240 24 L CA 0.741 55.566 54.840 -0.025 0.000 0.831 24 L CB 0.603 42.643 42.059 -0.032 0.000 1.100 24 L HN 0.045 nan 8.230 nan 0.000 0.505 25 K N 0.247 120.631 120.400 -0.027 0.000 1.991 25 K HA 0.093 4.420 4.320 0.011 0.000 0.208 25 K C 0.820 177.402 176.600 -0.031 0.000 1.038 25 K CA 1.067 57.339 56.287 -0.025 0.000 0.943 25 K CB -0.240 32.246 32.500 -0.023 0.000 0.736 25 K HN 0.611 nan 8.250 nan 0.000 0.440 26 S N -1.424 114.255 115.700 -0.034 0.000 3.081 26 S HA 0.309 4.786 4.470 0.011 0.000 0.316 26 S C 0.058 174.628 174.600 -0.050 0.000 1.089 26 S CA -0.789 57.386 58.200 -0.042 0.000 0.897 26 S CB 0.725 63.905 63.200 -0.034 0.000 1.358 26 S HN 0.273 nan 8.310 nan 0.000 0.678 27 R N 0.291 120.759 120.500 -0.054 0.000 2.334 27 R HA 0.407 4.754 4.340 0.011 0.000 0.212 27 R C 1.236 177.515 176.300 -0.036 0.000 0.897 27 R CA 0.552 56.619 56.100 -0.055 0.000 1.056 27 R CB -0.382 29.874 30.300 -0.073 0.000 1.046 27 R HN 0.288 nan 8.270 nan 0.000 0.513 28 S N 1.563 117.246 115.700 -0.029 0.000 2.461 28 S HA -0.021 4.456 4.470 0.011 0.000 0.228 28 S C 0.994 175.581 174.600 -0.022 0.000 1.005 28 S CA 0.669 58.857 58.200 -0.020 0.000 0.942 28 S CB 0.058 63.249 63.200 -0.016 0.000 0.776 28 S HN 0.347 nan 8.310 nan 0.000 0.514 29 E N 1.268 121.452 120.200 -0.027 0.000 2.472 29 E HA 0.028 4.385 4.350 0.011 0.000 0.200 29 E C 0.252 176.833 176.600 -0.032 0.000 1.046 29 E CA 0.160 56.542 56.400 -0.028 0.000 0.871 29 E CB -0.410 29.272 29.700 -0.030 0.000 0.806 29 E HN 0.270 nan 8.360 nan 0.000 0.533 30 V N 2.644 122.539 119.914 -0.032 0.000 2.488 30 V HA 0.052 4.179 4.120 0.011 0.000 0.277 30 V C 0.032 176.102 176.094 -0.039 0.000 1.046 30 V CA -0.557 61.722 62.300 -0.036 0.000 0.986 30 V CB 1.243 33.045 31.823 -0.034 0.000 0.989 30 V HN -0.056 nan 8.190 nan 0.000 0.475 31 D N 4.195 124.564 120.400 -0.052 0.000 2.373 31 D HA 0.324 4.971 4.640 0.011 0.000 0.227 31 D C 0.642 176.892 176.300 -0.083 0.000 1.091 31 D CA -0.222 53.742 54.000 -0.060 0.000 0.840 31 D CB 1.397 42.158 40.800 -0.066 0.000 1.060 31 D HN 0.408 nan 8.370 nan 0.000 0.502 32 L N 2.192 123.370 121.223 -0.075 0.000 2.558 32 L HA 0.099 4.446 4.340 0.011 0.000 0.225 32 L C 1.007 177.802 176.870 -0.125 0.000 1.128 32 L CA 0.246 55.022 54.840 -0.108 0.000 0.868 32 L CB -0.109 41.913 42.059 -0.062 0.000 1.006 32 L HN 0.302 nan 8.230 nan 0.000 0.454 33 T N 1.750 116.242 114.554 -0.104 0.000 2.916 33 T HA 0.188 4.545 4.350 0.011 0.000 0.303 33 T C 0.426 175.006 174.700 -0.200 0.000 1.025 33 T CA 0.018 62.043 62.100 -0.126 0.000 1.142 33 T CB 0.594 69.397 68.868 -0.109 0.000 0.947 33 T HN 0.096 nan 8.240 nan 0.000 0.544 34 R N 1.634 121.978 120.500 -0.260 0.000 2.854 34 R HA 0.609 4.956 4.340 0.011 0.000 0.271 34 R C -0.839 175.167 176.300 -0.490 0.000 0.996 34 R CA -0.756 55.068 56.100 -0.460 0.000 0.961 34 R CB 2.107 31.945 30.300 -0.769 0.000 1.182 34 R HN 0.502 nan 8.270 nan 0.000 0.479 35 S N 1.587 116.957 115.700 -0.550 0.000 2.519 35 S HA 0.672 5.149 4.470 0.011 0.000 0.309 35 S C -1.190 173.189 174.600 -0.369 0.000 1.100 35 S CA -0.511 57.477 58.200 -0.353 0.000 1.059 35 S CB 0.669 63.754 63.200 -0.192 0.000 1.008 35 S HN 0.275 nan 8.310 nan 0.000 0.478 36 F N 1.044 120.996 119.950 0.003 0.000 2.576 36 F HA 0.567 5.101 4.527 0.011 0.000 0.313 36 F C 0.364 175.914 175.800 -0.417 0.000 1.078 36 F CA -1.027 56.844 58.000 -0.215 0.000 0.921 36 F CB 2.026 40.744 39.000 -0.470 0.000 1.232 36 F HN 0.330 nan 8.300 nan 0.000 0.459 37 S N 2.440 118.062 115.700 -0.129 0.000 2.498 37 S HA 0.634 5.110 4.470 0.011 0.000 0.317 37 S C -1.078 173.440 174.600 -0.137 0.000 1.090 37 S CA -0.505 57.593 58.200 -0.170 0.000 1.089 37 S CB 0.491 63.696 63.200 0.007 0.000 0.997 37 S HN 0.252 nan 8.310 nan 0.000 0.470 38 F N 2.219 122.277 119.950 0.180 0.000 2.396 38 F HA 0.458 4.992 4.527 0.011 0.000 0.343 38 F C 1.827 177.711 175.800 0.140 0.000 1.104 38 F CA -1.092 57.002 58.000 0.156 0.000 1.161 38 F CB 0.646 39.695 39.000 0.082 0.000 1.146 38 F HN 0.576 nan 8.300 nan 0.000 0.522 39 R N 1.354 122.062 120.500 0.346 0.000 2.083 39 R HA -0.161 4.186 4.340 0.011 0.000 0.237 39 R C 1.161 177.551 176.300 0.149 0.000 1.137 39 R CA 1.861 58.083 56.100 0.203 0.000 0.951 39 R CB 0.034 30.436 30.300 0.170 0.000 0.851 39 R HN 0.630 nan 8.270 nan 0.000 0.434 40 N N -0.762 118.027 118.700 0.147 0.000 2.499 40 N HA -0.064 4.682 4.740 0.011 0.000 0.182 40 N C 1.678 177.241 175.510 0.087 0.000 1.034 40 N CA 1.277 54.381 53.050 0.090 0.000 0.882 40 N CB 0.094 38.614 38.487 0.055 0.000 1.125 40 N HN 0.226 nan 8.380 nan 0.000 0.436 41 S N 0.856 116.622 115.700 0.110 0.000 2.461 41 S HA 0.014 4.491 4.470 0.011 0.000 0.228 41 S C 0.673 175.340 174.600 0.111 0.000 1.005 41 S CA 0.529 58.785 58.200 0.093 0.000 0.942 41 S CB 0.038 63.274 63.200 0.060 0.000 0.776 41 S HN 0.053 nan 8.310 nan 0.000 0.514 42 K N -0.316 120.174 120.400 0.149 0.000 3.349 42 K HA -0.122 4.205 4.320 0.011 0.000 0.310 42 K C -0.492 176.187 176.600 0.131 0.000 1.267 42 K CA 1.066 57.428 56.287 0.125 0.000 0.920 42 K CB -2.024 30.524 32.500 0.080 0.000 1.240 42 K HN 0.557 nan 8.250 nan 0.000 0.453 43 Q N 0.537 120.456 119.800 0.199 0.000 2.256 43 Q HA 0.366 4.713 4.340 0.011 0.000 0.232 43 Q C 0.796 176.932 176.000 0.227 0.000 0.965 43 Q CA 0.124 56.047 55.803 0.199 0.000 0.908 43 Q CB 1.087 29.925 28.738 0.166 0.000 1.209 43 Q HN 0.361 nan 8.270 nan 0.000 0.489 44 T N -1.815 112.851 114.554 0.185 0.000 2.888 44 T HA 0.600 4.957 4.350 0.011 0.000 0.284 44 T C -1.032 173.856 174.700 0.314 0.000 1.017 44 T CA -0.728 61.445 62.100 0.122 0.000 1.022 44 T CB 1.086 69.996 68.868 0.070 0.000 1.013 44 T HN 0.487 nan 8.240 nan 0.000 0.465 45 Y N 1.087 121.471 120.300 0.140 0.000 2.409 45 Y HA 0.658 5.215 4.550 0.011 0.000 0.343 45 Y C -0.739 175.279 175.900 0.197 0.000 0.973 45 Y CA -0.730 57.600 58.100 0.383 0.000 1.064 45 Y CB 2.205 41.061 38.460 0.659 0.000 1.207 45 Y HN 0.841 nan 8.280 nan 0.000 0.452 46 S N 4.010 119.446 115.700 -0.441 0.000 2.707 46 S HA 0.874 5.351 4.470 0.011 0.000 0.303 46 S C -0.602 173.582 174.600 -0.694 0.000 1.132 46 S CA 0.215 58.089 58.200 -0.543 0.000 1.046 46 S CB 0.644 63.726 63.200 -0.198 0.000 1.004 46 S HN 1.351 nan 8.310 nan 0.000 0.483 47 G N 1.712 110.034 108.800 -0.796 0.000 2.342 47 G HA2 0.395 4.362 3.960 0.011 0.000 0.297 47 G HA3 0.395 4.362 3.960 0.011 0.000 0.297 47 G C -1.678 173.196 174.900 -0.042 0.000 1.313 47 G CA -0.513 44.380 45.100 -0.344 0.000 0.830 47 G HN 0.683 nan 8.290 nan 0.000 0.506 48 V N 2.384 122.339 119.914 0.069 0.000 2.405 48 V HA 0.329 4.456 4.120 0.011 0.000 0.264 48 V C -1.485 174.757 176.094 0.245 0.000 1.048 48 V CA -0.890 61.478 62.300 0.114 0.000 0.966 48 V CB 1.317 33.209 31.823 0.115 0.000 1.015 48 V HN 0.549 nan 8.190 nan 0.000 0.477 49 P HA 0.271 nan 4.420 nan 0.000 0.228 49 P C -0.336 177.241 177.300 0.462 0.000 1.748 49 P CA 0.200 63.450 63.100 0.250 0.000 0.909 49 P CB -0.067 31.507 31.700 -0.211 0.000 1.882 50 I N 1.335 122.147 120.570 0.403 0.000 2.404 50 I HA 0.400 4.577 4.170 0.011 0.000 0.293 50 I C 0.393 176.679 176.117 0.282 0.000 0.992 50 I CA -1.062 60.432 61.300 0.322 0.000 1.149 50 I CB 2.031 40.177 38.000 0.243 0.000 1.315 50 I HN -0.120 nan 8.210 nan 0.000 0.446 51 I N 5.467 126.164 120.570 0.212 0.000 2.389 51 I HA 0.456 4.633 4.170 0.011 0.000 0.288 51 I C 0.362 176.559 176.117 0.134 0.000 0.999 51 I CA -0.726 60.687 61.300 0.189 0.000 1.129 51 I CB 1.882 39.911 38.000 0.049 0.000 1.288 51 I HN 0.579 nan 8.210 nan 0.000 0.444 52 A N 5.100 128.008 122.820 0.147 0.000 2.492 52 A HA 0.595 4.922 4.320 0.011 0.000 0.254 52 A C 0.637 178.281 177.584 0.099 0.000 1.091 52 A CA -0.223 51.872 52.037 0.097 0.000 0.768 52 A CB 0.114 19.162 19.000 0.081 0.000 1.028 52 A HN 0.860 nan 8.150 nan 0.000 0.498 53 A N 3.190 126.059 122.820 0.081 0.000 2.445 53 A HA 0.322 4.649 4.320 0.011 0.000 0.242 53 A C 1.014 178.654 177.584 0.093 0.000 1.075 53 A CA -0.105 51.982 52.037 0.084 0.000 0.777 53 A CB 0.045 19.100 19.000 0.091 0.000 1.013 53 A HN 1.005 nan 8.150 nan 0.000 0.493 54 N N 2.363 121.118 118.700 0.090 0.000 2.482 54 N HA 0.010 4.757 4.740 0.011 0.000 0.220 54 N C -0.283 175.291 175.510 0.106 0.000 1.255 54 N CA 0.222 53.334 53.050 0.102 0.000 0.850 54 N CB -0.372 38.172 38.487 0.094 0.000 1.127 54 N HN 0.654 nan 8.380 nan 0.000 0.475 55 M N 0.890 120.548 119.600 0.096 0.000 2.255 55 M HA 0.030 4.517 4.480 0.011 0.000 0.336 55 M C 1.169 177.483 176.300 0.024 0.000 1.135 55 M CA -0.550 54.786 55.300 0.061 0.000 1.145 55 M CB 0.888 33.541 32.600 0.089 0.000 1.473 55 M HN 0.014 nan 8.290 nan 0.000 0.462 56 D N -0.088 120.251 120.400 -0.102 0.000 2.310 56 D HA -0.133 4.513 4.640 0.011 0.000 0.212 56 D C 1.339 177.481 176.300 -0.264 0.000 0.965 56 D CA 1.545 55.305 54.000 -0.401 0.000 0.879 56 D CB -0.553 40.010 40.800 -0.396 0.000 0.921 56 D HN 0.743 nan 8.370 nan 0.000 0.510 57 T N -3.065 111.411 114.554 -0.131 0.000 3.060 57 T HA 0.243 4.599 4.350 0.011 0.000 0.249 57 T C 1.676 176.399 174.700 0.037 0.000 1.079 57 T CA 0.070 62.149 62.100 -0.036 0.000 1.013 57 T CB 0.345 69.207 68.868 -0.010 0.000 0.975 57 T HN 0.065 nan 8.240 nan 0.000 0.518 58 V N 0.495 120.446 119.914 0.061 0.000 2.996 58 V HA 0.424 4.551 4.120 0.011 0.000 0.235 58 V C 1.945 178.082 176.094 0.071 0.000 1.205 58 V CA 0.505 62.840 62.300 0.059 0.000 1.225 58 V CB -0.351 31.512 31.823 0.066 0.000 0.995 58 V HN 0.517 nan 8.190 nan 0.000 0.484 59 G N 2.877 111.739 108.800 0.103 0.000 3.343 59 G HA2 0.377 4.344 3.960 0.011 0.000 0.264 59 G HA3 0.377 4.344 3.960 0.011 0.000 0.264 59 G C 0.349 175.254 174.900 0.007 0.000 0.884 59 G CA 0.572 45.712 45.100 0.066 0.000 1.916 59 G HN 0.491 nan 8.290 nan 0.000 0.618 60 T N -2.448 112.108 114.554 0.003 0.000 2.952 60 T HA 0.484 4.841 4.350 0.011 0.000 0.286 60 T C 0.938 175.533 174.700 -0.176 0.000 1.024 60 T CA -0.766 61.319 62.100 -0.026 0.000 1.029 60 T CB 1.255 70.190 68.868 0.112 0.000 1.094 60 T HN -0.033 nan 8.240 nan 0.000 0.515 61 F N 0.655 120.443 119.950 -0.270 0.000 2.234 61 F HA 0.105 4.639 4.527 0.012 0.000 0.299 61 F C 2.344 177.998 175.800 -0.243 0.000 1.087 61 F CA 0.868 58.462 58.000 -0.676 0.000 1.340 61 F CB -0.970 37.383 39.000 -1.078 0.000 1.031 61 F HN 0.610 nan 8.300 nan 0.000 0.500 62 E N -0.671 119.591 120.200 0.104 0.000 2.106 62 E HA -0.208 4.149 4.350 0.011 0.000 0.192 62 E C 2.102 178.757 176.600 0.090 0.000 0.984 62 E CA 0.996 57.467 56.400 0.119 0.000 0.806 62 E CB -0.424 29.347 29.700 0.119 0.000 0.750 62 E HN 0.225 nan 8.360 nan 0.000 