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 2h0r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 1.203 121.747 120.400 0.240 0.000 2.218 2 K HA 0.691 5.011 4.320 -0.000 0.000 0.276 2 K C 0.063 176.895 176.600 0.386 0.000 1.022 2 K CA 0.005 56.501 56.287 0.349 0.000 0.946 2 K CB 1.085 33.780 32.500 0.325 0.000 1.000 2 K HN 0.411 nan 8.250 nan 0.000 0.468 3 T N 2.454 117.218 114.554 0.351 0.000 2.991 3 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 3 T C -1.470 173.217 174.700 -0.020 0.000 1.015 3 T CA -0.744 61.456 62.100 0.167 0.000 1.007 3 T CB 0.953 69.884 68.868 0.104 0.000 1.034 3 T HN 0.319 nan 8.240 nan 0.000 0.446 4 L N 4.754 125.759 121.223 -0.365 0.000 2.295 4 L HA 0.709 5.049 4.340 -0.000 0.000 0.285 4 L C -1.156 175.484 176.870 -0.383 0.000 1.035 4 L CA -0.324 54.113 54.840 -0.671 0.000 0.806 4 L CB 0.458 41.567 42.059 -1.582 0.000 1.214 4 L HN 0.643 nan 8.230 nan 0.000 0.426 5 I N 6.031 126.446 120.570 -0.259 0.000 2.355 5 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 5 I C -0.762 175.246 176.117 -0.182 0.000 0.999 5 I CA -0.825 60.360 61.300 -0.192 0.000 1.163 5 I CB 1.728 39.653 38.000 -0.125 0.000 1.316 5 I HN 0.298 nan 8.210 nan 0.000 0.454 6 V N 7.592 127.393 119.914 -0.189 0.000 2.348 6 V HA 0.227 4.347 4.120 -0.000 0.000 0.270 6 V C 0.177 176.197 176.094 -0.122 0.000 1.037 6 V CA -0.611 61.597 62.300 -0.153 0.000 0.872 6 V CB 1.381 33.108 31.823 -0.160 0.000 1.002 6 V HN 0.377 nan 8.190 nan 0.000 0.464 7 V N 4.676 124.531 119.914 -0.100 0.000 2.348 7 V HA 0.334 4.454 4.120 -0.000 0.000 0.270 7 V C 0.170 176.202 176.094 -0.103 0.000 1.037 7 V CA -0.360 61.881 62.300 -0.097 0.000 0.872 7 V CB 0.718 32.491 31.823 -0.084 0.000 1.002 7 V HN 1.017 nan 8.190 nan 0.000 0.464 8 D N 3.987 124.339 120.400 -0.080 0.000 2.699 8 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 8 D C 0.317 176.625 176.300 0.014 0.000 1.136 8 D CA 0.646 54.629 54.000 -0.028 0.000 0.668 8 D CB -0.314 40.412 40.800 -0.124 0.000 1.060 8 D HN 0.353 nan 8.370 nan 0.000 0.429 9 M N 0.737 120.332 119.600 -0.009 0.000 3.596 9 M HA 0.104 4.584 4.480 -0.000 0.000 0.219 9 M C 0.571 176.875 176.300 0.007 0.000 1.471 9 M CA 0.663 55.964 55.300 0.002 0.000 1.644 9 M CB -0.499 32.084 32.600 -0.028 0.000 1.083 9 M HN 0.082 nan 8.290 nan 0.000 0.579 10 Q N -0.227 119.620 119.800 0.079 0.000 2.241 10 Q HA 0.359 4.699 4.340 -0.000 0.000 0.262 10 Q C 0.881 176.794 176.000 -0.145 0.000 1.014 10 Q CA -0.833 54.952 55.803 -0.031 0.000 0.885 10 Q CB 1.416 30.155 28.738 0.003 0.000 1.311 10 Q HN 0.306 nan 8.270 nan 0.000 0.461 11 N N 0.744 119.210 118.700 -0.391 0.000 2.149 11 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 11 N C 0.516 175.740 175.510 -0.477 0.000 1.019 11 N CA 1.237 53.906 53.050 -0.636 0.000 0.857 11 N CB 0.043 37.589 38.487 -1.569 0.000 0.997 11 N HN 0.536 nan 8.380 nan 0.000 0.426 12 D N -0.560 119.560 120.400 -0.467 0.000 2.269 12 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 12 D C 1.200 177.292 176.300 -0.347 0.000 0.963 12 D CA 0.500 54.271 54.000 -0.381 0.000 0.864 12 D CB 0.012 40.544 40.800 -0.447 0.000 0.936 12 D HN 0.220 nan 8.370 nan 0.000 0.505 13 F N -0.343 119.547 119.950 -0.100 0.000 2.505 13 F HA 0.128 4.655 4.527 -0.000 0.000 0.289 13 F C 2.127 177.897 175.800 -0.049 0.000 1.101 13 F CA 0.074 58.024 58.000 -0.084 0.000 1.446 13 F CB 0.208 39.148 39.000 -0.100 0.000 1.123 13 F HN -0.088 nan 8.300 nan 0.000 0.564 14 I N -1.605 119.034 120.570 0.116 0.000 3.039 14 I HA 0.049 4.219 4.170 -0.000 0.000 0.270 14 I C 1.097 177.254 176.117 0.067 0.000 1.150 14 I CA 0.493 61.839 61.300 0.076 0.000 1.448 14 I CB -0.962 37.065 38.000 0.044 0.000 1.197 14 I HN -0.077 nan 8.210 nan 0.000 0.450 15 S N 3.509 119.245 115.700 0.060 0.000 2.549 15 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 15 S C -1.186 173.510 174.600 0.159 0.000 1.321 15 S CA -1.050 57.237 58.200 0.146 0.000 1.054 15 S CB 0.966 64.346 63.200 0.300 0.000 0.899 15 S HN -0.036 nan 8.310 nan 0.000 0.497 16 P HA -0.114 nan 4.420 nan 0.000 0.218 16 P C 1.293 178.668 177.300 0.125 0.000 1.148 16 P CA 1.191 64.356 63.100 0.108 0.000 0.822 16 P CB -0.056 31.690 31.700 0.077 0.000 0.784 17 L N -1.337 119.988 121.223 0.170 0.000 2.551 17 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 17 L C 1.584 178.621 176.870 0.279 0.000 1.153 17 L CA 0.040 54.961 54.840 0.135 0.000 0.851 17 L CB -1.086 40.960 42.059 -0.022 0.000 0.959 17 L HN -0.013 nan 8.230 nan 0.000 0.451 18 G N -0.620 108.399 108.800 0.364 0.000 2.527 18 G HA2 0.136 4.096 3.960 -0.000 0.000 0.248 18 G HA3 0.136 4.096 3.960 -0.000 0.000 0.248 18 G C 1.010 175.988 174.900 0.130 0.000 1.231 18 G CA 0.218 45.482 45.100 0.273 0.000 0.838 18 G HN 0.260 nan 8.290 nan 0.000 0.570 19 S N 0.139 115.880 115.700 0.068 0.000 2.522 19 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 19 S C 0.941 175.564 174.600 0.037 0.000 0.986 19 S CA 0.432 58.654 58.200 0.036 0.000 0.929 19 S CB 0.063 63.259 63.200 -0.007 0.000 0.769 19 S HN 0.385 nan 8.310 nan 0.000 0.529 20 L N 2.516 123.735 121.223 -0.006 0.000 2.861 20 L HA 0.429 4.769 4.340 -0.000 0.000 0.290 20 L C -0.582 176.350 176.870 0.104 0.000 1.346 20 L CA 0.063 54.924 54.840 0.035 0.000 