0.458 63 M N 0.631 120.267 119.600 0.060 0.000 2.086 63 M HA -0.065 4.422 4.480 0.011 0.000 0.261 63 M C 2.050 178.387 176.300 0.061 0.000 1.067 63 M CA 1.851 57.176 55.300 0.041 0.000 1.116 63 M CB -0.571 32.044 32.600 0.025 0.000 1.348 63 M HN 0.106 nan 8.290 nan 0.000 0.407 64 A N -0.111 122.744 122.820 0.058 0.000 1.940 64 A HA -0.229 4.098 4.320 0.011 0.000 0.219 64 A C 2.201 179.883 177.584 0.164 0.000 1.176 64 A CA 2.060 54.157 52.037 0.100 0.000 0.631 64 A CB -0.773 18.273 19.000 0.077 0.000 0.814 64 A HN 0.605 nan 8.150 nan 0.000 0.446 65 K N -0.593 119.921 120.400 0.191 0.000 2.097 65 K HA -0.059 4.268 4.320 0.011 0.000 0.205 65 K C 1.917 178.587 176.600 0.118 0.000 1.050 65 K CA 1.419 57.809 56.287 0.172 0.000 0.938 65 K CB -0.309 32.293 32.500 0.169 0.000 0.718 65 K HN 0.368 nan 8.250 nan 0.000 0.442 66 V N 1.280 121.265 119.914 0.117 0.000 2.323 66 V HA -0.195 3.932 4.120 0.011 0.000 0.244 66 V C 2.141 178.372 176.094 0.228 0.000 1.041 66 V CA 1.264 63.648 62.300 0.140 0.000 1.025 66 V CB -0.297 31.588 31.823 0.104 0.000 0.656 66 V HN 0.150 nan 8.190 nan 0.000 0.451 67 L N -0.512 120.823 121.223 0.186 0.000 2.131 67 L HA -0.147 4.200 4.340 0.011 0.000 0.210 67 L C 2.499 179.519 176.870 0.250 0.000 1.092 67 L CA 1.653 56.630 54.840 0.228 0.000 0.759 67 L CB -1.062 41.081 42.059 0.139 0.000 0.903 67 L HN 0.358 nan 8.230 nan 0.000 0.435 68 C N -0.450 118.954 119.300 0.174 0.000 2.403 68 C HA -0.209 4.257 4.460 0.011 0.000 0.277 68 C C 2.629 177.673 174.990 0.089 0.000 1.248 68 C CA 0.746 59.845 59.018 0.135 0.000 1.762 68 C CB -0.871 26.920 27.740 0.086 0.000 2.014 68 C HN 0.488 nan 8.230 nan 0.000 0.486 69 K N -0.206 120.217 120.400 0.038 0.000 2.283 69 K HA -0.077 4.250 4.320 0.011 0.000 0.202 69 K C 0.909 177.321 176.600 -0.314 0.000 1.048 69 K CA 1.239 57.428 56.287 -0.162 0.000 0.948 69 K CB -0.206 32.135 32.500 -0.264 0.000 0.742 69 K HN 0.517 nan 8.250 nan 0.000 0.458 70 F N 0.611 120.582 119.950 0.035 0.000 2.641 70 F HA 0.144 4.679 4.527 0.013 0.000 0.302 70 F C 0.384 176.222 175.800 0.063 0.000 1.098 70 F CA -0.279 57.744 58.000 0.038 0.000 1.318 70 F CB 0.242 39.260 39.000 0.030 0.000 1.035 70 F HN -0.191 nan 8.300 nan 0.000 0.551 71 S N 0.356 116.184 115.700 0.215 0.000 3.635 71 S HA -0.201 4.276 4.470 0.011 0.000 0.328 71 S C 0.071 174.817 174.600 0.244 0.000 1.135 71 S CA 0.009 58.351 58.200 0.236 0.000 0.942 71 S CB -2.018 61.278 63.200 0.161 0.000 0.930 71 S HN 0.172 nan 8.310 nan 0.000 0.512 72 L N 0.076 121.458 121.223 0.265 0.000 2.416 72 L HA 0.779 5.126 4.340 0.011 0.000 0.262 72 L C 0.152 177.190 176.870 0.280 0.000 1.093 72 L CA -0.002 54.992 54.840 0.256 0.000 0.801 72 L CB 0.449 42.635 42.059 0.212 0.000 1.191 72 L HN 0.330 nan 8.230 nan 0.000 0.459 73 F N -0.438 119.599 119.950 0.146 0.000 2.480 73 F HA 0.544 5.078 4.527 0.011 0.000 0.329 73 F C -0.221 175.635 175.800 0.093 0.000 1.091 73 F CA -0.270 57.808 58.000 0.129 0.000 0.972 73 F CB 1.637 40.679 39.000 0.071 0.000 1.150 73 F HN 0.303 nan 8.300 nan 0.000 0.467 74 T N 4.656 119.263 114.554 0.088 0.000 2.809 74 T HA 0.558 4.914 4.350 0.011 0.000 0.284 74 T C -0.623 174.209 174.700 0.220 0.000 0.992 74 T CA -0.518 61.671 62.100 0.149 0.000 0.957 74 T CB 1.232 70.121 68.868 0.036 0.000 0.942 74 T HN 0.706 nan 8.240 nan 0.000 0.439 75 A N 3.959 126.943 122.820 0.273 0.000 2.343 75 A HA 0.569 4.896 4.320 0.011 0.000 0.305 75 A C 0.434 178.096 177.584 0.129 0.000 1.308 75 A CA -0.480 51.692 52.037 0.225 0.000 0.949 75 A CB -0.213 18.885 19.000 0.163 0.000 1.148 75 A HN 0.724 nan 8.150 nan 0.000 0.545 76 V N 4.316 124.301 119.914 0.119 0.000 2.715 76 V HA 0.143 4.270 4.120 0.011 0.000 0.299 76 V C 0.932 177.037 176.094 0.019 0.000 1.054 76 V CA -0.198 62.089 62.300 -0.022 0.000 1.077 76 V CB 0.175 31.944 31.823 -0.091 0.000 0.972 76 V HN 1.091 nan 8.190 nan 0.000 0.484 77 H N 3.167 122.206 119.070 -0.051 0.000 2.703 77 H HA 0.290 4.853 4.556 0.012 0.000 0.377 77 H C 0.639 175.908 175.328 -0.097 0.000 1.392 77 H CA -0.537 55.460 56.048 -0.085 0.000 1.458 77 H CB 0.322 30.005 29.762 -0.132 0.000 1.529 77 H HN 0.608 nan 8.280 nan 0.000 0.619 78 K N 0.117 120.504 120.400 -0.021 0.000 2.576 78 K HA 0.110 4.437 4.320 0.011 0.000 0.209 78 K C -0.464 175.866 176.600 -0.450 0.000 1.049 78 K CA -0.356 55.806 56.287 -0.208 0.000 1.140 78 K CB 0.109 32.458 32.500 -0.252 0.000 0.871 78 K HN 0.652 nan 8.250 nan 0.000 0.479 79 H N 0.246 119.393 119.070 0.128 0.000 2.510 79 H HA 0.172 4.735 4.556 0.011 0.000 0.266 79 H C -0.938 174.416 175.328 0.044 0.000 1.146 79 H CA -0.437 55.605 56.048 -0.009 0.000 0.993 79 H CB -0.063 29.528 29.762 -0.285 0.000 1.727 79 H HN 0.124 nan 8.280 nan 0.000 0.590 80 Y N 1.604 122.027 120.300 0.205 0.000 2.387 80 Y HA 0.208 4.765 4.550 0.012 0.000 0.330 80 Y C 1.125 177.199 175.900 0.289 0.000 1.133 80 Y CA -0.978 57.220 58.100 0.162 0.000 1.152 80 Y CB 1.236 39.615 38.460 -0.134 0.000 1.215 80 Y HN 0.023 nan 8.280 nan 0.000 0.466 81 S N 1.851 117.829 115.700 0.464 0.000 2.632 81 S HA 0.124 4.601 4.470 0.011 0.000 0.267 81 S C 0.954 175.811 174.600 0.428 0.000 1.276 81 S CA -0.699 57.712 58.200 0.352 0.000 0.998 81 S CB 0.794 64.149 63.200 0.259 0.000 0.953 81 S HN 0.718 nan 8.310 nan 0.000 0.547 82 L N 2.364 123.762 121.223 0.291 0.000 2.079 82 L HA -0.031 4.316 4.340 0.011 0.000 0.210 82 L C 2.345 179.366 176.870 0.252 0.000 1.081 82 L CA 1.612 56.600 54.840 0.247 0.000 0.752 82 L CB -0.921 41.206 42.059 0.114 0.000 0.896 82 L HN 0.720 nan 8.230 nan 0.000 0.433 83 V N -0.582 119.452 119.914 0.199 0.000 2.295 83 V HA -0.344 3.783 4.120 0.011 0.000 0.246 83 V C 2.562 178.754 176.094 0.163 0.000 1.049 83 V CA 2.013 64.406 62.300 0.154 0.000 1.024 83 V CB -0.564 31.330 31.823 0.120 0.000 0.648 83 V HN 0.560 nan 8.190 nan 0.000 0.447 84 Q N -1.546 118.377 119.800 0.206 0.000 2.077 84 Q HA -0.289 4.058 4.340 0.011 0.000 0.206 84 Q C 2.097 178.135 176.000 0.063 0.000 0.989 84 Q CA 2.525 58.420 55.803 0.154 0.000 0.853 84 Q CB -0.287 28.599 28.738 0.248 0.000 0.907 84 Q HN 0.737 nan 8.270 nan 0.000 0.418 85 W N 1.104 122.462 121.300 0.096 0.000 2.355 85 W HA -0.195 4.472 4.660 0.012 0.000 0.309 85 W C 2.396 178.890 176.519 -0.042 0.000 1.206 85 W CA 1.333 58.707 57.345 0.049 0.000 1.284 85 W CB -0.133 29.415 29.460 0.147 0.000 1.145 85 W HN 0.212 nan 8.180 nan 0.000 0.502 86 Q N -0.374 119.569 119.800 0.238 0.000 2.124 86 Q HA -0.217 4.130 4.340 0.011 0.000 0.202 86 Q C 2.096 178.108 176.000 0.021 0.000 0.977 86 Q CA 1.214 57.084 55.803 0.112 0.000 0.850 86 Q CB -0.404 28.388 28.738 0.090 0.000 0.901 86 Q HN 0.232 nan 8.270 nan 0.000 0.429 87 E N 0.512 120.714 120.200 0.003 0.000 2.051 87 E HA -0.182 4.174 4.350 0.011 0.000 0.192 87 E C 1.704 178.225 176.600 -0.133 0.000 0.991 87 E CA 0.950 57.321 56.400 -0.050 0.000 0.799 87 E CB -0.154 29.530 29.700 -0.026 0.000 0.748 87 E HN 0.285 nan 8.360 nan 0.000 0.449 88 F N 1.224 120.921 119.950 -0.423 0.000 2.075 88 F HA -0.177 4.357 4.527 0.012 0.000 0.297 88 F C 2.213 177.786 175.800 -0.380 0.000 1.113 88 F CA 1.871 59.495 58.000 -0.625 0.000 1.218 88 F CB -0.638 37.450 39.000 -1.519 0.000 0.984 88 F HN 0.028 nan 8.300 nan 0.000 0.472 89 A N 0.392 123.037 122.820 -0.291 0.000 1.908 89 A HA -0.068 4.258 4.320 0.011 0.000 0.218 89 A C 2.518 179.951 177.584 -0.251 0.000 1.181 89 A CA 1.775 53.664 52.037 -0.247 0.000 0.627 89 A CB -1.858 17.148 19.000 0.010 0.000 0.818 89 A HN 0.541 nan 8.150 nan 0.000 0.445 90 G N -1.161 107.534 108.800 -0.174 0.000 2.446 90 G HA2 -0.241 3.726 3.960 0.011 0.000 0.217 90 G HA3 -0.241 3.726 3.960 0.011 0.000 0.217 90 G C 1.554 176.342 174.900 -0.186 0.000 1.168 90 G CA 1.010 46.026 45.100 -0.141 0.000 0.771 90 G HN 0.532 nan 8.290 nan 0.000 0.551 91 Q N 0.063 119.716 119.800 -0.245 0.000 2.331 91 Q HA 0.021 4.367 4.340 0.011 0.000 0.203 91 Q C 0.275 176.084 176.000 -0.319 0.000 0.944 91 Q CA 0.639 56.299 55.803 -0.238 0.000 0.892 91 Q CB 0.172 28.790 28.738 -0.200 0.000 0.983 91 Q HN 0.536 nan 8.270 nan 0.000 0.482 92 N N 0.510 118.900 118.700 -0.516 0.000 2.679 92 N HA 0.100 4.847 4.740 0.011 0.000 0.302 92 N C -2.177 173.051 175.510 -0.470 0.000 1.941 92 N CA -0.850 51.856 53.050 -0.573 0.000 0.875 92 N CB 1.139 39.013 38.487 -1.023 0.000 1.278 92 N HN -0.021 nan 8.380 nan 0.000 0.490 93 P HA -0.132 nan 4.420 nan 0.000 0.218 93 P C -0.023 177.187 177.300 -0.151 0.000 1.148 93 P CA 1.290 64.276 63.100 -0.190 0.000 0.822 93 P CB 0.329 31.947 31.700 -0.135 0.000 0.784 94 D N -1.212 119.100 120.400 -0.147 0.000 2.325 94 D HA 0.034 4.681 4.640 0.011 0.000 0.234 94 D C 0.731 176.971 176.300 -0.099 0.000 1.122 94 D CA 0.203 54.138 54.000 -0.110 0.000 0.850 94 D CB -0.536 40.207 40.800 -0.094 0.000 0.921 94 D HN 0.200 nan 8.370 nan 0.000 0.513 95 C N -0.162 119.069 119.300 -0.115 0.000 3.183 95 C HA 0.257 4.724 4.460 0.011 0.000 0.285 95 C C 2.223 177.237 174.990 0.039 0.000 1.313 95 C CA -0.308 58.695 59.018 -0.026 0.000 1.711 95 C CB -0.531 27.219 27.740 0.016 0.000 2.135 95 C HN 0.339 nan 8.230 nan 0.000 0.651 96 L N 1.256 122.482 121.223 0.004 0.000 2.477 96 L HA 0.027 4.373 4.340 0.011 0.000 0.220 96 L C 2.606 179.507 176.870 0.052 0.000 1.106 96 L CA 0.989 55.875 54.840 0.077 0.000 0.851 96 L CB -0.393 41.702 42.059 0.060 0.000 0.994 96 L HN 0.503 nan 8.230 nan 0.000 0.462 97 E N -0.067 120.112 120.200 -0.035 0.000 2.230 97 E HA -0.151 4.206 4.350 0.011 0.000 0.192 97 E C 0.523 177.093 176.600 -0.050 0.000 0.987 97 E CA 0.744 57.121 56.400 -0.039 0.000 0.841 97 E CB -0.072 29.542 29.700 -0.142 0.000 0.783 97 E HN 0.570 nan 8.360 nan 0.000 0.481 98 H N 0.222 119.213 119.070 -0.132 0.000 2.423 98 H HA 0.410 4.973 4.556 0.012 0.000 0.227 98 H C -1.325 173.276 175.328 -1.211 0.000 1.596 98 H CA -0.691 54.998 56.048 -0.600 0.000 1.207 98 H CB 0.505 30.149 29.762 -0.197 0.000 1.595 98 H HN 0.030 nan 8.280 nan 0.000 0.534 99 L N 1.473 122.235 121.223 -0.768 0.000 2.464 99 L HA 0.694 5.041 4.340 0.011 0.000 0.266 99 L C -1.199 175.681 176.870 0.016 0.000 0.965 99 L CA -0.594 54.031 54.840 -0.357 0.000 0.833 99 L CB 1.714 43.808 42.059 0.059 0.000 1.296 99 L HN 0.307 nan 8.230 nan 0.000 0.405 100 A N 3.320 126.279 122.820 0.231 0.000 2.365 100 A HA 0.940 5.266 4.320 0.011 0.000 0.318 100 A C -0.712 177.075 177.584 0.337 0.000 1.091 100 A CA -0.166 52.096 52.037 0.375 0.000 0.763 100 A CB 1.443 20.701 19.000 0.432 0.000 1.248 100 A HN 0.931 nan 8.150 nan 0.000 0.442 101 A N 1.522 124.477 122.820 0.225 0.000 2.331 101 A HA 0.676 5.003 4.320 0.011 0.000 0.283 101 A C 0.326 