0.779 20 L CB 0.257 42.223 42.059 -0.155 0.000 1.143 20 L HN 0.054 nan 8.230 nan 0.000 0.548 21 T N 0.097 114.718 114.554 0.110 0.000 2.871 21 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 21 T C 0.441 175.219 174.700 0.130 0.000 0.998 21 T CA 0.102 62.273 62.100 0.117 0.000 1.162 21 T CB 0.727 69.655 68.868 0.100 0.000 0.947 21 T HN 0.069 nan 8.240 nan 0.000 0.536 22 V N 7.789 127.782 119.914 0.131 0.000 2.432 22 V HA 0.198 4.318 4.120 -0.000 0.000 0.271 22 V C -1.831 174.303 176.094 0.067 0.000 1.046 22 V CA -1.978 60.380 62.300 0.096 0.000 0.945 22 V CB 0.705 32.568 31.823 0.066 0.000 0.992 22 V HN 0.718 nan 8.190 nan 0.000 0.471 23 P HA -0.004 nan 4.420 nan 0.000 0.261 23 P C 0.333 177.652 177.300 0.030 0.000 1.173 23 P CA 0.295 63.419 63.100 0.041 0.000 0.760 23 P CB 0.070 31.790 31.700 0.033 0.000 0.783 24 K N 1.488 121.904 120.400 0.027 0.000 3.130 24 K HA -0.227 4.093 4.320 -0.000 0.000 0.282 24 K C 1.464 178.076 176.600 0.020 0.000 1.145 24 K CA 0.741 57.040 56.287 0.019 0.000 0.831 24 K CB -1.827 30.678 32.500 0.008 0.000 1.226 24 K HN 0.730 nan 8.250 nan 0.000 0.478 25 G N 0.670 109.489 108.800 0.032 0.000 2.418 25 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 25 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 25 G C 1.093 176.012 174.900 0.032 0.000 1.158 25 G CA 1.063 46.183 45.100 0.033 0.000 0.771 25 G HN 0.506 nan 8.290 nan 0.000 0.545 26 E N 0.393 120.614 120.200 0.035 0.000 2.160 26 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 26 E C 2.262 178.878 176.600 0.026 0.000 0.991 26 E CA 0.890 57.311 56.400 0.034 0.000 0.810 26 E CB -0.044 29.679 29.700 0.038 0.000 0.742 26 E HN 0.600 nan 8.360 nan 0.000 0.466 27 E N -0.108 120.103 120.200 0.019 0.000 2.463 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 27 E C 1.676 178.282 176.600 0.011 0.000 1.045 27 E CA 0.344 56.749 56.400 0.010 0.000 0.872 27 E CB 0.074 29.772 29.700 -0.003 0.000 0.797 27 E HN 0.352 nan 8.360 nan 0.000 0.538 28 L N 0.161 121.398 121.223 0.024 0.000 2.249 28 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 28 L C 2.228 179.137 176.870 0.065 0.000 1.090 28 L CA 0.275 55.143 54.840 0.046 0.000 0.802 28 L CB -0.210 41.877 42.059 0.048 0.000 0.947 28 L HN 0.146 nan 8.230 nan 0.000 0.453 29 I N 0.393 120.989 120.570 0.044 0.000 2.113 29 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 29 I C 2.204 178.349 176.117 0.047 0.000 1.064 29 I CA 1.542 62.864 61.300 0.037 0.000 1.320 29 I CB -0.620 37.395 38.000 0.026 0.000 1.028 29 I HN 0.368 nan 8.210 nan 0.000 0.406 30 N N 0.533 119.262 118.700 0.048 0.000 2.080 30 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 30 N C -0.593 174.969 175.510 0.088 0.000 1.036 30 N CA 1.409 54.491 53.050 0.053 0.000 0.846 30 N CB -1.671 36.840 38.487 0.040 0.000 1.015 30 N HN 0.186 nan 8.380 nan 0.000 0.423 31 P HA -0.111 nan 4.420 nan 0.000 0.215 31 P C 1.583 179.071 177.300 0.312 0.000 1.163 31 P CA 1.081 64.315 63.100 0.224 0.000 0.894 31 P CB 0.023 31.813 31.700 0.150 0.000 0.791 32 I N -1.193 119.527 120.570 0.250 0.000 2.179 32 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 32 I C 2.543 178.681 176.117 0.036 0.000 1.088 32 I CA 1.655 63.031 61.300 0.126 0.000 1.357 32 I CB -0.837 37.211 38.000 0.080 0.000 1.051 32 I HN 0.031 nan 8.210 nan 0.000 0.409 33 S N 0.774 116.500 115.700 0.043 0.000 2.372 33 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 33 S C 1.733 176.355 174.600 0.036 0.000 1.044 33 S CA 2.227 60.440 58.200 0.022 0.000 1.050 33 S CB -0.350 62.864 63.200 0.022 0.000 0.901 33 S HN 0.380 nan 8.310 nan 0.000 0.447 34 D N 0.817 121.255 120.400 0.063 0.000 2.104 34 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 34 D C 1.921 178.268 176.300 0.077 0.000 0.994 34 D CA 0.980 55.022 54.000 0.070 0.000 0.830 34 D CB -0.689 40.166 40.800 0.091 0.000 0.959 34 D HN 0.338 nan 8.370 nan 0.000 0.452 35 L N 0.553 121.818 121.223 0.070 0.000 1.990 35 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 35 L C 2.299 179.308 176.870 0.231 0.000 1.072 35 L CA 1.686 56.560 54.840 0.058 0.000 0.755 35 L CB -0.633 41.294 42.059 -0.220 0.000 0.889 35 L HN 0.032 nan 8.230 nan 0.000 0.432 36 M N -1.496 118.157 119.600 0.089 0.000 2.143 36 M HA -0.301 4.179 4.480 -0.000 0.000 0.258 36 M C 2.081 178.500 176.300 0.198 0.000 1.071 36 M CA 1.987 57.329 55.300 0.070 0.000 1.088 36 M CB -0.325 32.247 32.600 -0.045 0.000 1.360 36 M HN 0.406 nan 8.290 nan 0.000 0.404 37 Q N -0.756 119.120 119.800 0.127 0.000 2.396 37 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 37 Q C 0.098 176.130 176.000 0.054 0.000 0.906 37 Q CA -0.227 55.627 55.803 0.084 0.000 0.927 37 Q CB 0.257 29.019 28.738 0.040 0.000 1.069 37 Q HN 0.270 nan 8.270 nan 0.000 0.523 38 D N 0.374 120.803 120.400 0.049 0.000 2.426 38 D HA -0.000 4.640 4.640 -0.000 0.000 0.261 38 D C 0.525 176.739 176.300 -0.143 0.000 1.245 38 D CA 0.125 54.102 54.000 -0.038 0.000 0.917 38 D CB 1.069 41.845 40.800 -0.040 0.000 1.123 38 D HN 0.212 nan 8.370 nan 0.000 0.508 39 A N 4.181 126.930 122.820 -0.119 0.000 2.016 39 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 39 A C 1.798 179.258 177.584 -0.207 0.000 1.162 39 A CA 0.514 52.463 52.037 -0.147 0.000 0.662 39 A CB -0.028 18.925 