177.967 177.584 0.095 0.000 1.142 101 A CA -0.219 51.895 52.037 0.127 0.000 0.812 101 A CB 0.216 19.099 19.000 -0.195 0.000 1.074 101 A HN 0.896 nan 8.150 nan 0.000 0.497 102 S N 0.582 116.349 115.700 0.112 0.000 2.537 102 S HA 0.774 5.250 4.470 0.011 0.000 0.301 102 S C -0.138 174.503 174.600 0.069 0.000 1.092 102 S CA -0.539 57.718 58.200 0.094 0.000 1.048 102 S CB 1.539 64.796 63.200 0.094 0.000 1.053 102 S HN 0.984 nan 8.310 nan 0.000 0.501 103 S N 0.499 116.267 115.700 0.114 0.000 2.537 103 S HA 0.711 5.187 4.470 0.011 0.000 0.270 103 S C 0.080 174.780 174.600 0.166 0.000 1.142 103 S CA -0.509 57.776 58.200 0.141 0.000 0.870 103 S CB 1.002 64.350 63.200 0.247 0.000 1.112 103 S HN 0.885 nan 8.310 nan 0.000 0.466 104 G N 0.774 109.621 108.800 0.079 0.000 2.494 104 G HA2 0.384 4.351 3.960 0.011 0.000 0.270 104 G HA3 0.384 4.351 3.960 0.011 0.000 0.270 104 G C 1.057 175.852 174.900 -0.175 0.000 1.423 104 G CA 0.322 45.428 45.100 0.009 0.000 1.055 104 G HN 1.076 nan 8.290 nan 0.000 0.536 105 T N -2.622 111.692 114.554 -0.399 0.000 3.129 105 T HA 0.289 4.646 4.350 0.011 0.000 0.251 105 T C 1.266 175.723 174.700 -0.405 0.000 1.117 105 T CA 0.493 62.017 62.100 -0.960 0.000 1.034 105 T CB -0.204 68.353 68.868 -0.518 0.000 0.968 105 T HN 0.716 nan 8.240 nan 0.000 0.526 106 G N 1.427 110.140 108.800 -0.145 0.000 2.484 106 G HA2 0.312 4.279 3.960 0.011 0.000 0.235 106 G HA3 0.312 4.279 3.960 0.011 0.000 0.235 106 G C 1.080 176.023 174.900 0.072 0.000 1.282 106 G CA 0.040 45.130 45.100 -0.016 0.000 0.857 106 G HN 0.406 nan 8.290 nan 0.000 0.571 107 S N 0.622 116.378 115.700 0.093 0.000 2.383 107 S HA -0.170 4.307 4.470 0.011 0.000 0.227 107 S C 2.440 177.148 174.600 0.180 0.000 1.026 107 S CA 1.617 59.912 58.200 0.158 0.000 0.981 107 S CB -0.472 62.795 63.200 0.112 0.000 0.818 107 S HN 0.648 nan 8.310 nan 0.000 0.472 108 S N 1.780 117.548 115.700 0.114 0.000 2.356 108 S HA -0.159 4.318 4.470 0.011 0.000 0.223 108 S C 1.584 176.235 174.600 0.086 0.000 1.032 108 S CA 1.566 59.820 58.200 0.091 0.000 1.005 108 S CB -0.974 62.266 63.200 0.066 0.000 0.867 108 S HN 0.546 nan 8.310 nan 0.000 0.449 109 D N 0.488 120.940 120.400 0.087 0.000 2.103 109 D HA -0.107 4.540 4.640 0.011 0.000 0.190 109 D C 1.560 177.940 176.300 0.134 0.000 0.997 109 D CA 1.274 55.322 54.000 0.080 0.000 0.833 109 D CB -0.673 40.169 40.800 0.071 0.000 0.961 109 D HN 0.480 nan 8.370 nan 0.000 0.447 110 F N 1.801 121.817 119.950 0.110 0.000 2.095 110 F HA -0.172 4.361 4.527 0.011 0.000 0.298 110 F C 2.223 178.088 175.800 0.107 0.000 1.104 110 F CA 1.544 59.648 58.000 0.173 0.000 1.232 110 F CB -0.207 38.951 39.000 0.263 0.000 0.987 110 F HN -0.053 nan 8.300 nan 0.000 0.475 111 E N -0.195 120.037 120.200 0.052 0.000 2.048 111 E HA -0.336 4.021 4.350 0.011 0.000 0.202 111 E C 2.268 178.794 176.600 -0.125 0.000 1.021 111 E CA 2.037 58.413 56.400 -0.039 0.000 0.825 111 E CB -0.370 29.362 29.700 0.053 0.000 0.756 111 E HN 0.594 nan 8.360 nan 0.000 0.454 112 Q N 0.084 119.841 119.800 -0.072 0.000 2.096 112 Q HA -0.201 4.146 4.340 0.011 0.000 0.204 112 Q C 2.407 178.303 176.000 -0.175 0.000 0.982 112 Q CA 1.101 56.855 55.803 -0.081 0.000 0.850 112 Q CB -0.192 28.529 28.738 -0.028 0.000 0.901 112 Q HN 0.206 nan 8.270 nan 0.000 0.422 113 L N 1.109 122.204 121.223 -0.213 0.000 2.012 113 L HA -0.228 4.118 4.340 0.011 0.000 0.210 113 L C 2.182 178.813 176.870 -0.399 0.000 1.073 113 L CA 2.027 56.684 54.840 -0.306 0.000 0.748 113 L CB -0.417 41.485 42.059 -0.262 0.000 0.891 113 L HN 0.201 nan 8.230 nan 0.000 0.431 114 E N -1.209 118.734 120.200 -0.429 0.000 2.077 114 E HA -0.257 4.100 4.350 0.011 0.000 0.193 114 E C 2.139 178.627 176.600 -0.186 0.000 0.989 114 E CA 1.260 57.482 56.400 -0.298 0.000 0.800 114 E CB -0.121 29.372 29.700 -0.344 0.000 0.746 114 E HN 0.675 nan 8.360 nan 0.000 0.452 115 Q N -0.006 119.690 119.800 -0.174 0.000 2.124 115 Q HA -0.168 4.178 4.340 0.011 0.000 0.202 115 Q C 2.313 178.212 176.000 -0.168 0.000 0.977 115 Q CA 1.341 57.070 55.803 -0.123 0.000 0.850 115 Q CB -0.063 28.626 28.738 -0.082 0.000 0.901 115 Q HN 0.415 nan 8.270 nan 0.000 0.429 116 I N 0.567 120.964 120.570 -0.287 0.000 2.202 116 I HA -0.292 3.885 4.170 0.011 0.000 0.242 116 I C 2.180 178.096 176.117 -0.335 0.000 1.091 116 I CA 1.089 62.130 61.300 -0.432 0.000 1.368 116 I CB -0.218 37.270 38.000 -0.854 0.000 1.058 116 I HN 0.169 nan 8.210 nan 0.000 0.410 117 L N 0.102 121.121 121.223 -0.340 0.000 2.131 117 L HA -0.206 4.141 4.340 0.011 0.000 0.210 117 L C 2.427 179.245 176.870 -0.087 0.000 1.092 117 L CA 1.442 56.125 54.840 -0.262 0.000 0.759 117 L CB -0.603 41.111 42.059 -0.575 0.000 0.903 117 L HN 0.315 nan 8.230 nan 0.000 0.435 118 E N 0.156 120.318 120.200 -0.064 0.000 2.046 118 E HA -0.139 4.218 4.350 0.011 0.000 0.190 118 E C 2.299 178.893 176.600 -0.010 0.000 0.982 118 E CA 1.053 57.453 56.400 0.000 0.000 0.800 118 E CB -0.117 29.586 29.700 0.004 0.000 0.756 118 E HN 0.455 nan 8.360 nan 0.000 0.449 119 A N 0.809 123.606 122.820 -0.037 0.000 2.014 119 A HA -0.018 4.308 4.320 0.011 0.000 0.218 119 A C 1.275 178.855 177.584 -0.006 0.000 1.163 119 A CA 0.697 52.724 52.037 -0.017 0.000 0.652 119 A CB -0.033 18.957 19.000 -0.017 0.000 0.808 119 A HN 0.149 nan 8.150 nan 0.000 0.449 120 I N 0.108 120.664 120.570 -0.023 0.000 2.782 120 I HA 0.192 4.369 4.170 0.011 0.000 0.279 120 I C -1.998 174.127 176.117 0.012 0.000 1.247 120 I CA -1.533 59.770 61.300 0.005 0.000 1.062 120 I CB 1.753 39.773 38.000 0.033 0.000 1.421 120 I HN 0.010 nan 8.210 nan 0.000 0.558 121 P HA -0.169 nan 4.420 nan 0.000 0.221 121 P C 1.015 178.322 177.300 0.012 0.000 1.145 121 P CA 1.306 64.425 63.100 0.031 0.000 0.795 121 P CB 0.370 32.084 31.700 0.025 0.000 0.775 122 Q N -0.399 119.413 119.800 0.020 0.000 2.364 122 Q HA 0.006 4.352 4.340 0.011 0.000 0.207 122 Q C 0.708 176.738 176.000 0.051 0.000 0.970 122 Q CA 0.488 56.304 55.803 0.023 0.000 0.888 122 Q CB -0.663 28.089 28.738 0.024 0.000 0.951 122 Q HN 0.131 nan 8.270 nan 0.000 0.469 123 V N 2.032 121.987 119.914 0.070 0.000 2.405 123 V HA 0.058 4.185 4.120 0.011 0.000 0.264 123 V C 0.765 176.892 176.094 0.055 0.000 1.048 123 V CA 0.190 62.558 62.300 0.114 0.000 0.966 123 V CB 0.975 32.850 31.823 0.087 0.000 1.015 123 V HN 0.156 nan 8.190 nan 0.000 0.477 124 K N 4.067 124.511 120.400 0.074 0.000 2.438 124 K HA 0.287 4.614 4.320 0.011 0.000 0.205 124 K C -0.797 175.659 176.600 -0.240 0.000 1.033 124 K CA 0.097 56.249 56.287 -0.224 0.000 1.089 124 K CB 0.715 33.089 32.500 -0.210 0.000 0.857 124 K HN 0.633 nan 8.250 nan 0.000 0.522 125 Y N -0.037 120.335 120.300 0.121 0.000 2.477 125 Y HA 0.498 5.055 4.550 0.012 0.000 0.347 125 Y C 0.002 175.962 175.900 0.100 0.000 0.981 125 Y CA -0.941 57.239 58.100 0.135 0.000 1.033 125 Y CB 1.981 40.614 38.460 0.289 0.000 1.245 125 Y HN -0.221 nan 8.280 nan 0.000 0.455 126 I N 2.541 123.220 120.570 0.181 0.000 2.498 126 I HA 0.352 4.529 4.170 0.011 0.000 0.290 126 I C -1.121 175.048 176.117 0.086 0.000 1.032 126 I CA -0.741 60.605 61.300 0.076 0.000 1.073 126 I CB 1.822 39.804 38.000 -0.030 0.000 1.251 126 I HN 0.575 nan 8.210 nan 0.000 0.426 127 C N 8.130 127.489 119.300 0.098 0.000 2.271 127 C HA 0.580 5.047 4.460 0.011 0.000 0.323 127 C C -0.247 174.826 174.990 0.137 0.000 1.245 127 C CA -0.479 58.593 59.018 0.091 0.000 1.548 127 C CB -0.673 27.120 27.740 0.088 0.000 2.214 127 C HN 0.642 nan 8.230 nan 0.000 0.477 128 L N 6.189 127.524 121.223 0.187 0.000 2.272 128 L HA 0.559 4.906 4.340 0.011 0.000 0.289 128 L C -0.230 176.845 176.870 0.342 0.000 1.032 128 L CA 0.154 55.198 54.840 0.340 0.000 0.810 128 L CB 1.030 43.346 42.059 0.429 0.000 1.205 128 L HN 0.604 nan 8.230 nan 0.000 0.422 129 D N 2.962 123.500 120.400 0.230 0.000 2.788 129 D HA 0.543 5.190 4.640 0.011 0.000 0.247 129 D C -1.193 175.056 176.300 -0.084 0.000 1.236 129 D CA -0.016 54.008 54.000 0.040 0.000 0.898 129 D CB 2.861 43.685 40.800 0.041 0.000 1.401 129 D HN 0.274 nan 8.370 nan 0.000 0.549 130 V N -0.309 119.429 119.914 -0.293 0.000 3.078 130 V HA 0.793 4.920 4.120 0.011 0.000 0.311 130 V C 0.853 176.806 176.094 -0.235 0.000 1.138 130 V CA -0.540 61.575 62.300 -0.307 0.000 1.007 130 V CB 1.318 32.830 31.823 -0.518 0.000 1.045 130 V HN 0.452 nan 8.190 nan 0.000 0.432 131 A N 1.403 124.136 122.820 -0.146 0.000 1.929 131 A HA 0.085 4.412 4.320 0.011 0.000 0.216 131 A C 1.175 178.713 177.584 -0.077 0.000 1.176 131 A CA 1.863 53.848 52.037 -0.087 0.000 0.628 131 A CB -0.618 18.351 19.000 -0.052 0.000 0.816 131 A HN 1.051 nan 8.150 nan 0.000 0.444 132 N N -0.062 118.581 118.700 -0.096 0.000 2.707 132 N HA 0.379 5.126 4.740 0.011 0.000 0.235 132 N C 0.576 176.044 175.510 -0.070 0.000 1.028 132 N CA 0.269 53.311 53.050 -0.014 0.000 0.906 132 N CB 0.817 39.317 38.487 0.022 0.000 1.131 132 N HN 0.062 nan 8.380 nan 0.000 0.509 133 G N 1.022 109.764 108.800 -0.096 0.000 2.956 133 G HA2 -0.101 3.866 3.960 0.011 0.000 0.207 133 G HA3 -0.101 3.866 3.960 0.011 0.000 0.207 133 G C 0.305 175.207 174.900 0.003 0.000 1.162 133 G CA 0.324 45.314 45.100 -0.184 0.000 0.796 133 G HN 0.590 nan 8.290 nan 0.000 0.527 134 Y N 1.355 121.682 120.300 0.046 0.000 2.466 134 Y HA 0.157 4.714 4.550 0.011 0.000 0.272 134 Y C 1.787 177.740 175.900 0.088 0.000 1.169 134 Y CA -0.104 58.034 58.100 0.064 0.000 1.285 134 Y CB 0.363 38.836 38.460 0.023 0.000 1.078 134 Y HN 0.185 nan 8.280 nan 0.000 0.523 135 S N -0.335 115.506 115.700 0.235 0.000 2.584 135 S HA 0.034 4.511 4.470 0.011 0.000 0.273 135 S C 1.132 175.858 174.600 0.209 0.000 1.311 135 S CA -0.604 57.716 58.200 0.201 0.000 1.034 135 S CB 1.708 65.018 63.200 0.183 0.000 0.939 135 S HN 0.467 nan 8.310 nan 0.000 0.513 136 E N 0.652 120.948 120.200 0.161 0.000 2.118 136 E HA -0.298 4.059 4.350 0.011 0.000 0.195 136 E C 1.788 178.479 176.600 0.152 0.000 0.992 136 E CA 1.450 57.927 56.400 0.128 0.000 0.804 136 E CB -0.231 29.527 29.700 0.096 0.000 0.741 136 E HN 0.887 nan 8.360 nan 0.000 0.458 137 H N -0.746 118.383 119.070 0.097 0.000 2.353 137 H HA -0.177 4.386 4.556 0.011 0.000 0.300 137 H C 1.913 177.342 175.328 0.168 0.000 1.090 137 H CA 1.746 57.854 56.048 0.100 0.000 1.327 137 H CB -0.213 29.595 29.762 0.076 0.000 1.383 137 H HN 0.303 nan 8.280 nan 0.000 0.508 138 F N 1.067 121.118 119.950 0.168 0.000 2.146 138 F HA -0.141 4.393 4.527 0.012 0.000 0.298 138 F C 2.455 178.321 175.800 0.110 0.000 1.096 138 F CA 1.052 59.139 58.000 0.146 0.000 1.275 138 F CB -0.749 38.323 39.000 0.121 0.000 1.008 138 F HN -0.066 nan 8.300 nan 0.000 0.480 139 V N 0.590 120.501 119.914 -0.004 0.000 2.282 139 V HA -0.309 3.818 4.120 0.011 0.000 0.249 139 V C 2.471 178.468 176.094 -0.163 0.000 1.057 139 V CA 2.262 64.485 62.300 -0.128 0.000 1.032 139 V CB -0.701 31.107 31.823 -0.026 0.000 0.645 139 V HN 0.268 nan 8.190 nan 0.000 0.447 140 E N -0.629 119.510 120.200 -0.102 0.000 2.106 140 E HA -0.191 4.166 4.350 0.011 0.000 0.192 140 E C 1.942 178.446 176.600 -0.161 0.000 0.984 140 E CA 1.186 57.512 56.400 -0.124 0.000 0.806 140 E CB -0.446 29.190 29.700 -0.107 0.000 0.750 140 E HN 0.646 nan 8.360 nan 0.000 0.458 141 F N 1.365 121.120 119.950 -0.324 0.000 2.102 141 F HA -0.192 4.342 4.527 0.011 0.000 0.298 141 F C 2.203 177.812 175.800 -0.318 0.000 1.105 141 F CA 0.907 58.712 58.000 -0.325 0.000 1.239 141 F CB -0.335 38.509 39.000 -0.260 0.000 0.991 141 F HN -0.205 nan 8.300 nan 0.000 0.474 142 V N 1.003 120.619 119.914 -0.497 0.000 2.287 142 V HA -0.360 3.767 4.120 0.011 0.000 0.248 142 V C 2.420 178.294 176.094 -0.366 0.000 1.053 142 V CA 2.377 64.371 62.300 -0.510 0.000 1.027 142 V CB -0.751 30.775 31.823 -0.495 0.000 0.646 142 V HN 0.302 nan 8.190 nan 0.000 0.447 143 K N -0.260 119.970 120.400 -0.284 0.000 2.032 143 K HA -0.226 4.101 4.320 0.011 0.000 0.209 143 K C 1.933 178.395 176.600 -0.230 0.000 1.048 143 K CA 1.889 58.052 56.287 -0.207 0.000 0.927 143 K CB -0.418 31.988 32.500 -0.158 0.000 0.712 143 K HN 0.456 nan 8.250 nan 0.000 0.441 144 D N 0.494 120.717 120.400 -0.294 0.000 2.123 144 D HA -0.129 4.518 4.640 0.011 0.000 0.196 144 D C 1.986 178.087 176.300 -0.332 0.000 0.992 144 D CA 0.944 54.752 54.000 -0.319 0.000 0.833 144 D CB -0.291 40.275 40.800 -0.389 0.000 0.954 144 D HN -0.048 nan 8.370 nan 0.000 0.455 145 V N 1.051 120.715 119.914 -0.417 0.000 2.343 145 V HA -0.226 3.901 4.120 0.011 0.000 0.247 145 V C 2.470 178.537 176.094 -0.045 0.000 1.051 145 V CA 1.359 63.552 62.300 -0.178 0.000 1.036 145 V CB -0.419 31.252 31.823 -0.253 0.000 0.654 145 V HN 0.052 nan 8.190 nan 0.000 0.451 146 R N 1.227 121.657 120.500 -0.116 0.000 2.091 146 R HA -0.163 4.184 4.340 0.011 0.000 0.238 146 R C 2.124 178.386 176.300 -0.064 0.000 1.136 146 R CA 1.782 57.846 56.100 -0.061 0.000 0.959 146 R CB -0.602 29.646 30.300 -0.087 0.000 0.856 146 R HN 0.490 nan 8.270 nan 0.000 0.437 147 K N -0.596 119.734 120.400 -0.116 0.000 2.097 147 K HA -0.130 4.197 4.320 0.011 0.000 0.205 147 K C 2.164 178.661 176.600 -0.172 0.000 1.050 147 K CA 1.470 57.683 56.287 -0.123 0.000 0.938 147 K CB -0.147 32.273 32.500 -0.133 0.000 0.718 147 K HN -0.005 nan 8.250 nan 0.000 0.442 148 R N 0.429 120.775 120.500 -0.258 0.000 2.119 148 R HA 0.001 4.347 4.340 0.011 0.000 0.222 148 R C -0.196 175.624 176.300 -0.800 0.000 1.088 148 R CA 1.112 56.887 56.100 -0.542 0.000 0.984 148 R CB 0.232 30.159 30.300 -0.622 0.000 0.884 148 R HN -0.012 nan 8.270 nan 0.000 0.447 149 F N 0.654 120.566 119.950 -0.063 0.000 2.660 149 F HA 0.407 4.941 4.527 0.012 0.000 0.352 149 F C -1.740 174.081 175.800 0.035 0.000 1.257 149 F CA -2.472 55.493 58.000 -0.058 0.000 1.200 149 F CB 1.992 40.815 39.000 -0.295 0.000 1.473 149 F HN -0.050 nan 8.300 nan 0.000 0.561 150 P HA -0.155 nan 4.420 nan 0.000 0.220 150 P C 0.971 178.343 177.300 0.120 0.000 1.148 150 P CA 1.317 64.475 63.100 0.096 0.000 0.803 150 P CB 0.422 32.150 31.700 0.046 0.000 0.782 151 Q N -1.964 117.938 119.800 0.171 0.000 2.319 151 Q HA 0.078 4.425 4.340 0.011 0.000 0.202 151 Q C -0.121 175.895 176.000 0.028 0.000 0.896 151 Q CA 0.187 56.046 55.803 0.093 0.000 0.942 151 Q CB -0.534 28.233 28.738 0.048 0.000 1.083 151 Q HN 0.441 nan 8.270 nan 0.000 0.510 152 H N -0.668 118.406 119.070 0.007 0.000 2.527 152 H HA 0.285 4.848 4.556 0.011 0.000 0.321 152 H C -0.289 174.954 175.328 -0.141 0.000 1.087 152 H CA -0.164 55.830 56.048 -0.090 0.000 1.337 152 H CB 1.052 30.757 29.762 -0.094 0.000 1.440 152 H HN -0.130 nan 8.280 nan 0.000 0.490 153 T N 4.886 119.299 114.554 -0.234 0.000 2.814 153 T HA 0.254 4.611 4.350 0.011 0.000 0.297 153 T C 0.629 175.221 174.700 -0.180 0.000 0.956 153 T CA -0.190 61.715 62.100 -0.324 0.000 1.123 153 T CB -0.044 68.388 68.868 -0.727 0.000 0.902 153 T HN 0.368 nan 8.240 nan 0.000 0.528 154 I N 4.377 124.861 120.570 -0.143 0.000 2.339 154 I HA 0.319 4.496 4.170 0.011 0.000 0.290 154 I C 0.174 176.223 176.117 -0.113 0.000 0.994 154 I CA -0.602 60.651 61.300 -0.079 0.000 1.191 154 I CB 1.262 39.228 38.000 -0.055 0.000 1.343 154 I HN 0.435 nan 8.210 nan 0.000 0.458 155 M N 5.952 125.500 119.600 -0.087 0.000 2.233 155 M HA 0.655 5.142 4.480 0.011 0.000 0.355 155 M C -0.194 176.112 176.300 0.011 0.000 1.191 155 M CA -0.149 55.094 55.300 -0.096 0.000 1.101 155 M CB 1.633 34.144 32.600 -0.149 0.000 1.592 155 M HN 0.668 nan 8.290 nan 0.000 0.461 156 A N 2.176 125.024 122.820 0.047 0.000 2.486 156 A HA 0.992 5.318 4.320 0.011 0.000 0.300 156 A C -0.498 177.204 177.584 0.196 0.000 1.048 156 A CA -0.322 51.834 52.037 0.199 0.000 0.696 156 A CB 1.729 20.825 19.000 0.159 0.000 1.278 156 A HN 0.966 nan 8.150 nan 0.000 0.405 157 G N 0.677 109.618 108.800 0.236 0.000 2.342 157 G HA2 0.504 4.471 3.960 0.011 0.000 0.297 157 G HA3 0.504 4.471 3.960 0.011 0.000 0.297 157 G C -1.988 172.792 174.900 -0.201 0.000 1.313 157 G CA -0.737 44.386 45.100 0.038 0.000 0.830 157 G HN 0.738 nan 8.290 nan 0.000 0.506 158 N N -1.069 117.522 118.700 -0.181 0.000 2.362 158 N HA 0.822 5.569 4.740 0.011 0.000 0.299 158 N C -0.229 175.243 175.510 -0.064 0.000 1.170 158 N CA -0.184 52.822 53.050 -0.074 0.000 0.825 158 N CB 2.228 40.694 38.487 -0.035 0.000 1.299 158 N HN 1.140 nan 8.380 nan 0.000 0.502 159 V N -2.310 117.569 119.914 -0.058 0.000 3.206 159 V HA 0.693 4.820 4.120 0.011 0.000 0.305 159 V C -0.062 176.033 176.094 0.001 0.000 1.257 159 V CA -0.838 61.417 62.300 -0.076 0.000 1.057 159 V CB 1.654 33.212 31.823 -0.442 0.000 1.075 159 V HN 0.422 nan 8.190 nan 0.000 0.443 160 V N -2.192 117.758 119.914 0.061 0.000 3.382 160 V HA 0.493 4.620 4.120 0.011 0.000 0.296 160 V C 0.456 176.347 176.094 -0.339 0.000 1.529 160 V CA 0.727 62.941 62.300 -0.142 0.000 1.048 160 V CB -0.418 31.292 31.823 -0.188 0.000 0.878 160 V HN 1.332 nan 8.190 nan 0.000 0.442 161 T N -3.512 110.959 114.554 -0.139 0.000 2.906 161 T HA 0.685 5.042 4.350 0.011 0.000 0.295 161 T C 1.116 175.768 174.700 -0.080 0.000 1.075 161 T CA 0.205 62.219 62.100 -0.144 0.000 1.005 161 T CB 1.639 70.476 68.868 -0.052 0.000 1.136 161 T HN 0.250 nan 8.240 nan 0.000 0.498 162 G N 0.831 109.592 108.800 -0.065 0.000 2.402 162 G HA2 -0.177 3.790 3.960 0.011 0.000 0.216 162 G HA3 -0.177 3.790 3.960 0.011 0.000 0.216 162 G C 1.341 176.219 174.900 -0.037 0.000 1.162 162 G CA 0.969 46.038 45.100 -0.052 0.000 0.777 162 G HN 0.931 nan 8.290 nan 0.000 0.539 163 E N 0.457 120.651 120.200 -0.009 0.000 2.058 163 E HA -0.216 4.141 4.350 0.011 0.000 0.194 163 E C 2.259 178.843 176.600 -0.026 0.000 0.997 163 E CA 1.471 57.872 56.400 0.002 0.000 0.801 163 E CB -0.552 29.170 29.700 0.036 0.000 0.746 163 E HN 0.355 nan 8.360 nan 0.000 0.450 164 M N 0.716 120.278 119.600 -0.063 0.000 2.254 164 M HA -0.019 4.468 4.480 0.011 0.000 0.265 164 M C 2.221 178.428 176.300 -0.156 0.000 1.066 164 M CA 0.688 55.879 55.300 -0.182 0.000 1.123 164 M CB -0.157 32.109 32.600 -0.555 0.000 1.388 164 M HN 0.019 nan 8.290 nan 0.000 0.425 165 V N 0.106 119.945 119.914 -0.126 0.000 2.287 165 V HA -0.309 3.818 4.120 0.011 0.000 0.248 165 V C 2.103 178.162 176.094 -0.059 0.000 1.053 165 V CA 2.164 64.409 62.300 -0.090 0.000 1.027 165 V CB -0.787 30.986 31.823 -0.084 0.000 0.646 165 V HN 0.493 nan 8.190 nan 0.000 0.447 166 E N -0.251 119.920 120.200 -0.048 0.000 2.051 166 E HA -0.283 4.073 4.350 0.011 0.000 0.192 166 E C 2.303 178.886 176.600 -0.029 0.000 0.991 166 E CA 1.530 57.912 56.400 -0.030 0.000 0.799 166 E CB -0.182 29.506 29.700 -0.020 0.000 0.748 166 E HN 0.691 nan 8.360 nan 0.000 0.449 167 E N 0.776 120.955 120.200 -0.035 0.000 2.077 167 E HA -0.205 4.152 4.350 0.011 0.000 0.193 167 E C 2.108 178.681 176.600 -0.044 0.000 0.989 167 E CA 0.807 57.187 56.400 -0.033 0.000 0.800 167 E CB 0.007 29.690 29.700 -0.028 0.000 0.746 167 E HN 0.204 nan 8.360 nan 0.000 0.452 168 L N 0.418 121.609 121.223 -0.052 0.000 2.093 168 L HA -0.157 4.190 4.340 0.011 0.000 0.208 168 L C 2.487 179.327 176.870 -0.051 0.000 1.085 168 L CA 0.767 55.572 54.840 -0.059 0.000 0.755 168 L CB -0.280 41.757 42.059 -0.036 0.000 0.904 168 L HN 0.232 nan 8.230 nan 0.000 0.435 169 I N -0.297 120.254 120.570 -0.031 0.000 2.226 169 I HA -0.299 3.878 4.170 0.011 0.000 0.245 169 I C 2.319 178.428 176.117 -0.014 0.000 1.100 169 I CA 1.327 62.619 61.300 -0.012 0.000 1.374 169 I CB -0.174 37.829 38.000 0.005 0.000 1.057 169 I HN 0.202 nan 8.210 nan 0.000 0.413 170 L N -0.305 120.906 121.223 -0.020 0.000 2.201 170 L HA -0.125 4.222 4.340 0.011 0.000 0.212 170 L C 2.336 179.186 176.870 -0.033 0.000 1.105 170 L CA 0.863 55.692 54.840 -0.019 0.000 0.775 170 L CB -0.426 41.623 42.059 -0.016 0.000 0.913 170 L HN 0.147 nan 8.230 nan 0.000 0.440 171 S N -0.602 115.067 115.700 -0.051 0.000 2.561 171 S HA 0.125 4.602 4.470 0.011 0.000 0.225 171 S C 1.460 176.008 174.600 -0.087 0.000 0.977 171 S CA 0.852 59.007 58.200 -0.076 0.000 0.926 171 S CB 0.454 63.594 63.200 -0.101 0.000 0.769 171 S HN 0.666 nan 8.310 nan 0.000 0.533 172 G N 0.477 109.238 108.800 -0.066 0.000 2.318 172 G HA2 -0.006 3.961 3.960 0.011 0.000 0.172 172 G HA3 -0.006 3.961 3.960 0.011 0.000 0.172 172 G C 0.080 174.948 174.900 -0.053 0.000 1.002 172 G CA -0.318 44.748 45.100 -0.057 0.000 0.697 172 G HN 0.698 nan 8.290 nan 0.000 0.483 173 A N 0.610 123.393 122.820 -0.062 0.000 2.401 173 A HA 0.585 4.912 4.320 0.011 0.000 0.259 173 A C 1.056 178.631 177.584 -0.015 0.000 1.103 173 A CA 0.650 52.656 52.037 -0.052 0.000 0.789 173 A CB 0.370 19.337 19.000 -0.055 0.000 1.035 173 A HN 0.173 nan 8.150 nan 0.000 0.491 174 D N 1.090 121.473 120.400 -0.029 0.000 2.183 174 D HA 0.069 4.716 4.640 0.011 0.000 0.205 174 D C 0.111 176.443 176.300 0.054 0.000 0.962 174 D CA 1.482 55.495 54.000 0.021 0.000 0.849 174 D CB 0.206 40.947 40.800 -0.097 0.000 0.978 174 D HN 0.561 nan 8.370 nan 0.000 0.488 175 I N 1.943 122.483 120.570 -0.050 0.000 2.478 175 I HA 0.178 4.355 4.170 0.011 0.000 0.287 175 I C -0.832 175.261 176.117 -0.041 0.000 1.042 175 I CA -0.715 60.559 61.300 -0.043 0.000 1.067 175 I CB 2.597 40.455 38.000 -0.236 0.000 1.233 175 I HN -0.276 nan 8.210 nan 0.000 0.431 176 I N 5.523 126.092 120.570 -0.001 0.000 2.359 176 I HA 0.326 4.503 4.170 0.011 0.000 0.294 176 I C 0.244 