19.000 -0.079 0.000 0.812 39 A HN 0.586 nan 8.150 nan 0.000 0.450 40 D N -0.301 119.986 120.400 -0.189 0.000 2.311 40 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 40 D C 1.795 177.905 176.300 -0.317 0.000 0.972 40 D CA 0.597 54.479 54.000 -0.196 0.000 0.887 40 D CB -0.035 40.681 40.800 -0.140 0.000 0.915 40 D HN 0.194 nan 8.370 nan 0.000 0.497 41 R N 0.405 120.598 120.500 -0.512 0.000 2.200 41 R HA -0.034 4.306 4.340 -0.000 0.000 0.208 41 R C 0.165 175.870 176.300 -0.992 0.000 1.033 41 R CA 0.161 55.703 56.100 -0.929 0.000 1.000 41 R CB -0.082 29.307 30.300 -1.518 0.000 0.906 41 R HN 0.020 nan 8.270 nan 0.000 0.462 42 D N -0.482 119.533 120.400 -0.641 0.000 2.835 42 D HA -0.162 4.478 4.640 -0.000 0.000 0.230 42 D C -1.085 175.093 176.300 -0.204 0.000 1.130 42 D CA 0.506 54.301 54.000 -0.341 0.000 0.738 42 D CB -1.246 39.421 40.800 -0.222 0.000 1.090 42 D HN 0.240 nan 8.370 nan 0.000 0.433 43 W N 0.001 121.266 121.300 -0.058 0.000 2.397 43 W HA 0.153 4.813 4.660 -0.000 0.000 0.327 43 W C 1.902 178.436 176.519 0.024 0.000 1.421 43 W CA -0.851 56.473 57.345 -0.036 0.000 1.288 43 W CB 0.167 29.584 29.460 -0.072 0.000 1.312 43 W HN 0.176 nan 8.180 nan 0.000 0.559 44 H N 1.728 120.932 119.070 0.224 0.000 2.497 44 H HA 0.199 4.755 4.556 -0.000 0.000 0.282 44 H C 0.485 175.862 175.328 0.082 0.000 1.003 44 H CA 1.174 57.296 56.048 0.123 0.000 1.307 44 H CB 0.280 30.108 29.762 0.109 0.000 1.437 44 H HN 0.093 nan 8.280 nan 0.000 0.544 45 R N -0.039 120.483 120.500 0.036 0.000 2.680 45 R HA 0.377 4.717 4.340 -0.000 0.000 0.269 45 R C -1.404 174.874 176.300 -0.036 0.000 1.026 45 R CA -0.718 55.338 56.100 -0.074 0.000 0.889 45 R CB 1.443 31.671 30.300 -0.120 0.000 1.241 45 R HN 0.142 nan 8.270 nan 0.000 0.463 46 I N 0.948 121.467 120.570 -0.084 0.000 2.603 46 I HA 0.561 4.731 4.170 -0.000 0.000 0.300 46 I C -0.384 175.657 176.117 -0.126 0.000 1.017 46 I CA -1.191 60.005 61.300 -0.175 0.000 1.098 46 I CB 2.393 40.261 38.000 -0.219 0.000 1.279 46 I HN 0.032 nan 8.210 nan 0.000 0.437 47 V N 5.402 125.217 119.914 -0.165 0.000 2.638 47 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 47 V C -0.284 175.693 176.094 -0.195 0.000 1.052 47 V CA -0.775 61.420 62.300 -0.174 0.000 0.885 47 V CB 2.195 33.926 31.823 -0.153 0.000 0.999 47 V HN 0.514 nan 8.190 nan 0.000 0.424 48 V N 1.843 121.639 119.914 -0.196 0.000 2.532 48 V HA 0.925 5.045 4.120 -0.000 0.000 0.295 48 V C 0.187 176.169 176.094 -0.187 0.000 1.041 48 V CA -0.232 61.961 62.300 -0.178 0.000 0.926 48 V CB 1.500 33.227 31.823 -0.161 0.000 0.992 48 V HN 0.986 nan 8.190 nan 0.000 0.457 49 T N 2.436 116.894 114.554 -0.159 0.000 2.918 49 T HA 0.756 5.106 4.350 -0.000 0.000 0.286 49 T C -0.399 174.232 174.700 -0.115 0.000 1.026 49 T CA -0.901 61.108 62.100 -0.152 0.000 1.031 49 T CB 1.769 70.556 68.868 -0.135 0.000 1.046 49 T HN 0.889 nan 8.240 nan 0.000 0.479 50 R N 1.358 121.790 120.500 -0.112 0.000 2.574 50 R HA 0.351 4.691 4.340 -0.000 0.000 0.288 50 R C -1.463 174.832 176.300 -0.009 0.000 1.004 50 R CA -0.887 55.190 56.100 -0.040 0.000 0.895 50 R CB 1.790 32.041 30.300 -0.080 0.000 1.191 50 R HN 0.693 nan 8.270 nan 0.000 0.444 51 D N 1.647 122.066 120.400 0.032 0.000 2.417 51 D HA -0.040 4.600 4.640 -0.000 0.000 0.250 51 D C -0.767 175.446 176.300 -0.144 0.000 1.166 51 D CA 0.776 54.698 54.000 -0.130 0.000 0.881 51 D CB 0.574 41.378 40.800 0.006 0.000 1.164 51 D HN 0.417 nan 8.370 nan 0.000 0.467 52 W N 6.475 127.424 121.300 -0.585 0.000 1.809 52 W HA 0.081 4.741 4.660 -0.000 0.000 0.298 52 W C -0.845 175.382 176.519 -0.488 0.000 0.905 52 W CA -0.541 56.546 57.345 -0.430 0.000 1.872 52 W CB 0.266 29.575 29.460 -0.251 0.000 2.092 52 W HN 0.453 nan 8.180 nan 0.000 0.403 53 H N 2.579 121.373 119.070 -0.461 0.000 2.562 53 H HA 0.269 4.825 4.556 -0.000 0.000 0.352 53 H C -1.872 173.152 175.328 -0.506 0.000 1.125 53 H CA -1.853 53.874 56.048 -0.535 0.000 1.379 53 H CB 0.705 30.175 29.762 -0.487 0.000 1.464 53 H HN 0.071 nan 8.280 nan 0.000 0.563 54 P HA -0.018 nan 4.420 nan 0.000 0.276 54 P C 0.906 178.184 177.300 -0.037 0.000 1.244 54 P CA -0.187 62.788 63.100 -0.209 0.000 0.801 54 P CB 1.029 32.642 31.700 -0.144 0.000 1.006 55 S N 2.951 118.633 115.700 -0.030 0.000 2.387 55 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 55 S C 1.331 176.021 174.600 0.151 0.000 1.035 55 S CA 1.205 59.446 58.200 0.068 0.000 1.014 55 S CB -0.677 62.514 63.200 -0.014 0.000 0.836 55 S HN 0.474 nan 8.310 nan 0.000 0.466 56 R N 0.540 121.061 120.500 0.035 0.000 2.480 56 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 56 R C 0.511 176.736 176.300 -0.124 0.000 1.008 56 R CA -0.202 55.889 56.100 -0.015 0.000 1.090 56 R CB -0.211 30.061 30.300 -0.046 0.000 1.234 56 R HN 0.583 nan 8.270 nan 0.000 0.549 57 H N 0.835 119.675 119.070 -0.383 0.000 2.929 57 H HA -0.059 4.497 4.556 -0.000 0.000 0.358 57 H C 1.141 176.119 175.328 -0.584 0.000 1.111 57 H CA 0.795 56.465 56.048 -0.629 0.000 1.409 57 H CB 0.925 30.006 29.762 -1.136 0.000 1.373 57 H HN 0.152 nan 8.280 nan 0.000 0.610 58 I N 2.903 122.926 120.570 -0.911 0.000 2.830 58 I HA -0.202 3.968 4.170 -0.000 0.000 0.263 58 I C 1.835 177.869 176.117 -0.139 0.000 1.230 58 I CA 1.126 62.180 61.300 -0.410 0.000 1.480 58 I