176.354 176.117 -0.012 0.000 0.987 176 I CA -0.818 60.478 61.300 -0.006 0.000 1.225 176 I CB 1.199 39.190 38.000 -0.015 0.000 1.366 176 I HN 0.490 nan 8.210 nan 0.000 0.466 177 K N 4.801 125.195 120.400 -0.010 0.000 2.276 177 K HA 0.494 4.821 4.320 0.011 0.000 0.285 177 K C -0.804 175.789 176.600 -0.012 0.000 1.062 177 K CA -0.388 55.891 56.287 -0.013 0.000 0.918 177 K CB 1.434 33.926 32.500 -0.013 0.000 1.055 177 K HN 0.308 nan 8.250 nan 0.000 0.477 178 V N 2.243 122.156 119.914 -0.002 0.000 2.384 178 V HA 0.714 4.841 4.120 0.011 0.000 0.287 178 V C 0.137 176.238 176.094 0.013 0.000 1.020 178 V CA -0.603 61.694 62.300 -0.006 0.000 0.850 178 V CB 1.342 33.160 31.823 -0.009 0.000 0.987 178 V HN 0.979 nan 8.190 nan 0.000 0.436 179 G N 5.330 114.139 108.800 0.015 0.000 2.088 179 G HA2 0.246 4.213 3.960 0.011 0.000 0.222 179 G HA3 0.246 4.213 3.960 0.011 0.000 0.222 179 G C -1.436 173.486 174.900 0.036 0.000 1.690 179 G CA -0.820 44.298 45.100 0.031 0.000 0.923 179 G HN 0.538 nan 8.290 nan 0.000 0.730 180 I N 2.463 123.064 120.570 0.051 0.000 2.439 180 I HA 0.524 4.701 4.170 0.011 0.000 0.283 180 I C 1.164 177.306 176.117 0.041 0.000 1.023 180 I CA 0.277 61.606 61.300 0.049 0.000 1.100 180 I CB 1.503 39.545 38.000 0.070 0.000 1.238 180 I HN 1.564 nan 8.210 nan 0.000 0.445 181 G N 7.098 115.913 108.800 0.026 0.000 2.199 181 G HA2 -0.176 3.791 3.960 0.011 0.000 0.254 181 G HA3 -0.176 3.791 3.960 0.011 0.000 0.254 181 G C -1.223 173.689 174.900 0.020 0.000 0.982 181 G CA 0.108 45.218 45.100 0.018 0.000 0.632 181 G HN 0.535 nan 8.290 nan 0.000 0.529 182 P HA 0.203 nan 4.420 nan 0.000 0.240 182 P C 1.313 178.648 177.300 0.059 0.000 1.190 182 P CA 1.139 64.260 63.100 0.034 0.000 0.781 182 P CB -0.062 31.659 31.700 0.035 0.000 0.931 183 G N 1.098 109.932 108.800 0.057 0.000 2.441 183 G HA2 0.159 4.126 3.960 0.011 0.000 0.243 183 G HA3 0.159 4.126 3.960 0.011 0.000 0.243 183 G C 1.259 176.205 174.900 0.077 0.000 1.281 183 G CA 0.282 45.427 45.100 0.075 0.000 0.854 183 G HN 0.186 nan 8.290 nan 0.000 0.560 184 S N 0.403 116.175 115.700 0.120 0.000 2.402 184 S HA -0.213 4.263 4.470 0.011 0.000 0.233 184 S C 1.707 176.361 174.600 0.089 0.000 1.030 184 S CA 1.744 60.023 58.200 0.131 0.000 1.003 184 S CB -0.387 62.937 63.200 0.207 0.000 0.813 184 S HN 1.322 nan 8.310 nan 0.000 0.477 185 V N -1.840 118.088 119.914 0.023 0.000 3.006 185 V HA 0.482 4.609 4.120 0.011 0.000 0.357 185 V C 0.448 176.498 176.094 -0.074 0.000 1.377 185 V CA -0.975 61.274 62.300 -0.086 0.000 1.198 185 V CB -1.108 30.522 31.823 -0.321 0.000 1.216 185 V HN 0.575 nan 8.190 nan 0.000 0.520 186 C N 2.479 121.764 119.300 -0.026 0.000 2.388 186 C HA 0.664 5.131 4.460 0.011 0.000 0.362 186 C C 1.743 176.726 174.990 -0.013 0.000 1.266 186 C CA 0.846 59.853 59.018 -0.018 0.000 2.028 186 C CB 0.905 28.645 27.740 0.000 0.000 2.440 186 C HN 0.788 nan 8.230 nan 0.000 0.547 187 T N 0.850 115.394 114.554 -0.016 0.000 3.182 187 T HA 0.077 4.433 4.350 0.011 0.000 0.277 187 T C 1.183 175.875 174.700 -0.013 0.000 1.013 187 T CA 0.275 62.367 62.100 -0.014 0.000 0.900 187 T CB -0.172 68.685 68.868 -0.018 0.000 1.098 187 T HN 0.692 nan 8.240 nan 0.000 0.543 188 T N 2.474 117.021 114.554 -0.011 0.000 2.699 188 T HA -0.131 4.226 4.350 0.011 0.000 0.268 188 T C 2.075 176.767 174.700 -0.013 0.000 1.036 188 T CA 1.557 63.650 62.100 -0.012 0.000 1.147 188 T CB -0.186 68.678 68.868 -0.008 0.000 0.862 188 T HN 0.354 nan 8.240 nan 0.000 0.446 189 R N 0.817 121.310 120.500 -0.011 0.000 2.081 189 R HA 0.044 4.391 4.340 0.011 0.000 0.235 189 R C 2.521 178.811 176.300 -0.017 0.000 1.131 189 R CA 1.263 57.354 56.100 -0.014 0.000 0.960 189 R CB -0.102 30.190 30.300 -0.014 0.000 0.856 189 R HN 0.335 nan 8.270 nan 0.000 0.436 190 K N -0.096 120.294 120.400 -0.015 0.000 2.103 190 K HA -0.035 4.292 4.320 0.011 0.000 0.204 190 K C 1.637 178.227 176.600 -0.017 0.000 1.052 190 K CA 0.873 57.151 56.287 -0.016 0.000 0.945 190 K CB 0.181 32.673 32.500 -0.014 0.000 0.722 190 K HN -0.020 nan 8.250 nan 0.000 0.443 191 K N -0.167 120.222 120.400 -0.018 0.000 2.243 191 K HA -0.013 4.313 4.320 0.011 0.000 0.201 191 K C 1.879 178.467 176.600 -0.020 0.000 1.051 191 K CA 1.376 57.652 56.287 -0.019 0.000 0.970 191 K CB 0.503 32.991 32.500 -0.019 0.000 0.755 191 K HN 0.313 nan 8.250 nan 0.000 0.465 192 T N -5.070 109.472 114.554 -0.021 0.000 2.993 192 T HA 0.208 4.565 4.350 0.011 0.000 0.260 192 T C 1.334 176.019 174.700 -0.025 0.000 0.939 192 T CA 0.752 62.838 62.100 -0.023 0.000 0.886 192 T CB 0.624 69.477 68.868 -0.024 0.000 1.209 192 T HN 0.196 nan 8.240 nan 0.000 0.518 193 G N 1.287 110.073 108.800 -0.024 0.000 2.168 193 G HA2 -0.228 3.739 3.960 0.011 0.000 0.263 193 G HA3 -0.228 3.739 3.960 0.011 0.000 0.263 193 G C 0.062 174.945 174.900 -0.028 0.000 0.977 193 G CA 0.245 45.329 45.100 -0.026 0.000 0.659 193 G HN 0.833 nan 8.290 nan 0.000 0.533 194 V N 0.232 120.131 119.914 -0.025 0.000 2.481 194 V HA 0.865 4.992 4.120 0.011 0.000 0.286 194 V C 0.925 177.015 176.094 -0.006 0.000 1.042 194 V CA 0.798 63.084 62.300 -0.024 0.000 0.928 194 V CB 1.199 33.001 31.823 -0.035 0.000 0.986 194 V HN 1.527 nan 8.190 nan 0.000 0.462 195 G N 3.068 111.878 108.800 0.015 0.000 2.336 195 G HA2 0.396 4.362 3.960 0.011 0.000 0.286 195 G HA3 0.396 4.362 3.960 0.011 0.000 0.286 195 G C -2.171 172.809 174.900 0.133 0.000 1.269 195 G CA -0.439 44.695 45.100 0.058 0.000 0.873 195 G HN 0.586 nan 8.290 nan 0.000 0.494 196 Y N 0.099 120.372 120.300 -0.045 0.000 2.424 196 Y HA 0.507 5.064 4.550 0.011 0.000 0.323 196 Y C -2.456 173.398 175.900 -0.077 0.000 1.174 196 Y CA -1.039 57.031 58.100 -0.051 0.000 1.060 196 Y CB 2.544 40.986 38.460 -0.030 0.000 1.314 196 Y HN 0.504 nan 8.280 nan 0.000 0.439 197 P HA 0.015 nan 4.420 nan 0.000 0.261 197 P C 0.046 177.298 177.300 -0.081 0.000 1.183 197 P CA 0.371 63.386 63.100 -0.141 0.000 0.761 197 P CB 1.067 32.639 31.700 -0.213 0.000 0.785 198 Q N 3.724 123.392 119.800 -0.220 0.000 2.119 198 Q HA -0.143 4.204 4.340 0.011 0.000 0.201 198 Q C 1.516 177.317 176.000 -0.331 0.000 0.972 198 Q CA 1.541 57.181 55.803 -0.272 0.000 0.847 198 Q CB -0.849 27.640 28.738 -0.415 0.000 0.903 198 Q HN 0.394 nan 8.270 nan 0.000 0.433 199 L N -0.347 120.571 121.223 -0.507 0.000 2.027 199 L HA -0.094 4.253 4.340 0.011 0.000 0.206 199 L C 2.140 178.943 176.870 -0.111 0.000 1.074 199 L CA 1.987 56.621 54.840 -0.344 0.000 0.745 199 L CB -0.806 41.014 42.059 -0.397 0.000 0.898 199 L HN 0.139 nan 8.230 nan 0.000 0.433 200 S N -0.157 115.499 115.700 -0.074 0.000 2.370 200 S HA -0.220 4.257 4.470 0.011 0.000 0.226 200 S C 2.101 176.788 174.600 0.144 0.000 1.033 200 S CA 1.189 59.423 58.200 0.056 0.000 1.011 200 S CB -0.682 62.558 63.200 0.067 0.000 0.852 200 S HN 0.673 nan 8.310 nan 0.000 0.457 201 A N 1.107 124.028 122.820 0.167 0.000 1.883 201 A HA -0.087 4.240 4.320 0.011 0.000 0.217 201 A C 2.363 179.943 177.584 -0.006 0.000 1.186 201 A CA 1.755 53.817 52.037 0.042 0.000 0.624 201 A CB -0.992 18.029 19.000 0.034 0.000 0.822 201 A HN 0.351 nan 8.150 nan 0.000 0.444 202 V N -0.092 119.831 119.914 0.014 0.000 2.295 202 V HA -0.337 3.790 4.120 0.011 0.000 0.246 202 V C 2.667 178.787 176.094 0.044 0.000 1.049 202 V CA 2.310 64.632 62.300 0.037 0.000 1.024 202 V CB -0.740 31.138 31.823 0.091 0.000 0.648 202 V HN 0.578 nan 8.190 nan 0.000 0.447 203 M N -0.446 119.196 119.600 0.070 0.000 2.065 203 M HA -0.251 4.236 4.480 0.011 0.000 0.259 203 M C 2.317 178.639 176.300 0.036 0.000 1.069 203 M CA 2.356 57.708 55.300 0.086 0.000 1.110 203 M CB -0.557 32.111 32.600 0.115 0.000 1.328 203 M HN 0.427 nan 8.290 nan 0.000 0.405 204 E N -0.050 120.164 120.200 0.024 0.000 2.031 204 E HA -0.200 4.157 4.350 0.011 0.000 0.193 204 E C 1.997 178.566 176.600 -0.053 0.000 0.994 204 E CA 1.754 58.151 56.400 -0.005 0.000 0.800 204 E CB 0.043 29.739 29.700 -0.007 0.000 0.752 204 E HN 0.564 nan 8.360 nan 0.000 0.447 205 C N 0.599 119.855 119.300 -0.073 0.000 2.440 205 C HA 0.017 4.483 4.460 0.011 0.000 0.278 205 C C 2.848 177.738 174.990 -0.165 0.000 1.295 205 C CA 0.684 59.641 59.018 -0.103 0.000 1.738 205 C CB -1.056 26.630 27.740 -0.091 0.000 1.987 205 C HN 0.611 nan 8.230 nan 0.000 0.492 206 A N 1.291 124.000 122.820 -0.185 0.000 1.865 206 A HA -0.218 4.109 4.320 0.011 0.000 0.217 206 A C 1.778 179.028 177.584 -0.557 0.000 1.191 206 A CA 2.301 54.079 52.037 -0.432 0.000 0.623 206 A CB -0.690 18.195 19.000 -0.191 0.000 0.826 206 A HN 0.517 nan 8.150 nan 0.000 0.444 207 D N 0.088 120.369 120.400 -0.197 0.000 2.104 207 D HA -0.082 4.565 4.640 0.011 0.000 0.194 207 D C 2.230 178.479 176.300 -0.085 0.000 0.994 207 D CA 1.684 55.638 54.000 -0.077 0.000 0.830 207 D CB -0.559 40.237 40.800 -0.006 0.000 0.959 207 D HN 0.431 nan 8.370 nan 0.000 0.452 208 A N 0.858 123.621 122.820 -0.096 0.000 1.902 208 A HA -0.044 4.283 4.320 0.011 0.000 0.217 208 A C 2.285 179.824 177.584 -0.075 0.000 1.181 208 A CA 2.349 54.346 52.037 -0.067 0.000 0.623 208 A CB -0.675 18.288 19.000 -0.062 0.000 0.818 208 A HN 0.253 nan 8.150 nan 0.000 0.443 209 A N -0.886 121.850 122.820 -0.141 0.000 1.897 209 A HA -0.091 4.236 4.320 0.011 0.000 0.215 209 A C 1.875 179.443 177.584 -0.026 0.000 1.181 209 A CA 1.394 53.371 52.037 -0.101 0.000 0.620 209 A CB -0.947 17.976 19.000 -0.130 0.000 0.821 209 A HN 0.743 nan 8.150 nan 0.000 0.443 210 H N -0.906 118.125 119.070 -0.065 0.000 2.421 210 H HA -0.052 4.511 4.556 0.011 0.000 0.298 210 H C 2.284 177.582 175.328 -0.050 0.000 1.087 210 H CA 0.254 56.251 56.048 -0.085 0.000 1.330 210 H CB -0.003 29.725 29.762 -0.056 0.000 1.388 210 H HN 0.544 nan 8.280 nan 0.000 0.526 211 G N 0.645 109.491 108.800 0.076 0.000 2.462 211 G HA2 -0.183 3.784 3.960 0.011 0.000 0.220 211 G HA3 -0.183 3.784 3.960 0.011 0.000 0.220 211 G C 1.287 176.205 174.900 0.029 0.000 1.121 211 G CA 0.564 45.690 45.100 0.043 0.000 0.758 211 G HN 0.297 nan 8.290 nan 0.000 0.559 212 L N -0.754 120.484 121.223 0.024 0.000 2.728 212 L HA 0.245 4.592 4.340 0.011 0.000 0.238 212 L C 0.761 177.647 176.870 0.027 0.000 1.143 212 L CA -0.184 54.669 54.840 0.022 0.000 0.937 212 L CB 0.299 42.368 42.059 0.016 0.000 1.225 212 L HN 0.015 nan 8.230 nan 0.000 0.507 213 K N -0.290 120.120 120.400 0.017 0.000 3.281 213 K HA -0.150 4.177 4.320 0.011 0.000 0.295 213 K C 0.575 177.166 176.600 -0.016 0.000 1.233 213 K CA 0.707 56.991 56.287 -0.006 0.000 0.866 213 K CB -1.997 30.521 32.500 0.031 0.000 1.265 213 K HN 0.508 nan 8.250 nan 0.000 0.482 214 G N -0.496 108.299 108.800 -0.010 0.000 2.532 214 G HA2 0.562 4.529 