CB -0.024 37.871 38.000 -0.174 0.000 1.095 58 I HN 0.525 nan 8.210 nan 0.000 0.455 59 S N -0.169 115.400 115.700 -0.219 0.000 2.593 59 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 59 S C 0.419 175.184 174.600 0.275 0.000 0.966 59 S CA -0.415 57.886 58.200 0.167 0.000 0.914 59 S CB -0.347 63.060 63.200 0.346 0.000 0.776 59 S HN 0.128 nan 8.310 nan 0.000 0.523 60 F N 1.966 121.974 119.950 0.098 0.000 2.410 60 F HA 0.693 5.220 4.527 -0.000 0.000 0.348 60 F C 1.461 177.283 175.800 0.037 0.000 1.106 60 F CA -1.813 56.221 58.000 0.058 0.000 1.163 60 F CB 0.550 39.537 39.000 -0.021 0.000 1.129 60 F HN 0.146 nan 8.300 nan 0.000 0.516 61 A N 3.208 126.159 122.820 0.217 0.000 2.067 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 61 A C 2.286 179.925 177.584 0.091 0.000 1.158 61 A CA 1.236 53.348 52.037 0.124 0.000 0.661 61 A CB -0.671 18.349 19.000 0.033 0.000 0.801 61 A HN 0.808 nan 8.150 nan 0.000 0.452 62 K N 0.086 120.536 120.400 0.083 0.000 2.152 62 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 62 K C 0.268 176.864 176.600 -0.006 0.000 1.048 62 K CA 1.438 57.744 56.287 0.032 0.000 0.933 62 K CB -0.144 32.364 32.500 0.013 0.000 0.721 62 K HN 0.404 nan 8.250 nan 0.000 0.447 63 N N 0.886 119.553 118.700 -0.056 0.000 2.346 63 N HA 0.010 4.750 4.740 -0.000 0.000 0.225 63 N C -0.962 174.186 175.510 -0.604 0.000 1.144 63 N CA 0.289 53.178 53.050 -0.269 0.000 0.837 63 N CB 0.332 38.641 38.487 -0.297 0.000 1.069 63 N HN 0.214 nan 8.380 nan 0.000 0.487 64 H N -0.181 118.852 119.070 -0.062 0.000 3.017 64 H HA 0.163 4.719 4.556 -0.000 0.000 0.340 64 H C -0.334 174.976 175.328 -0.030 0.000 1.014 64 H CA -0.626 55.378 56.048 -0.073 0.000 1.341 64 H CB 1.814 31.480 29.762 -0.159 0.000 1.739 64 H HN -0.060 nan 8.280 nan 0.000 0.506 65 K N 2.028 122.486 120.400 0.097 0.000 2.524 65 K HA -0.095 4.225 4.320 -0.000 0.000 0.279 65 K C -0.155 176.487 176.600 0.071 0.000 0.993 65 K CA 0.433 56.758 56.287 0.065 0.000 1.030 65 K CB 0.241 32.773 32.500 0.054 0.000 0.891 65 K HN 0.584 nan 8.250 nan 0.000 0.488 66 D N 2.149 122.578 120.400 0.048 0.000 2.737 66 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 66 D C -0.953 175.373 176.300 0.044 0.000 1.155 66 D CA 1.317 55.342 54.000 0.041 0.000 0.667 66 D CB -0.463 40.358 40.800 0.036 0.000 1.060 66 D HN 0.481 nan 8.370 nan 0.000 0.427 67 K N 0.000 120.429 120.400 0.048 0.000 2.464 67 K HA 0.370 4.690 4.320 -0.000 0.000 0.253 67 K C -0.268 176.348 176.600 0.027 0.000 0.933 67 K CA -0.803 55.504 56.287 0.033 0.000 0.801 67 K CB 2.378 34.887 32.500 0.015 0.000 1.271 67 K HN -0.193 nan 8.250 nan 0.000 0.430 68 E N 1.714 121.924 120.200 0.017 0.000 2.207 68 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 68 E C -2.606 173.992 176.600 -0.003 0.000 0.927 68 E CA -2.587 53.826 56.400 0.022 0.000 0.799 68 E CB 1.276 31.002 29.700 0.043 0.000 1.172 68 E HN 0.217 nan 8.360 nan 0.000 0.404 69 P HA -0.059 nan 4.420 nan 0.000 0.260 69 P C -0.668 176.562 177.300 -0.117 0.000 1.172 69 P CA 0.921 63.919 63.100 -0.172 0.000 0.760 69 P CB -0.057 31.541 31.700 -0.171 0.000 0.773 70 Y N -0.679 119.570 120.300 -0.085 0.000 4.839 70 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 70 Y C 1.055 176.869 175.900 -0.144 0.000 0.883 70 Y CA 0.709 58.708 58.100 -0.168 0.000 1.671 70 Y CB -2.225 36.193 38.460 -0.070 0.000 1.041 70 Y HN 0.404 nan 8.280 nan 0.000 0.450 71 S N 0.724 116.422 115.700 -0.004 0.000 2.600 71 S HA 0.483 4.953 4.470 -0.000 0.000 0.265 71 S C 0.420 174.994 174.600 -0.043 0.000 1.325 71 S CA -0.136 58.060 58.200 -0.008 0.000 1.002 71 S CB 1.571 64.771 63.200 0.001 0.000 0.921 71 S HN 0.201 nan 8.310 nan 0.000 0.554 72 T N 1.950 116.494 114.554 -0.016 0.000 2.897 72 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 72 T C -0.961 173.747 174.700 0.014 0.000 1.004 72 T CA 0.011 62.104 62.100 -0.012 0.000 1.106 72 T CB 0.117 68.980 68.868 -0.009 0.000 0.949 72 T HN 0.619 nan 8.240 nan 0.000 0.520 73 Y N 0.679 120.856 120.300 -0.205 0.000 2.553 73 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 73 Y C -0.441 175.279 175.900 -0.301 0.000 1.019 73 Y CA -0.952 56.956 58.100 -0.320 0.000 1.032 73 Y CB 1.896 40.035 38.460 -0.535 0.000 1.284 73 Y HN 0.616 nan 8.280 nan 0.000 0.466 74 T N 4.913 118.943 114.554 -0.873 0.000 2.770 74 T HA 0.318 4.668 4.350 -0.000 0.000 0.297 74 T C -1.178 173.229 174.700 -0.489 0.000 0.997 74 T CA -0.254 61.528 62.100 -0.530 0.000 0.949 74 T CB -0.443 68.187 68.868 -0.398 0.000 0.941 74 T HN 0.379 nan 8.240 nan 0.000 0.457 75 Y N 2.746 123.060 120.300 0.023 0.000 2.404 75 Y HA 0.231 4.781 4.550 -0.000 0.000 0.344 75 Y C 0.967 177.104 175.900 0.393 0.000 0.995 75 Y CA -0.661 57.626 58.100 0.311 0.000 1.201 75 Y CB 0.283 38.951 38.460 0.347 0.000 1.151 75 Y HN 0.623 nan 8.280 nan 0.000 0.517 76 H N 0.827 120.130 119.070 0.388 0.000 2.620 76 H HA 0.114 4.670 4.556 -0.000 0.000 0.313 76 H C 0.160 175.526 175.328 0.063 0.000 1.075 76 H CA -0.503 55.672 56.048 0.213 0.000 1.397 76 H CB 1.085 30.900 29.762 0.087 0.000 1.446 76 H HN 0.524 nan 8.280 nan 0.000 0.493 77 S N 4.412 119.923 115.700 -0.317 0.000 2.546 77 S HA -0.003 4.467 4.470 -0.000 0.000 0.290 77 S C -1.329 173.032 174.600 -0.399 0.000 1.290 77 S CA -1.065 