3.960 0.011 0.000 0.291 214 G HA3 0.562 4.529 3.960 0.011 0.000 0.291 214 G C -0.546 174.261 174.900 -0.154 0.000 1.349 214 G CA -0.383 44.750 45.100 0.055 0.000 1.038 214 G HN 0.279 nan 8.290 nan 0.000 0.518 215 H N -2.025 117.121 119.070 0.127 0.000 2.946 215 H HA 0.585 5.148 4.556 0.011 0.000 0.365 215 H C -0.160 175.211 175.328 0.071 0.000 1.197 215 H CA -0.566 55.551 56.048 0.116 0.000 1.131 215 H CB 2.099 31.899 29.762 0.064 0.000 1.849 215 H HN 0.652 nan 8.280 nan 0.000 0.555 216 I N -0.922 119.778 120.570 0.217 0.000 2.934 216 I HA 0.634 4.811 4.170 0.011 0.000 0.306 216 I C -1.194 175.039 176.117 0.193 0.000 1.110 216 I CA -1.098 60.278 61.300 0.126 0.000 1.019 216 I CB 2.275 40.297 38.000 0.038 0.000 1.227 216 I HN 0.373 nan 8.210 nan 0.000 0.434 217 I N 2.663 123.292 120.570 0.099 0.000 2.378 217 I HA 0.260 4.436 4.170 0.011 0.000 0.291 217 I C 0.220 176.376 176.117 0.065 0.000 0.992 217 I CA -0.453 60.906 61.300 0.099 0.000 1.154 217 I CB 1.917 39.910 38.000 -0.011 0.000 1.315 217 I HN 0.637 nan 8.210 nan 0.000 0.448 218 S N 4.379 120.121 115.700 0.070 0.000 2.405 218 S HA 0.114 4.591 4.470 0.011 0.000 0.291 218 S C -0.509 174.126 174.600 0.060 0.000 1.137 218 S CA -0.383 57.858 58.200 0.068 0.000 1.061 218 S CB -0.124 63.130 63.200 0.090 0.000 1.001 218 S HN 0.541 nan 8.310 nan 0.000 0.507 219 D N 3.872 124.308 120.400 0.059 0.000 2.460 219 D HA 0.615 5.262 4.640 0.011 0.000 0.232 219 D C 0.219 176.564 176.300 0.074 0.000 1.079 219 D CA 0.726 54.757 54.000 0.052 0.000 0.864 219 D CB 0.475 41.293 40.800 0.029 0.000 1.048 219 D HN 0.891 nan 8.370 nan 0.000 0.523 220 G N 1.635 110.491 108.800 0.093 0.000 2.619 220 G HA2 0.425 4.392 3.960 0.011 0.000 0.686 220 G HA3 0.425 4.392 3.960 0.011 0.000 0.686 220 G C 0.685 175.692 174.900 0.178 0.000 1.256 220 G CA 0.015 45.182 45.100 0.113 0.000 0.826 220 G HN 1.367 nan 8.290 nan 0.000 0.619 221 G N -2.043 106.861 108.800 0.173 0.000 2.179 221 G HA2 -0.078 3.889 3.960 0.011 0.000 0.260 221 G HA3 -0.078 3.889 3.960 0.011 0.000 0.260 221 G C 0.889 175.962 174.900 0.287 0.000 0.977 221 G CA 1.044 46.288 45.100 0.241 0.000 0.641 221 G HN 1.937 nan 8.290 nan 0.000 0.533 222 C N 1.822 121.202 119.300 0.134 0.000 2.415 222 C HA 0.652 5.119 4.460 0.011 0.000 0.369 222 C C 1.719 176.700 174.990 -0.015 0.000 1.279 222 C CA 0.448 59.431 59.018 -0.059 0.000 1.886 222 C CB 1.026 28.660 27.740 -0.176 0.000 2.468 222 C HN 0.845 nan 8.230 nan 0.000 0.553 223 S N -0.060 115.623 115.700 -0.027 0.000 2.666 223 S HA 0.245 4.722 4.470 0.011 0.000 0.239 223 S C 0.136 174.721 174.600 -0.026 0.000 1.031 223 S CA -0.122 58.074 58.200 -0.006 0.000 1.015 223 S CB -0.321 62.895 63.200 0.027 0.000 0.981 223 S HN 0.978 nan 8.310 nan 0.000 0.547 224 C N -1.476 117.790 119.300 -0.056 0.000 3.288 224 C HA 0.702 5.169 4.460 0.011 0.000 0.318 224 C C -2.517 172.433 174.990 -0.067 0.000 1.356 224 C CA -1.525 57.466 59.018 -0.046 0.000 1.359 224 C CB 0.827 28.550 27.740 -0.028 0.000 1.688 224 C HN 0.034 nan 8.230 nan 0.000 0.467 225 P HA 0.048 nan 4.420 nan 0.000 0.218 225 P C 1.699 178.980 177.300 -0.032 0.000 1.148 225 P CA 2.523 65.608 63.100 -0.025 0.000 0.822 225 P CB -0.092 31.611 31.700 0.005 0.000 0.784 226 G N 0.056 108.836 108.800 -0.032 0.000 2.442 226 G HA2 -0.262 3.705 3.960 0.011 0.000 0.219 226 G HA3 -0.262 3.705 3.960 0.011 0.000 0.219 226 G C 1.229 176.065 174.900 -0.107 0.000 1.141 226 G CA 0.956 46.039 45.100 -0.028 0.000 0.763 226 G HN 0.189 nan 8.290 nan 0.000 0.554 227 D N 0.195 120.456 120.400 -0.232 0.000 2.117 227 D HA -0.075 4.572 4.640 0.011 0.000 0.198 227 D C 2.811 178.714 176.300 -0.663 0.000 0.982 227 D CA 0.728 54.369 54.000 -0.598 0.000 0.828 227 D CB -0.425 39.962 40.800 -0.688 0.000 0.967 227 D HN 0.222 nan 8.370 nan 0.000 0.464 228 V N 1.645 121.338 119.914 -0.369 0.000 2.287 228 V HA -0.253 3.874 4.120 0.011 0.000 0.248 228 V C 2.585 178.589 176.094 -0.149 0.000 1.053 228 V CA 1.891 64.011 62.300 -0.299 0.000 1.027 228 V CB -0.921 30.823 31.823 -0.132 0.000 0.646 228 V HN 0.180 nan 8.190 nan 0.000 0.447 229 A N -0.176 122.661 122.820 0.030 0.000 1.933 229 A HA -0.237 4.090 4.320 0.011 0.000 0.218 229 A C 2.295 180.004 177.584 0.209 0.000 1.175 229 A CA 2.002 54.158 52.037 0.198 0.000 0.628 229 A CB -0.436 18.658 19.000 0.157 0.000 0.814 229 A HN 0.572 nan 8.150 nan 0.000 0.444 230 K N -0.232 120.244 120.400 0.127 0.000 2.057 230 K HA -0.040 4.286 4.320 0.011 0.000 0.207 230 K C 2.294 179.110 176.600 0.360 0.000 1.049 230 K CA 1.136 57.607 56.287 0.305 0.000 0.931 230 K CB -0.326 32.310 32.500 0.227 0.000 0.714 230 K HN 0.435 nan 8.250 nan 0.000 0.440 231 A N 0.850 123.753 122.820 0.139 0.000 1.902 231 A HA -0.137 4.190 4.320 0.011 0.000 0.217 231 A C 1.901 179.592 177.584 0.178 0.000 1.181 231 A CA 1.261 53.419 52.037 0.201 0.000 0.623 231 A CB -0.619 18.374 19.000 -0.011 0.000 0.818 231 A HN 0.158 nan 8.150 nan 0.000 0.443 232 F N 0.411 120.461 119.950 0.167 0.000 2.146 232 F HA 0.008 4.542 4.527 0.012 0.000 0.298 232 F C 2.662 178.556 175.800 0.156 0.000 1.096 232 F CA 0.773 58.859 58.000 0.144 0.000 1.275 232 F CB -1.134 37.923 39.000 0.095 0.000 1.008 232 F HN 0.264 nan 8.300 nan 0.000 0.480 233 G N -0.661 108.363 108.800 0.373 0.000 2.450 233 G HA2 -0.172 3.795 3.960 0.011 0.000 0.220 233 G HA3 -0.172 3.795 3.960 0.011 0.000 0.220 233 G C 1.754 176.791 174.900 0.228 0.000 1.130 233 G CA 0.773 46.005 45.100 0.220 0.000 0.760 233 G HN 0.452 nan 8.290 nan 0.000 0.557 234 A N -0.669 122.409 122.820 0.430 0.000 2.208 234 A HA 0.477 4.804 4.320 0.011 0.000 0.209 234 A C 1.930 179.684 177.584 0.282 0.000 1.161 234 A CA 1.368 53.661 52.037 0.427 0.000 0.782 234 A CB -0.265 18.996 19.000 0.435 0.000 0.816 234 A HN 1.561 nan 8.150 nan 0.000 0.477 235 G N -2.348 106.622 108.800 0.283 0.000 2.192 235 G HA2 0.180 4.147 3.960 0.011 0.000 0.193 235 G HA3 0.180 4.147 3.960 0.011 0.000 0.193 235 G C 0.396 175.504 174.900 0.348 0.000 0.999 235 G CA -0.000 45.285 45.100 0.308 0.000 0.659 235 G HN 1.480 nan 8.290 nan 0.000 0.503 236 A N 0.519 123.517 122.820 0.296 0.000 2.540 236 A HA 0.485 4.811 4.320 0.011 0.000 0.239 236 A C 1.226 179.053 177.584 0.404 0.000 1.061 236 A CA 1.060 53.261 52.037 0.273 0.000 0.758 236 A CB 0.250 19.340 19.000 0.149 0.000 0.991 236 A HN 0.267 nan 8.150 nan 0.000 0.502 237 D N 1.039 121.644 120.400 0.340 0.000 2.162 237 D HA 0.072 4.719 4.640 0.011 0.000 0.205 237 D C -0.205 176.189 176.300 0.155 0.000 0.964 237 D CA 1.430 55.572 54.000 0.237 0.000 0.847 237 D CB 0.092 40.887 40.800 -0.008 0.000 0.988 237 D HN 0.563 nan 8.370 nan 0.000 0.480 238 F N 0.057 120.170 119.950 0.272 0.000 2.561 238 F HA 0.401 4.934 4.527 0.011 0.000 0.321 238 F C -0.060 175.750 175.800 0.017 0.000 1.065 238 F CA -1.080 57.049 58.000 0.216 0.000 0.934 238 F CB 2.150 41.143 39.000 -0.012 0.000 1.215 238 F HN -0.421 nan 8.300 nan 0.000 0.471 239 V N 3.128 123.099 119.914 0.096 0.000 2.540 239 V HA 0.418 4.545 4.120 0.011 0.000 0.302 239 V C -0.468 175.639 176.094 0.023 0.000 1.035 239 V CA -0.765 61.470 62.300 -0.109 0.000 0.873 239 V CB 1.848 33.382 31.823 -0.480 0.000 0.992 239 V HN 0.780 nan 8.190 nan 0.000 0.428 240 M N 5.797 125.408 119.600 0.018 0.000 2.268 240 M HA 0.631 5.118 4.480 0.011 0.000 0.344 240 M C -1.716 174.602 176.300 0.029 0.000 1.106 240 M CA -0.446 54.874 55.300 0.033 0.000 1.010 240 M CB 1.154 33.769 32.600 0.025 0.000 1.649 240 M HN 0.533 nan 8.290 nan 0.000 0.443 241 L N 4.838 126.083 121.223 0.036 0.000 2.325 241 L HA 0.539 4.886 4.340 0.011 0.000 0.281 241 L C 0.553 177.447 176.870 0.040 0.000 1.004 241 L CA -0.523 54.332 54.840 0.026 0.000 0.823 241 L CB 1.654 43.715 42.059 0.004 0.000 1.236 241 L HN 0.995 nan 8.230 nan 0.000 0.415 242 G N 1.587 110.427 108.800 0.066 0.000 2.651 242 G HA2 0.073 4.040 3.960 0.011 0.000 0.226 242 G HA3 0.073 4.040 3.960 0.011 0.000 0.226 242 G C 1.255 176.085 174.900 -0.116 0.000 1.542 242 G CA 0.726 45.887 45.100 0.101 0.000 0.868 242 G HN 0.730 nan 8.290 nan 0.000 0.588 243 G N 0.939 109.699 108.800 -0.068 0.000 2.469 243 G HA2 -0.259 3.708 3.960 0.011 0.000 0.220 243 G HA3 -0.259 3.708 3.960 0.011 0.000 0.220 243 G C 1.895 176.638 174.900 -0.261 0.000 1.136 243 G CA 1.222 46.120 45.100 -0.337 0.000 0.759 243 G HN 0.376 nan 8.290 nan 0.000 0.562 244 M N -0.343 119.191 119.600 -0.109 0.000 2.279 244 M HA 0.101 4.588 4.480 0.011 0.000 0.264 244 M C 2.066 178.367 176.300 0.002 0.000 1.062 244 M CA 1.036 56.303 55.300 -0.055 0.000 1.099 244 M CB -0.111 32.470 32.600 -0.031 0.000 1.394 244 M HN 0.157 nan 8.290 nan 0.000 0.426 245 L N -1.081 120.112 121.223 -0.050 0.000 2.616 245 L HA 0.301 4.648 4.340 0.011 0.000 0.229 245 L C 1.083 177.984 176.870 0.051 0.000 1.110 245 L CA -0.722 54.125 54.840 0.012 0.000 0.884 245 L CB -0.264 41.763 42.059 -0.054 0.000 1.115 245 L HN 0.074 nan 8.230 nan 0.000 0.481 246 A N -0.008 122.663 122.820 -0.249 0.000 2.366 246 A HA 0.471 4.797 4.320 0.011 0.000 0.249 246 A C 1.381 178.820 177.584 -0.243 0.000 1.084 246 A CA 0.636 52.438 52.037 -0.391 0.000 0.794 246 A CB 0.038 18.344 19.000 -1.156 0.000 1.034 246 A HN 0.483 nan 8.150 nan 0.000 0.491 247 G N 0.025 108.742 108.800 -0.139 0.000 2.159 247 G HA2 -0.205 3.762 3.960 0.011 0.000 0.256 247 G HA3 -0.205 3.762 3.960 0.011 0.000 0.256 247 G C 0.070 174.829 174.900 -0.234 0.000 0.977 247 G CA 0.866 45.891 45.100 -0.124 0.000 0.652 247 G HN 1.156 nan 8.290 nan 0.000 0.531 248 H N -0.258 118.779 119.070 -0.055 0.000 2.517 248 H HA 0.618 5.182 4.556 0.013 0.000 0.346 248 H C 1.779 177.161 175.328 0.091 0.000 1.222 248 H CA 0.192 56.176 56.048 -0.105 0.000 1.314 248 H CB 1.238 30.940 29.762 -0.101 0.000 1.609 248 H HN 0.062 nan 8.280 nan 0.000 0.571 249 S N 0.604 116.456 115.700 0.255 0.000 2.380 249 S HA -0.217 4.260 4.470 0.011 0.000 0.229 249 S C 1.410 176.141 174.600 0.218 0.000 1.043 249 S CA 1.866 60.265 58.200 0.333 0.000 1.038 249 S CB -0.182 63.174 63.200 0.261 0.000 0.872 249 S HN 0.626 nan 8.310 nan 0.000 0.456 250 E N 1.272 121.570 120.200 0.164 0.000 2.435 250 E HA 0.149 4.506 4.350 0.011 0.000 0.195 250 E C 0.480 177.150 176.600 0.117 0.000 1.029 250 E CA 0.006 56.476 56.400 0.118 0.000 0.865 250 E CB 0.052 29.791 29.700 0.067 0.000 0.833 250 E HN 0.263 nan 8.360 nan 0.000 0.510 251 S N 0.376 116.160 115.700 0.139 0.000 2.585 251 S HA 0.416 4.893 4.470 0.011 0.000 0.273 251 S C 0.727 175.393 174.600 0.110 0.000 1.339 251 S CA -0.319 57.948 58.200 0.110 0.000 1.028 251 S CB 1.123 64.387 63.200 0.105 0.000 0.906 251 S HN 0.323 nan 8.310 nan 