56.511 58.200 -1.039 0.000 1.069 77 S CB 0.396 62.996 63.200 -1.000 0.000 0.846 77 S HN 0.621 nan 8.310 nan 0.000 0.495 78 P HA 0.072 nan 4.420 nan 0.000 0.255 78 P C 0.103 177.290 177.300 -0.189 0.000 1.248 78 P CA -0.096 62.920 63.100 -0.140 0.000 0.807 78 P CB -0.028 31.648 31.700 -0.040 0.000 1.150 79 R N 2.426 122.739 120.500 -0.311 0.000 2.484 79 R HA 0.148 4.488 4.340 -0.000 0.000 0.293 79 R C -2.229 173.924 176.300 -0.245 0.000 1.023 79 R CA -1.377 54.462 56.100 -0.435 0.000 1.037 79 R CB -1.007 28.856 30.300 -0.729 0.000 0.951 79 R HN -0.005 nan 8.270 nan 0.000 0.418 80 P HA 0.035 nan 4.420 nan 0.000 0.261 80 P C 0.463 177.697 177.300 -0.111 0.000 1.183 80 P CA 1.336 64.361 63.100 -0.126 0.000 0.761 80 P CB 0.848 32.481 31.700 -0.111 0.000 0.785 81 G N 2.975 111.729 108.800 -0.076 0.000 2.579 81 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 81 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 81 G C 0.243 175.114 174.900 -0.049 0.000 1.201 81 G CA 0.195 45.262 45.100 -0.056 0.000 0.710 81 G HN 0.660 nan 8.290 nan 0.000 0.516 82 D N 2.223 122.580 120.400 -0.072 0.000 2.358 82 D HA 0.414 5.054 4.640 -0.000 0.000 0.258 82 D C 1.418 177.689 176.300 -0.049 0.000 1.223 82 D CA 0.438 54.406 54.000 -0.053 0.000 0.886 82 D CB 0.734 41.496 40.800 -0.064 0.000 1.120 82 D HN 0.414 nan 8.370 nan 0.000 0.482 83 D N 1.257 121.651 120.400 -0.010 0.000 2.202 83 D HA -0.074 4.566 4.640 -0.000 0.000 0.214 83 D C 0.515 176.820 176.300 0.009 0.000 0.967 83 D CA 0.288 54.299 54.000 0.019 0.000 0.871 83 D CB -1.240 39.584 40.800 0.040 0.000 1.020 83 D HN 0.353 nan 8.370 nan 0.000 0.474 84 S N 0.181 115.895 115.700 0.024 0.000 2.806 84 S HA 0.069 4.539 4.470 -0.000 0.000 0.334 84 S C 0.439 175.128 174.600 0.148 0.000 1.226 84 S CA 0.361 58.599 58.200 0.064 0.000 1.017 84 S CB -0.584 62.673 63.200 0.094 0.000 0.712 84 S HN 0.646 nan 8.310 nan 0.000 0.491 85 T N 0.901 115.547 114.554 0.154 0.000 2.926 85 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 85 T C -0.815 174.025 174.700 0.234 0.000 1.054 85 T CA -1.003 61.246 62.100 0.248 0.000 1.015 85 T CB 1.497 70.320 68.868 -0.076 0.000 1.167 85 T HN 0.811 nan 8.240 nan 0.000 0.526 86 Q N -0.002 119.920 119.800 0.203 0.000 2.387 86 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 86 Q C -1.359 174.690 176.000 0.081 0.000 1.089 86 Q CA -0.891 54.925 55.803 0.023 0.000 0.824 86 Q CB 2.485 31.066 28.738 -0.263 0.000 1.367 86 Q HN 0.664 nan 8.270 nan 0.000 0.443 87 E N 0.296 120.533 120.200 0.062 0.000 2.115 87 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 87 E C -0.857 175.837 176.600 0.156 0.000 0.987 87 E CA 0.027 56.467 56.400 0.067 0.000 0.797 87 E CB 1.097 30.819 29.700 0.036 0.000 1.086 87 E HN 0.681 nan 8.360 nan 0.000 0.397 88 G N 2.931 111.849 108.800 0.198 0.000 2.735 88 G HA2 0.583 4.543 3.960 -0.000 0.000 0.301 88 G HA3 0.583 4.543 3.960 -0.000 0.000 0.301 88 G C -1.021 173.973 174.900 0.155 0.000 1.279 88 G CA -0.591 44.709 45.100 0.332 0.000 1.019 88 G HN 0.409 nan 8.290 nan 0.000 0.497 89 I N 0.755 121.399 120.570 0.124 0.000 2.404 89 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 89 I C 0.235 176.107 176.117 -0.407 0.000 0.992 89 I CA -0.784 60.399 61.300 -0.195 0.000 1.149 89 I CB 1.235 38.998 38.000 -0.395 0.000 1.315 89 I HN 0.250 nan 8.210 nan 0.000 0.446 90 L N 4.872 125.875 121.223 -0.368 0.000 2.436 90 L HA 0.275 4.615 4.340 -0.000 0.000 0.265 90 L C -0.682 175.869 176.870 -0.532 0.000 1.168 90 L CA -0.107 54.545 54.840 -0.313 0.000 0.815 90 L CB 0.717 42.662 42.059 -0.190 0.000 1.109 90 L HN 0.516 nan 8.230 nan 0.000 0.462 91 W N 1.432 122.758 121.300 0.043 0.000 2.902 91 W HA 0.443 5.103 4.660 -0.000 0.000 0.346 91 W C -2.240 174.248 176.519 -0.053 0.000 1.139 91 W CA -1.781 55.533 57.345 -0.052 0.000 1.139 91 W CB 1.014 30.619 29.460 0.242 0.000 1.439 91 W HN 0.209 nan 8.180 nan 0.000 0.558 92 P HA 0.094 nan 4.420 nan 0.000 0.274 92 P C -0.589 176.673 177.300 -0.064 0.000 1.246 92 P CA -0.356 62.748 63.100 0.007 0.000 0.795 92 P CB 0.444 32.139 31.700 -0.009 0.000 1.006 93 V N 3.616 123.308 119.914 -0.370 0.000 2.509 93 V HA 0.061 4.181 4.120 -0.000 0.000 0.297 93 V C 0.667 176.418 176.094 -0.572 0.000 1.014 93 V CA 0.861 62.581 62.300 -0.966 0.000 1.127 93 V CB -1.475 29.939 31.823 -0.681 0.000 0.925 93 V HN 0.725 nan 8.190 nan 0.000 0.480 94 H N 2.342 120.999 119.070 -0.687 0.000 2.996 94 H HA 0.260 4.816 4.556 -0.000 0.000 0.368 94 H C 0.139 175.393 175.328 -0.124 0.000 1.185 94 H CA -0.733 55.130 56.048 -0.308 0.000 1.160 94 H CB 1.185 30.769 29.762 -0.298 0.000 1.820 94 H HN 0.627 nan 8.280 nan 0.000 0.547 95 C N 1.350 120.540 119.300 -0.184 0.000 4.165 95 C HA -0.165 4.295 4.460 -0.000 0.000 0.299 95 C C 0.934 175.759 174.990 -0.276 0.000 1.445 95 C CA 0.357 59.238 59.018 -0.228 0.000 2.029 95 C CB -3.341 24.274 27.740 -0.208 0.000 1.288 95 C HN 0.552 nan 8.230 nan 0.000 0.752 96 V N 2.035 121.810 119.914 -0.232 0.000 2.509 96 V HA 0.021 4.141 4.120 -0.000 0.000 0.297 96 V C 1.150 176.910 176.094 -0.556 0.000 1.014 96 V CA 0.697 62.828 62.300 -0.281 0.000 1.127 96 V CB 0.357 32.070 31.823 -0.184 0.000 0.925 96 V HN 0.707 nan 8.190 nan 0.000 0.480 97 K N 6.017 125.854 120.400 -0.938 0.000 2.530 97 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 97 K C 0.516 176.604 176.600 -0.853 0.000 1.004 97 K CA 0.283 55.569 56.287 -1.669 0.000 1.071 97 K CB -0.195 31.213 32.500 -1.821 0.000 0.876 97 K HN 0.680 nan 8.250 nan 0.000 0.487 98 N N -0.339 117.958 118.700 -0.670 0.000 2.776 98 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 98 N C -0.891 174.557 175.510 -0.104 0.000 1.111 98 N CA 1.652 54.614 53.050 -0.146 0.000 0.711 98 N CB -1.890 36.554 38.487 -0.073 0.000 1.065 98 N HN 0.999 nan 8.380 nan 0.000 0.556 99 T N -5.303 109.171 114.554 -0.133 0.000 2.924 99 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 99 T C 0.937 175.669 174.700 0.053 0.000 1.045 99 T CA -0.356 61.728 62.100 -0.026 0.000 1.015 99 T CB 2.078 70.914 68.868 -0.054 0.000 1.103 99 T HN 0.250 nan 8.240 nan 0.000 0.496 100 W N 2.627 123.893 121.300 -0.056 0.000 2.290 100 W HA -0.136 4.524 4.660 -0.000 0.000 0.323 100 W C 2.175 178.669 176.519 -0.043 0.000 1.260 100 W CA 2.639 59.962 57.345 -0.036 0.000 1.266 100 W CB -1.027 28.409 29.460 -0.040 0.000 1.149 100 W HN 0.931 nan 8.180 nan 0.000 0.482 101 G N -0.618 108.193 108.800 0.018 0.000 2.475 101 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 101 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 101 G C 1.486 176.163 174.900 -0.371 0.000 1.125 101 G CA 1.852 46.778 45.100 -0.290 0.000 0.755 101 G HN 0.491 nan 8.290 nan 0.000 0.565 102 S N -0.965 114.600 115.700 -0.224 0.000 2.548 102 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 102 S C 0.898 175.500 174.600 0.004 0.000 0.976 102 S CA -0.228 57.905 58.200 -0.112 0.000 0.908 102 S CB 0.113 63.233 63.200 -0.132 0.000 0.781 102 S HN 0.463 nan 8.310 nan 0.000 0.519 103 Q N 1.227 120.954 119.800 -0.121 0.000 2.330 103 Q HA 0.317 4.657 4.340 -0.000 0.000 0.279 103 Q C -0.490 175.420 176.000 -0.150 0.000 1.024 103 Q CA -0.121 55.619 55.803 -0.105 0.000 0.900 103 Q CB 0.523 29.146 28.738 -0.191 0.000 1.221 103 Q HN 0.489 nan 8.270 nan 0.000 0.396 104 L N 2.890 124.054 121.223 -0.097 0.000 2.525 104 L HA -0.020 4.320 4.340 -0.000 0.000 0.278 104 L C 0.185 176.984 176.870 -0.118 0.000 1.218 104 L CA -0.386 54.393 54.840 -0.100 0.000 0.878 104 L CB -0.140 41.863 42.059 -0.092 0.000 1.127 104 L HN 0.448 nan 8.230 nan 0.000 0.492 105 V N -0.292 119.557 119.914 -0.108 0.000 2.814 105 V HA -0.089 4.031 4.120 -0.000 0.000 0.307 105 V C 1.057 177.120 176.094 -0.053 0.000 1.089 105 V CA -0.237 62.011 62.300 -0.086 0.000 1.212 105 V CB 0.307 32.100 31.823 -0.050 0.000 0.912 105 V HN 0.755 nan 8.190 nan 0.000 0.497 106 D N 2.293 122.676 120.400 -0.028 0.000 2.149 106 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 106 D C 1.872 178.162 176.300 -0.018 0.000 1.001 106 D CA 2.245 56.238 54.000 -0.012 0.000 0.849 106 D CB 0.004 40.813 40.800 0.015 0.000 0.939 106 D HN 0.910 nan 8.370 nan 0.000 0.449 107 Q N 0.330 120.123 119.800 -0.012 0.000 2.124 107 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 107 Q C 2.008 177.993 176.000 -0.026 0.000 0.977 107 Q CA 1.032 56.828 55.803 -0.012 0.000 0.850 107 Q CB -0.132 28.605 28.738 -0.001 0.000 0.901 107 Q HN 0.280 nan 8.270 nan 0.000 0.429 108 I N -0.495 120.054 120.570 -0.036 0.000 2.480 108 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 108 I C 2.034 178.112 176.117 -0.066 0.000 1.124 108 I CA 0.674 61.943 61.300 -0.052 0.000 1.444 108 I CB -0.670 37.296 38.000 -0.057 0.000 1.098 108 I HN 0.356 nan 8.210 nan 0.000 0.428 109 M N 1.735 121.297 119.600 -0.064 0.000 2.108 109 M HA -0.269 4.211 4.480 -0.000 0.000 0.261 109 M C 1.709 177.968 176.300 -0.070 0.000 1.066 109 M CA 1.981 57.238 55.300 -0.071 0.000 1.107 109 M CB -0.673 31.890 32.600 -0.061 0.000 1.356 109 M HN 0.159 nan 8.290 nan 0.000 0.406 110 D N -1.214 119.153 120.400 -0.056 0.000 2.144 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 110 D C 1.990 178.246 176.300 -0.073 0.000 0.978 110 D CA 1.262 55.228 54.000 -0.057 0.000 0.833 110 D CB -0.093 40.684 40.800 -0.038 0.000 0.961 110 D HN 0.481 nan 8.370 nan 0.000 0.470 111 Q N -0.336 119.423 119.800 -0.068 0.000 2.061 111 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 111 Q C 2.128 178.067 176.000 -0.102 0.000 0.984 111 Q CA 1.339 57.097 55.803 -0.075 0.000 0.846 111 Q CB -0.260 28.441 28.738 -0.062 0.000 0.902 111 Q HN 0.218 nan 8.270 nan 0.000 0.421 112 V N -0.871 118.979 119.914 -0.107 0.000 2.295 112 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 112 V C 2.162 178.164 176.094 -0.153 0.000 1.049 112 V CA 1.634 63.860 62.300 -0.124 0.000 1.024 112 V CB -0.555 31.195 31.823 -0.122 0.000 0.648 112 V HN 0.238 nan 8.190 nan 0.000 0.447 113 V N 0.783 120.609 119.914 -0.147 0.000 2.343 113 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 113 V C 2.757 178.673 176.094 -0.297 0.000 1.051 113 V CA 2.654 64.850 62.300 -0.174 0.000 1.036 113 V CB -0.815 30.940 31.823 -0.113 0.000 0.654 113 V HN 0.863 nan 8.190 nan 0.000 0.451 114 T N -2.682 111.724 114.554 -0.247 0.000 2.978 114 T HA -0.079 4.271 4.350 -0.000 0.000 0.262 114 T C 1.672 176.156 174.700 -0.360 0.000 1.063 114 T CA 0.813 62.747 62.100 -0.276 0.000 1.140 114 T CB -0.166 68.618 68.868 -0.140 0.000 0.886 114 T HN 0.382 nan 8.240 nan 0.000 0.470 115 K N -0.103 120.141 