0.000 0.528 252 G N -0.116 108.733 108.800 0.082 0.000 2.611 252 G HA2 0.539 4.506 3.960 0.011 0.000 0.273 252 G HA3 0.539 4.506 3.960 0.011 0.000 0.273 252 G C 0.311 175.261 174.900 0.084 0.000 1.305 252 G CA -0.104 45.038 45.100 0.071 0.000 1.010 252 G HN 1.388 nan 8.290 nan 0.000 0.509 253 G N -1.409 107.448 108.800 0.096 0.000 3.055 253 G HA2 0.194 4.160 3.960 0.011 0.000 0.686 253 G HA3 0.194 4.160 3.960 0.011 0.000 0.686 253 G C -0.325 174.650 174.900 0.126 0.000 1.087 253 G CA 0.168 45.354 45.100 0.142 0.000 0.779 253 G HN 0.907 nan 8.290 nan 0.000 0.599 254 E N 1.180 121.453 120.200 0.121 0.000 2.465 254 E HA 0.280 4.637 4.350 0.011 0.000 0.260 254 E C 0.917 177.561 176.600 0.074 0.000 0.980 254 E CA -0.587 55.859 56.400 0.077 0.000 0.927 254 E CB 0.516 30.250 29.700 0.056 0.000 0.934 254 E HN 0.613 nan 8.360 nan 0.000 0.459 255 L N 6.994 128.237 121.223 0.035 0.000 2.361 255 L HA 0.257 4.604 4.340 0.011 0.000 0.278 255 L C -0.763 176.112 176.870 0.008 0.000 1.113 255 L CA 0.182 55.017 54.840 -0.008 0.000 0.849 255 L CB -0.161 41.840 42.059 -0.097 0.000 1.155 255 L HN 0.677 nan 8.230 nan 0.000 0.452 256 I N 5.480 126.083 120.570 0.055 0.000 2.382 256 I HA 0.256 4.433 4.170 0.011 0.000 0.286 256 I C -0.146 176.041 176.117 0.118 0.000 1.002 256 I CA -0.437 60.911 61.300 0.080 0.000 1.135 256 I CB 1.647 39.705 38.000 0.096 0.000 1.288 256 I HN 0.516 nan 8.210 nan 0.000 0.448 257 E N 7.937 128.172 120.200 0.058 0.000 2.092 257 E HA 0.485 4.842 4.350 0.011 0.000 0.271 257 E C -0.767 175.882 176.600 0.081 0.000 0.919 257 E CA -0.732 55.702 56.400 0.056 0.000 0.760 257 E CB 1.299 30.995 29.700 -0.007 0.000 1.106 257 E HN 0.539 nan 8.360 nan 0.000 0.408 258 R N 1.522 122.110 120.500 0.146 0.000 2.698 258 R HA 0.344 4.691 4.340 0.011 0.000 0.275 258 R C -1.010 175.373 176.300 0.137 0.000 1.001 258 R CA -0.850 55.318 56.100 0.114 0.000 0.896 258 R CB 0.966 31.317 30.300 0.086 0.000 1.218 258 R HN 0.133 nan 8.270 nan 0.000 0.462 259 D N 1.210 121.658 120.400 0.081 0.000 2.751 259 D HA -0.182 4.465 4.640 0.011 0.000 0.233 259 D C 0.983 177.323 176.300 0.068 0.000 1.149 259 D CA 2.252 56.295 54.000 0.072 0.000 0.682 259 D CB -1.112 39.737 40.800 0.082 0.000 1.068 259 D HN 1.127 nan 8.370 nan 0.000 0.429 260 G N -1.046 107.783 108.800 0.048 0.000 2.184 260 G HA2 -0.384 3.583 3.960 0.011 0.000 0.264 260 G HA3 -0.384 3.583 3.960 0.011 0.000 0.264 260 G C 0.400 175.303 174.900 0.006 0.000 0.975 260 G CA 1.026 46.140 45.100 0.024 0.000 0.642 260 G HN 0.539 nan 8.290 nan 0.000 0.536 261 K N -0.370 120.037 120.400 0.012 0.000 2.295 261 K HA 0.685 5.012 4.320 0.011 0.000 0.239 261 K C -0.170 176.331 176.600 -0.166 0.000 0.991 261 K CA -0.893 55.330 56.287 -0.108 0.000 0.845 261 K CB 1.524 33.912 32.500 -0.187 0.000 1.197 261 K HN 0.053 nan 8.250 nan 0.000 0.441 262 K N 1.641 121.856 120.400 -0.308 0.000 2.270 262 K HA 0.402 4.729 4.320 0.011 0.000 0.255 262 K C -1.329 175.031 176.600 -0.401 0.000 0.936 262 K CA -0.669 55.474 56.287 -0.240 0.000 0.809 262 K CB 1.250 33.645 32.500 -0.175 0.000 1.131 262 K HN 0.418 nan 8.250 nan 0.000 0.427 263 Y N 0.471 120.796 120.300 0.042 0.000 2.576 263 Y HA 0.404 4.956 4.550 0.004 0.000 0.346 263 Y C -0.108 175.840 175.900 0.079 0.000 1.018 263 Y CA -1.125 57.022 58.100 0.079 0.000 1.050 263 Y CB 1.819 40.312 38.460 0.055 0.000 1.280 263 Y HN 0.138 nan 8.280 nan 0.000 0.474 264 K N 2.242 122.814 120.400 0.287 0.000 2.324 264 K HA 0.475 4.802 4.320 0.011 0.000 0.253 264 K C -1.096 175.634 176.600 0.217 0.000 0.932 264 K CA -0.801 55.616 56.287 0.216 0.000 0.799 264 K CB 2.578 35.202 32.500 0.207 0.000 1.154 264 K HN 0.610 nan 8.250 nan 0.000 0.425 265 L N 2.638 123.981 121.223 0.201 0.000 2.456 265 L HA 0.296 4.642 4.340 0.011 0.000 0.272 265 L C -0.081 176.967 176.870 0.296 0.000 1.189 265 L CA 0.029 55.014 54.840 0.242 0.000 0.846 265 L CB 0.114 42.329 42.059 0.261 0.000 1.111 265 L HN 0.522 nan 8.230 nan 0.000 0.475 266 F N 4.331 124.334 119.950 0.088 0.000 2.574 266 F HA 0.567 5.098 4.527 0.008 0.000 0.313 266 F C -1.203 174.611 175.800 0.023 0.000 1.130 266 F CA -0.721 57.245 58.000 -0.057 0.000 0.936 266 F CB 1.455 40.438 39.000 -0.029 0.000 1.219 266 F HN 0.384 nan 8.300 nan 0.000 0.445 267 Y N 2.789 122.757 120.300 -0.554 0.000 2.592 267 Y HA 0.729 5.285 4.550 0.010 0.000 0.334 267 Y C -0.368 175.245 175.900 -0.478 0.000 1.136 267 Y CA -1.640 56.200 58.100 -0.433 0.000 1.042 267 Y CB 0.609 38.956 38.460 -0.189 0.000 1.325 267 Y HN 0.780 nan 8.280 nan 0.000 0.457 268 G N 2.229 110.918 108.800 -0.185 0.000 2.527 268 G HA2 0.316 4.283 3.960 0.011 0.000 0.248 268 G HA3 0.316 4.283 3.960 0.011 0.000 0.248 268 G C 0.365 175.284 174.900 0.031 0.000 1.231 268 G CA -0.812 44.205 45.100 -0.138 0.000 0.838 268 G HN 0.714 nan 8.290 nan 0.000 0.570 269 M N 1.646 121.255 119.600 0.016 0.000 2.557 269 M HA -0.016 4.471 4.480 0.011 0.000 0.259 269 M C 2.211 178.559 176.300 0.080 0.000 1.086 269 M CA 0.859 56.211 55.300 0.087 0.000 1.096 269 M CB -0.535 32.103 32.600 0.064 0.000 1.424 269 M HN 0.636 nan 8.290 nan 0.000 0.488 270 S N -1.042 114.681 115.700 0.038 0.000 2.575 270 S HA 0.146 4.622 4.470 0.011 0.000 0.237 270 S C 0.659 175.264 174.600 0.009 0.000 0.975 270 S CA -0.371 57.843 58.200 0.023 0.000 0.960 270 S CB -0.320 62.883 63.200 0.004 0.000 0.822 270 S HN 0.391 nan 8.310 nan 0.000 0.472 271 S N 1.154 116.865 115.700 0.017 0.000 2.584 271 S HA 0.255 4.731 4.470 0.011 0.000 0.270 271 S C 1.049 175.624 174.600 -0.042 0.000 1.346 271 S CA -0.465 57.728 58.200 -0.012 0.000 1.018 271 S CB 0.514 63.715 63.200 0.002 0.000 0.899 271 S HN 0.269 nan 8.310 nan 0.000 0.542 272 E N 0.823 120.984 120.200 -0.065 0.000 2.118 272 E HA -0.212 4.145 4.350 0.011 0.000 0.195 272 E C 1.751 178.261 176.600 -0.151 0.000 0.992 272 E CA 1.483 57.830 56.400 -0.088 0.000 0.804 272 E CB -0.437 29.215 29.700 -0.081 0.000 0.741 272 E HN 0.869 nan 8.360 nan 0.000 0.458 273 M N 0.382 119.850 119.600 -0.219 0.000 2.065 273 M HA -0.204 4.283 4.480 0.011 0.000 0.259 273 M C 2.185 178.206 176.300 -0.465 0.000 1.069 273 M CA 2.167 57.229 55.300 -0.397 0.000 1.110 273 M CB -0.090 32.150 32.600 -0.600 0.000 1.328 273 M HN 0.091 nan 8.290 nan 0.000 0.405 274 A N 0.273 122.891 122.820 -0.337 0.000 1.902 274 A HA -0.193 4.134 4.320 0.011 0.000 0.217 274 A C 2.079 179.640 177.584 -0.039 0.000 1.181 274 A CA 2.029 54.005 52.037 -0.100 0.000 0.623 274 A CB -0.737 18.383 19.000 0.200 0.000 0.818 274 A HN 0.660 nan 8.150 nan 0.000 0.443 275 M N -1.078 118.501 119.600 -0.035 0.000 2.175 275 M HA -0.120 4.366 4.480 0.011 0.000 0.264 275 M C 2.275 178.539 176.300 -0.059 0.000 1.063 275 M CA 1.495 56.793 55.300 -0.004 0.000 1.119 275 M CB -0.243 32.351 32.600 -0.009 0.000 1.377 275 M HN 0.351 nan 8.290 nan 0.000 0.415 276 K N 0.733 121.054 120.400 -0.131 0.000 2.057 276 K HA -0.179 4.148 4.320 0.011 0.000 0.206 276 K C 2.015 178.481 176.600 -0.223 0.000 1.050 276 K CA 1.264 57.459 56.287 -0.153 0.000 0.935 276 K CB -0.068 32.332 32.500 -0.167 0.000 0.715 276 K HN 0.205 nan 8.250 nan 0.000 0.439 277 K N -0.528 119.646 120.400 -0.375 0.000 2.147 277 K HA -0.126 4.201 4.320 0.011 0.000 0.205 277 K C 0.170 176.369 176.600 -0.670 0.000 1.049 277 K CA 1.158 57.077 56.287 -0.613 0.000 0.936 277 K CB 0.080 32.032 32.500 -0.914 0.000 0.722 277 K HN 0.038 nan 8.250 nan 0.000 0.446 288 S N 0.418 116.105 115.700 -0.021 0.000 2.500 288 S HA 0.645 5.122 4.470 0.011 0.000 0.301 288 S C -0.175 174.413 174.600 -0.020 0.000 1.092 288 S CA -0.242 57.945 58.200 -0.021 0.000 1.030 288 S CB 1.364 64.549 63.200 -0.026 0.000 1.031 288 S HN 0.626 nan 8.310 nan 0.000 0.483 289 E N 2.312 122.501 120.200 -0.018 0.000 2.789 289 E HA 0.312 4.669 4.350 0.011 0.000 0.208 289 E C 0.199 176.787 176.600 -0.020 0.000 0.988 289 E CA -0.363 56.026 56.400 -0.018 0.000 1.092 289 E CB 1.004 30.694 29.700 -0.017 0.000 1.066 289 E HN 0.686 nan 8.360 nan 0.000 0.465 290 G N 1.179 109.966 108.800 -0.023 0.000 2.672 290 G HA2 0.499 4.466 3.960 0.011 0.000 0.292 290 G HA3 0.499 4.466 3.960 0.011 0.000 0.292 290 G C -1.126 173.754 174.900 -0.033 0.000 1.375 290 G CA -0.666 44.415 45.100 -0.031 0.000 0.890 290 G HN 0.027 nan 8.290 nan 0.000 0.476 291 K N -1.185 119.189 120.400 -0.044 0.000 2.372 291 K HA 0.818 5.144 4.320 0.011 0.000 0.251 291 K C -1.151 175.429 176.600 -0.033 0.000 1.055 291 K CA -0.761 55.505 56.287 -0.036 0.000 0.879 291 K CB 1.843 34.325 32.500 -0.029 0.000 1.384 291 K HN 0.360 nan 8.250 nan 0.000 0.465 292 T N 0.992 115.538 114.554 -0.014 0.000 2.855 292 T HA 0.514 4.871 4.350 0.011 0.000 0.281 292 T C -0.640 174.074 174.700 0.024 0.000 1.007 292 T CA -0.680 61.434 62.100 0.022 0.000 1.009 292 T CB 1.396 70.268 68.868 0.007 0.000 0.983 292 T HN 0.535 nan 8.240 nan 0.000 0.455 293 V N 0.251 120.205 119.914 0.066 0.000 3.102 293 V HA 0.727 4.854 4.120 0.011 0.000 0.312 293 V C -0.991 175.176 176.094 0.122 0.000 1.135 293 V CA -1.164 61.189 62.300 0.088 0.000 1.022 293 V CB 2.226 34.128 31.823 0.131 0.000 1.056 293 V HN 0.832 nan 8.190 nan 0.000 0.436 294 E N 1.093 121.343 120.200 0.084 0.000 2.145 294 E HA 0.588 4.944 4.350 0.011 0.000 0.270 294 E C -1.317 175.412 176.600 0.216 0.000 0.906 294 E CA -0.676 55.790 56.400 0.111 0.000 0.761 294 E CB 2.272 31.916 29.700 -0.093 0.000 1.116 294 E HN 0.632 nan 8.360 nan 0.000 0.408 295 V N 5.078 125.145 119.914 0.256 0.000 2.432 295 V HA 0.210 4.337 4.120 0.011 0.000 0.275 295 V C -2.168 174.067 176.094 0.235 0.000 1.043 295 V CA -2.206 60.216 62.300 0.204 0.000 0.925 295 V CB 0.924 32.802 31.823 0.092 0.000 0.985 295 V HN 0.569 nan 8.190 nan 0.000 0.466 296 P HA -0.047 nan 4.420 nan 0.000 0.262 296 P C -0.382 176.910 177.300 -0.012 0.000 1.182 296 P CA 0.030 63.112 63.100 -0.031 0.000 0.761 296 P CB 0.140 31.806 31.700 -0.055 0.000 0.795 297 F N 4.274 124.120 119.950 -0.172 0.000 2.572 297 F HA 0.025 4.557 4.527 0.009 0.000 0.370 297 F C 1.218 176.932 175.800 -0.144 0.000 1.103 297 F CA 0.472 58.393 58.000 -0.131 0.000 1.286 297 F CB 0.541 39.477 39.000 -0.107 0.000 1.105 297 F HN 0.286 nan 8.300 nan 0.000 0.583 298 K N 3.907 123.777 120.400 -0.883 0.000 2.373 298 K HA 0.377 4.704 4.320 0.011 0.000 0.200 298 K C 0.872 177.058 176.600 -0.689 0.000 1.054 298 K CA 0.306 56.172 56.287 -0.701 0.000 1.065 298 K CB 0.309 32.313 32.500 -0.825 0.000 0.886 298 K HN 0.985 nan 8.250 nan 0.000 0.546 299 G N 1.985 110.019 108.800 -1.276 0.000 2.542 299 G HA2 -0.222 3.745 3.960 0.011 0.000 0.235 299 G HA3 -0.222 3.745 3.960 0.011 0.000 0.235 299 G C -1.271 173.535 174.900 -0.157 0.000 1.286 299 G CA -0.519 44.221 45.100 -0.600 0.000 0.904 299 G HN 0.182 nan 8.290 nan 0.000 0.577 300 D N 0.016 120.446 120.400 0.051 0.000 2.350 300 D HA 0.344 4.990 4.640 0.011 0.000 0.249 300 D C 1.430 177.713 176.300 -0.030 0.000 1.119 300 D CA 0.174 54.190 54.000 0.026 0.000 0.886 300 D CB 1.689 42.463 40.800 -0.043 0.000 1.195 300 D HN 0.511 nan 8.370 nan 0.000 0.437 301 V N 2.669 122.475 119.914 -0.181 0.000 2.759 301 V HA -0.203 3.924 4.120 0.011 0.000 0.256 301 V C 2.069 177.934 176.094 -0.382 0.000 1.080 301 V CA 2.061 64.034 62.300 -0.545 0.000 1.101 301 V CB -0.289 31.179 31.823 -0.592 0.000 0.698 301 V HN 0.645 nan 8.190 nan 0.000 0.477 302 E N -0.898 119.122 120.200 -0.300 0.000 2.118 302 E HA -0.301 4.056 4.350 0.011 0.000 0.195 302 E C 1.994 178.411 176.600 -0.304 0.000 0.992 302 E CA 1.756 57.992 56.400 -0.274 0.000 0.804 302 E CB -0.248 29.395 29.700 -0.095 0.000 0.741 302 E HN 0.799 nan 8.360 nan 0.000 0.458 303 H N -0.205 118.826 119.070 -0.065 0.000 2.423 303 H HA -0.040 4.523 4.556 0.011 0.000 0.297 303 H C 2.122 177.399 175.328 -0.086 0.000 1.075 303 H CA 1.732 57.751 56.048 -0.049 0.000 1.342 303 H CB -0.449 29.304 29.762 -0.015 0.000 1.395 303 H HN 0.228 nan 8.280 nan 0.000 0.530 304 T N 1.854 116.392 114.554 -0.027 0.000 2.812 304 T HA -0.047 4.310 4.350 0.011 0.000 0.264 304 T C 2.206 176.815 174.700 -0.153 0.000 1.042 304 T CA 0.549 62.618 62.100 -0.053 0.000 1.140 304 T CB -0.020 68.823 68.868 -0.042 0.000 0.870 304 T HN 0.105 nan 8.240 nan 0.000 0.445 305 I N 1.692 122.081 120.570 -0.302 0.000 2.163 305 I HA -0.125 4.051 4.170 0.011 0.000 0.243 305 I C 2.486 178.388 176.117 -0.358 0.000 1.085 305 I CA 1.448 62.495 61.300 -0.421 0.000 1.347 305 I CB -1.125 36.385 38.000 -0.816 0.000 1.044 305 I HN 0.248 nan 8.210 nan 0.000 0.408 306 R N 0.476 120.781 120.500 -0.325 0.000 2.091 306 R HA -0.243 4.104 4.340 0.011 0.000 0.238 306 R C 2.015 178.288 176.300 -0.045 0.000 1.136 306 R CA 2.060 58.091 56.100 -0.116 0.000 0.959 306 R CB -0.517 29.786 30.300 0.006 0.000 0.856 306 R HN 0.395 nan 8.270 nan 0.000 0.437 307 D N 0.462 120.840 120.400 -0.036 0.000 2.117 307 D HA -0.121 4.526 4.640 0.011 0.000 0.197 307 D C 1.790 178.082 176.300 -0.014 0.000 0.987 307 D CA 1.111 55.104 54.000 -0.011 0.000 0.829 307 D CB 0.036 40.835 40.800 -0.001 0.000 0.961 307 D HN 0.136 nan 8.370 nan 0.000 0.460 308 I N -0.027 120.520 120.570 -0.038 0.000 2.179 308 I HA -0.230 3.947 4.170 0.011 0.000 0.242 308 I C 2.323 178.445 176.117 0.009 0.000 1.088 308 I CA 0.746 62.036 61.300 -0.017 0.000 1.357 308 I CB -0.185 37.795 38.000 -0.033 0.000 1.051 308 I HN 0.127 nan 8.210 nan 0.000 0.409 309 L N 0.140 121.356 121.223 -0.012 0.000 2.056 309 L HA -0.090 4.257 4.340 0.011 0.000 0.207 309 L C 2.713 179.598 176.870 0.027 0.000 1.078 309 L CA 1.417 56.268 54.840 0.017 0.000 0.749 309 L CB -1.280 40.788 42.059 0.014 0.000 0.901 309 L HN 0.324 nan 8.230 nan 0.000 0.433 310 G N 0.098 108.910 108.800 0.020 0.000 2.440 310 G HA2 -0.231 3.736 3.960 0.011 0.000 0.218 310 G HA3 -0.231 3.736 3.960 0.011 0.000 0.218 310 G C 1.584 176.505 174.900 0.034 0.000 1.154 310 G CA 0.854 45.969 45.100 0.025 0.000 0.767 310 G HN 0.485 nan 8.290 nan 0.000 0.552 311 G N 0.939 109.763 108.800 0.040 0.000 2.418 311 G HA2 -0.143 3.824 3.960 0.011 0.000 0.217 311 G HA3 -0.143 3.824 3.960 0.011 0.000 0.217 311 G C 1.783 176.730 174.900 0.078 0.000 1.158 311 G CA 0.847 45.982 45.100 0.059 0.000 0.771 311 G HN 0.452 nan 8.290 nan 0.000 0.545 312 I N 0.049 120.664 120.570 0.075 0.000 2.315 312 I HA -0.100 4.077 4.170 0.011 0.000 0.248 312 I C 2.982 179.133 176.117 0.058 0.000 1.117 312 I CA 0.690 62.044 61.300 0.090 0.000 1.404 312 I CB -0.165 37.904 38.000 0.113 0.000 1.071 312 I HN 0.053 nan 8.210 nan 0.000 0.419 313 R N 0.312 120.832 120.500 0.034 0.000 2.091 313 R HA -0.125 4.222 4.340 0.011 0.000 0.238 313 R C 2.478 178.782 176.300 0.007 0.000 1.136 313 R CA 1.739 57.845 56.100 0.010 0.000 0.959 313 R CB -0.392 29.908 30.300 0.001 0.000 0.856 313 R HN 0.299 nan 8.270 nan 0.000 0.437 314 S N -0.055 115.660 115.700 0.024 0.000 2.383 314 S HA -0.092 4.385 4.470 0.011 0.000 0.227 314 S C 1.908 176.582 174.600 0.123 0.000 1.026 314 S CA 1.589 59.791 58.200 0.005 0.000 0.981 314 S CB -0.166 63.061 63.200 0.046 0.000 0.818 314 S HN 0.386 nan 8.310 nan 0.000 0.472 315 T N 1.522 116.186 114.554 0.184 0.000 2.684 315 T HA -0.151 4.206 4.350 0.011 0.000 0.267 315 T C 2.042 176.836 174.700 0.156 0.000 1.036 315 T CA 1.412 63.645 62.100 0.223 0.000 1.148 315 T CB -0.722 68.239 68.868 0.154 0.000 0.863 315 T HN 0.442 nan 8.240 nan 0.000 0.436 316 C N 1.543 120.890 119.300 0.078 0.000 2.413 316 C HA -0.100 4.367 4.460 0.011 0.000 0.276 316 C C 3.117 178.121 174.990 0.023 0.000 1.248 316 C CA 1.227 60.265 59.018 0.034 0.000 1.742 316 C CB -1.447 26.291 27.740 -0.003 0.000 2.017 316 C HN 0.610 nan 8.230 nan 0.000 0.481 317 T N -0.281 114.267 114.554 -0.010 0.000 2.708 317 T HA -0.164 4.193 4.350 0.011 0.000 0.266 317 T C 1.499 176.173 174.700 -0.043 0.000 1.037 317 T CA 1.659 63.717 62.100 -0.071 0.000 1.146 317 T CB -0.444 68.329 68.868 -0.158 0.000 0.865 317 T HN 0.532 nan 8.240 nan 0.000 0.435 318 Y N 1.188 121.490 120.300 0.005 0.000 2.274 318 Y HA -0.069 4.488 4.550 0.012 0.000 0.290 318 Y C 2.487 178.388 175.900 0.002 0.000 1.145 318 Y CA 0.641 58.745 58.100 0.007 0.000 1.203 318 Y CB -0.470 37.999 38.460 0.014 0.000 0.984 318 Y HN 0.186 nan 8.280 nan 0.000 0.533 319 V N -3.534 116.474 119.914 0.157 0.000 3.647 319 V HA 0.488 4.615 4.120 0.011 0.000 0.279 319 V C 1.453 177.571 176.094 0.040 0.000 1.314 319 V CA 0.533 62.880 62.300 0.080 0.000 1.125 319 V CB -0.226 31.625 31.823 0.047 0.000 0.907 319 V HN 0.424 nan 8.190 nan 0.000 0.434 320 G N 0.260 109.080 108.800 0.032 0.000 2.147 320 G HA2 -0.075 3.892 3.960 0.011 0.000 0.244 320 G HA3 -0.075 3.892 3.960 0.011 0.000 0.244 320 G C 0.260 175.158 174.900 -0.004 0.000 1.005 320 G CA 0.224 45.328 45.100 0.008 0.000 0.713 320 G HN 1.756 nan 8.290 nan 0.000 0.515 321 A N -0.187 122.630 122.820 -0.004 0.000 2.269 321 A HA 0.846 5.173 4.320 0.011 0.000 0.302 321 A C 1.333 178.902 177.584 -0.026 0.000 1.266 321 A CA 0.905 52.931 52.037 -0.017 0.000 0.894 321 A CB 0.896 19.885 19.000 -0.018 0.000 1.147 321 A HN 1.707 nan 8.150 nan 0.000 0.537 322 A N 3.099 125.901 122.820 -0.031 0.000 2.119 322 A HA 0.193 4.520 4.320 0.011 0.000 0.216 322 A C 0.939 178.494 177.584 -0.048 0.000 1.152 322 A CA 0.975 52.990 52.037 -0.036 0.000 0.708 322 A CB 0.029 19.009 19.000 -0.033 0.000 0.805 322 A HN 0.714 nan 8.150 nan 0.000 0.460 323 K N -1.674 118.693 120.400 -0.056 0.000 2.477 323 K HA 0.411 4.738 4.320 0.011 0.000 0.255 323 K C -0.014 176.529 176.600 -0.094 0.000 0.952 323 K CA -0.816 55.424 56.287 -0.078 0.000 0.826 323 K CB 1.713 34.164 32.500 -0.081 0.000 1.331 323 K HN -0.019 nan 8.250 nan 0.000 0.437 324 L N 2.626 123.767 121.223 -0.137 0.000 2.187 324 L HA -0.112 4.235 4.340 0.011 0.000 0.213 324 L C 2.104 178.880 176.870 -0.157 0.000 1.100 324 L CA 1.927 56.653 54.840 -0.190 0.000 0.765 324 L CB -0.370 41.498 42.059 -0.318 0.000 0.904 324 L HN 0.681 nan 8.230 nan 0.000 0.437 325 K N -0.241 120.079 120.400 -0.134 0.000 2.160 325 K HA -0.216 4.110 4.320 0.011 0.000 0.206 325 K C 1.558 178.128 176.600 -0.049 0.000 1.047 325 K CA 1.934 58.169 56.287 -0.087 0.000 0.930 325 K CB -0.047 32.397 32.500 -0.093 0.000 0.720 325 K HN 0.570 nan 8.250 nan 0.000 0.450 326 E N 0.209 120.378 120.200 -0.051 0.000 2.478 326 E HA -0.086 4.271 4.350 0.011 0.000 0.194 326 E C 1.611 178.199 176.600 -0.021 0.000 1.045 326 E CA -0.104 56.277 56.400 -0.032 0.000 0.868 326 E CB 0.133 29.814 29.700 -0.032 0.000 0.885 326 E HN 0.155 nan 8.360 nan 0.000 0.505 327 L N 1.627 122.837 121.223 -0.023 0.000 1.994 327 L HA -0.205 4.142 4.340 0.011 0.000 0.208 327 L C 2.344 179.218 176.870 0.006 0.000 1.071 327 L CA 2.344 57.182 54.840 -0.003 0.000 0.745 327 L CB -0.790 41.273 42.059 0.007 0.000 0.892 327 L HN 0.093 nan 8.230 nan 0.000 0.431 328 S N -0.915 114.806 115.700 0.035 0.000 2.399 328 S HA -0.256 4.221 4.470 0.011 0.000 0.231 328 S C 2.204 176.802 174.600 -0.004 0.000 1.022 328 S CA 1.149 59.370 58.200 0.035 0.000 0.983 328 S CB -0.734 62.528 63.200 0.103 0.000 0.803 328 S HN 0.539 nan 8.310 nan 0.000 0.480 329 R N 1.394 121.893 120.500 -0.001 0.000 2.096 329 R HA 0.090 4.437 4.340 0.011 0.000 0.235 329 R C 2.057 178.340 176.300 -0.027 0.000 1.127 329 R CA 1.088 57.182 56.100 -0.010 0.000 0.968 329 R CB -0.069 30.227 30.300 -0.007 0.000 0.861 329 R HN 0.392 nan 8.270 nan 0.000 0.440 330 R N -0.434 120.047 120.500 -0.032 0.000 2.334 330 R HA 0.093 4.440 4.340 0.011 0.000 0.220 330 R C -0.240 176.019 176.300 -0.069 0.000 0.917 330 R CA 0.153 56.231 56.100 -0.037 0.000 1.073 330 R CB 0.686 30.975 30.300 -0.019 0.000 1.056 330 R HN 0.004 nan 8.270 nan 0.000 0.506 331 T N 1.098 115.578 114.554 -0.123 0.000 2.771 331 T HA 0.210 4.566 4.350 0.011 0.000 0.291 331 T C -0.132 174.391 174.700 -0.296 0.000 0.954 331 T CA 0.144 62.092 62.100 -0.253 0.000 1.045 331 T CB 1.683 70.315 68.868 -0.393 0.000 0.917 331 T HN -0.077 nan 8.240 nan 0.000 0.484 332 T N 4.328 118.726 114.554 -0.260 0.000 2.840 332 T HA 0.466 4.822 4.350 0.011 0.000 0.287 332 T C -0.564 174.047 174.700 -0.147 0.000 0.991 332 T CA -0.524 61.470 62.100 -0.176 0.000 0.964 332 T CB 0.280 69.115 68.868 -0.055 0.000 0.954 332 T HN 0.275 nan 8.240 nan 0.000 0.438 333 F N 3.355 123.330 119.950 0.043 0.000 2.412 333 F HA 0.418 4.953 4.527 0.012 0.000 0.348 333 F C 0.533 176.350 175.800 0.029 0.000 1.102 333 F CA -1.498 56.526 58.000 0.041 0.000 1.196 333 F CB 0.497 39.527 39.000 0.050 0.000 1.144 333 F HN 0.292 nan 8.300 nan 0.000 0.541 334 I N 3.582 124.298 120.570 0.243 0.000 2.336 334 I HA 0.277 4.454 4.170 0.011 0.000 0.292 334 I C 0.195 176.376 176.117 0.106 0.000 0.991 334 I CA -0.938 60.441 61.300 0.132 0.000 1.227 334 I CB 1.082 39.132 38.000 0.084 0.000 1.366 334 I HN 0.420 nan 8.210 nan 0.000 0.466 335 R N 6.142 126.685 120.500 0.071 0.000 2.389 335 R HA 0.474 4.821 4.340 0.011 0.000 0.295 335 R C -0.673 175.640 176.300 0.022 0.000 1.075 335 R CA -0.174 55.946 56.100 0.033 0.000 1.005 335 R CB 0.443 30.758 30.300 0.024 0.000 0.987 335 R HN 0.542 nan 8.270 nan 0.000 0.452 336 V N 0.000 119.920 119.914 0.010 0.000 2.409 336 V HA 0.000 4.127 4.120 0.011 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.829 31.823 0.010 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556