120.400 -0.260 0.000 2.404 115 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 115 K C -0.618 175.930 176.600 -0.087 0.000 1.023 115 K CA -0.151 56.047 56.287 -0.148 0.000 1.094 115 K CB -0.066 32.391 32.500 -0.072 0.000 0.841 115 K HN 0.558 nan 8.250 nan 0.000 0.523 116 H N -0.095 118.942 119.070 -0.055 0.000 2.702 116 H HA -0.161 4.395 4.556 -0.000 0.000 0.328 116 H C -0.782 174.494 175.328 -0.087 0.000 1.111 116 H CA 0.184 56.193 56.048 -0.065 0.000 1.109 116 H CB -1.873 27.860 29.762 -0.049 0.000 1.606 116 H HN 0.186 nan 8.280 nan 0.000 0.399 117 I N 0.971 121.511 120.570 -0.050 0.000 2.365 117 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 117 I C 0.897 176.923 176.117 -0.151 0.000 1.004 117 I CA -0.619 60.624 61.300 -0.095 0.000 1.311 117 I CB 1.029 38.959 38.000 -0.116 0.000 1.401 117 I HN 0.257 nan 8.210 nan 0.000 0.491 118 K N 6.846 127.112 120.400 -0.223 0.000 2.472 118 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 118 K C -0.826 175.582 176.600 -0.320 0.000 1.028 118 K CA 0.365 56.423 56.287 -0.382 0.000 1.045 118 K CB 0.215 32.221 32.500 -0.823 0.000 0.902 118 K HN 0.418 nan 8.250 nan 0.000 0.478 119 I N 4.730 125.121 120.570 -0.298 0.000 2.359 119 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 119 I C -0.646 175.292 176.117 -0.298 0.000 0.987 119 I CA -1.182 59.948 61.300 -0.283 0.000 1.225 119 I CB 1.796 39.623 38.000 -0.287 0.000 1.366 119 I HN 0.246 nan 8.210 nan 0.000 0.466 120 V N 5.215 124.965 119.914 -0.272 0.000 2.378 120 V HA 0.279 4.399 4.120 -0.000 0.000 0.288 120 V C -0.446 175.518 176.094 -0.217 0.000 1.016 120 V CA -0.735 61.422 62.300 -0.239 0.000 0.840 120 V CB 1.520 33.201 31.823 -0.238 0.000 0.994 120 V HN 0.610 nan 8.190 nan 0.000 0.431 121 D N 4.991 125.269 120.400 -0.204 0.000 2.210 121 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 121 D C -0.079 176.165 176.300 -0.093 0.000 1.062 121 D CA -0.204 53.695 54.000 -0.167 0.000 0.891 121 D CB 2.045 42.711 40.800 -0.224 0.000 1.186 121 D HN 0.683 nan 8.370 nan 0.000 0.432 122 K N -0.945 119.368 120.400 -0.145 0.000 2.482 122 K HA 0.587 4.907 4.320 -0.000 0.000 0.257 122 K C 0.396 176.651 176.600 -0.575 0.000 0.969 122 K CA -0.980 55.062 56.287 -0.408 0.000 0.842 122 K CB 2.146 34.495 32.500 -0.251 0.000 1.359 122 K HN 0.420 nan 8.250 nan 0.000 0.441 123 G N 1.192 109.203 108.800 -1.314 0.000 2.141 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 123 G C 0.190 174.979 174.900 -0.186 0.000 0.984 123 G CA 0.279 45.026 45.100 -0.589 0.000 0.660 123 G HN 0.665 nan 8.290 nan 0.000 0.525 124 F N 0.526 120.309 119.950 -0.279 0.000 2.134 124 F HA 0.284 4.811 4.527 -0.000 0.000 0.299 124 F C 1.629 177.495 175.800 0.110 0.000 1.097 124 F CA 1.040 59.042 58.000 0.005 0.000 1.264 124 F CB 0.080 39.118 39.000 0.064 0.000 1.001 124 F HN 0.142 nan 8.300 nan 0.000 0.479 125 L N 0.802 122.319 121.223 0.490 0.000 2.360 125 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 125 L C 1.477 178.554 176.870 0.344 0.000 1.121 125 L CA -0.330 54.729 54.840 0.365 0.000 0.845 125 L CB 1.078 43.281 42.059 0.240 0.000 1.143 125 L HN 0.006 nan 8.230 nan 0.000 0.452 126 T N -0.185 114.485 114.554 0.194 0.000 2.881 126 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 126 T C 1.141 175.761 174.700 -0.134 0.000 1.068 126 T CA 1.493 63.629 62.100 0.060 0.000 1.131 126 T CB -0.227 68.645 68.868 0.007 0.000 0.871 126 T HN 0.777 nan 8.240 nan 0.000 0.479 127 D N 1.172 121.565 120.400 -0.012 0.000 2.349 127 D HA 0.001 4.641 4.640 -0.000 0.000 0.214 127 D C 0.733 177.061 176.300 0.047 0.000 1.063 127 D CA -0.231 53.771 54.000 0.003 0.000 0.847 127 D CB 0.019 40.856 40.800 0.061 0.000 0.933 127 D HN 0.527 nan 8.370 nan 0.000 0.513 128 R N -1.053 119.452 120.500 0.009 0.000 2.643 128 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 128 R C -1.436 174.889 176.300 0.041 0.000 1.037 128 R CA -0.864 55.254 56.100 0.030 0.000 0.894 128 R CB 1.091 31.486 30.300 0.159 0.000 1.238 128 R HN -0.194 nan 8.270 nan 0.000 0.459 129 E N 1.777 121.822 120.200 -0.259 0.000 2.313 129 E HA 0.263 4.613 4.350 -0.000 0.000 0.276 129 E C -1.516 175.023 176.600 -0.101 0.000 1.031 129 E CA -0.249 56.061 56.400 -0.150 0.000 0.857 129 E CB 0.568 29.961 29.700 -0.512 0.000 1.040 129 E HN 0.420 nan 8.360 nan 0.000 0.408 130 Y N 3.928 124.146 120.300 -0.136 0.000 2.393 130 Y HA 0.316 4.866 4.550 -0.000 0.000 0.341 130 Y C -0.211 175.593 175.900 -0.160 0.000 0.988 130 Y CA -0.895 57.145 58.100 -0.101 0.000 1.078 130 Y CB 0.696 39.187 38.460 0.051 0.000 1.203 130 Y HN 0.577 nan 8.280 nan 0.000 0.453 131 Y N -0.168 120.270 120.300 0.229 0.000 2.472 131 Y HA 0.112 4.662 4.550 -0.000 0.000 0.288 131 Y C 1.534 177.502 175.900 0.112 0.000 1.154 131 Y CA 0.156 58.358 58.100 0.169 0.000 1.238 131 Y CB -0.243 38.323 38.460 0.177 0.000 1.287 131 Y HN 0.511 nan 8.280 nan 0.000 0.524 132 S N 0.646 116.479 115.700 0.222 0.000 2.568 132 S HA 0.318 4.788 4.470 -0.000 0.000 0.282 132 S C 1.116 175.788 174.600 0.121 0.000 1.338 132 S CA 0.164 58.429 58.200 0.108 0.000 1.045 132 S CB 0.858 63.990 63.200 -0.114 0.000 0.873 132 S HN 0.361 nan 8.310 nan 0.000 0.516 133 A N 4.106 126.983 122.820 0.095 0.000 2.278 133 A HA 0.332 4.652 4.320 -0.000 0.000 0.212 133 A C 0.897 178.397 177.584 -0.139 0.000 1.213 133 A CA -0.026 51.991 52.037 -0.033 0.000 0.840 133 A CB -0.486 18.430 19.000 -0.140 0.000 0.866 133 A HN 0.829 nan 8.150 nan 0.000 0.489 134 F N -0.487 119.424 119.950 -0.065 0.000 2.437 134 F HA 0.211 4.738 4.527 -0.000 0.000 0.288 134 F C 1.087 176.950 175.800 0.105 0.000 1.085 134 F CA 1.009 59.002 58.000 -0.012 0.000 1.430 134 F CB 0.212 39.195 39.000 -0.029 0.000 1.120 134 F HN 0.585 nan 8.300 nan 0.000 0.556 135 H N -2.977 116.312 119.070 0.364 0.000 2.917 135 H HA 0.367 4.923 4.556 -0.000 0.000 0.299 135 H C -1.475 173.938 175.328 0.141 0.000 1.418 135 H CA -1.884 54.319 56.048 0.258 0.000 1.138 135 H CB -0.127 29.742 29.762 0.178 0.000 1.830 135 H HN -0.131 nan 8.280 nan 0.000 0.514 136 D N 0.152 120.606 120.400 0.090 0.000 2.414 136 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 136 D C 1.585 177.849 176.300 -0.059 0.000 1.252 136 D CA -0.187 53.618 54.000 -0.326 0.000 0.999 136 D CB 0.702 41.144 40.800 -0.597 0.000 1.093 136 D HN 0.817 nan 8.370 nan 0.000 0.515 137 I N -4.101 116.283 120.570 -0.309 0.000 2.756 137 I HA 0.040 4.210 4.170 -0.000 0.000 0.262 137 I C 0.820 176.615 176.117 -0.537 0.000 1.225 137 I CA 0.378 61.437 61.300 -0.403 0.000 1.472 137 I CB -0.441 37.201 38.000 -0.598 0.000 1.094 137 I HN 0.294 nan 8.210 nan 0.000 0.454 138 W N 0.668 121.746 121.300 -0.371 0.000 2.942 138 W HA 0.252 4.912 4.660 -0.000 0.000 0.263 138 W C 0.937 176.992 176.519 -0.773 0.000 1.296 138 W CA -0.212 56.691 57.345 -0.736 0.000 1.504 138 W CB -0.200 28.414 29.460 -1.410 0.000 1.096 138 W HN 0.151 nan 8.180 nan 0.000 0.639 139 N N -0.429 118.112 118.700 -0.265 0.000 2.780 139 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 139 N C -0.057 175.437 175.510 -0.026 0.000 1.102 139 N CA 0.985 53.861 53.050 -0.290 0.000 0.697 139 N CB -1.750 36.447 38.487 -0.484 0.000 1.028 139 N HN 0.247 nan 8.380 nan 0.000 0.554 140 F N -0.579 119.443 119.950 0.120 0.000 2.202 140 F HA 0.104 4.631 4.527 -0.000 0.000 0.279 140 F C 1.513 177.385 175.800 0.120 0.000 1.077 140 F CA -0.148 57.914 58.000 0.102 0.000 1.193 140 F CB -0.253 38.809 39.000 0.104 0.000 1.090 140 F HN 0.124 nan 8.300 nan 0.000 0.516 141 H N 1.849 121.089 119.070 0.283 0.000 2.819 141 H HA 0.211 4.767 4.556 -0.000 0.000 0.303 141 H C -0.589 174.870 175.328 0.219 0.000 1.058 141 H CA -0.358 55.811 56.048 0.202 0.000 1.471 141 H CB 0.467 30.337 29.762 0.179 0.000 1.480 141 H HN -0.088 nan 8.280 nan 0.000 0.517 142 K N 1.765 122.163 120.400 -0.003 0.000 2.240 142 K HA 0.367 4.687 4.320 -0.000 0.000 0.237 142 K C 0.093 176.747 176.600 0.090 0.000 1.027 142 K CA -0.465 55.904 56.287 0.136 0.000 0.937 142 K CB 1.078 33.648 32.500 0.118 0.000 1.171 142 K HN 0.776 nan 8.250 nan 0.000 0.479 143 T N -3.474 111.174 114.554 0.157 0.000 2.841 143 T HA 0.258 4.608 4.350 -0.000 0.000 0.276 143 T C 0.628 175.350 174.700 0.036 0.000 1.003 143 T CA -0.626 61.529 62.100 0.091 0.000 0.995 143 T CB 0.747 69.664 68.868 0.081 0.000 1.260 143 T HN 0.337 nan 8.240 nan 0.000 0.581 144 D N -0.557 119.840 120.400 -0.006 0.000 2.265 144 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 144 D C 1.744 178.052 176.300 0.015 0.000 0.977 144 D CA 0.905 54.899 54.000 -0.009 0.000 0.871 144 D CB -0.330 40.428 40.800 -0.069 0.000 0.925 144 D HN 0.481 nan 8.370 nan 0.000 0.485 145 M N 0.600 120.161 119.600 -0.064 0.000 2.115 145 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 145 M C 1.747 178.053 176.300 0.009 0.000 1.071 145 M CA 1.713 56.907 55.300 -0.178 0.000 1.100 145 M CB -0.758 31.453 32.600 -0.648 0.000 1.292 145 M HN -0.078 nan 8.290 nan 0.000 0.415 146 N N -0.268 118.529 118.700 0.162 0.000 2.120 146 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 146 N C 1.431 177.089 175.510 0.247 0.000 1.024 146 N CA 1.514 54.776 53.050 0.355 0.000 0.852 146 N CB -0.067 38.691 38.487 0.452 0.000 1.003 146 N HN 0.290 nan 8.380 nan 0.000 0.424 147 K N -0.234 120.268 120.400 0.170 0.000 2.032 147 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 147 K C 1.974 178.646 176.600 0.121 0.000 1.048 147 K CA 1.167 57.525 56.287 0.119 0.000 0.927 147 K CB -0.958 31.596 32.500 0.090 0.000 0.712 147 K HN 0.417 nan 8.250 nan 0.000 0.441 148 Y N 1.970 122.294 120.300 0.039 0.000 2.114 148 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 148 Y C 2.276 178.254 175.900 0.130 0.000 1.143 148 Y CA 1.437 59.580 58.100 0.072 0.000 1.135 148 Y CB -0.272 38.217 38.460 0.049 0.000 0.980 148 Y HN -0.089 nan 8.280 nan 0.000 0.499 149 L N 0.017 121.314 121.223 0.124 0.000 2.013 149 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 149 L C 2.346 179.265 176.870 0.082 0.000 1.073 149 L CA 1.953 56.832 54.840 0.066 0.000 0.753 149 L CB -0.700 41.363 42.059 0.006 0.000 0.890 149 L HN 0.333 nan 8.230 nan 0.000 0.432 150 E N 0.110 120.377 120.200 0.112 0.000 2.110 150 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 150 E C 2.137 178.622 176.600 -0.192 0.000 0.988 150 E CA 1.269 57.683 56.400 0.023 0.000 0.804 150 E CB -0.007 29.717 29.700 0.039 0.000 0.745 150 E HN 0.340 nan 8.360 nan 0.000 0.458 151 K N 0.595 120.835 120.400 -0.266 0.000 2.032 151 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 151 K C 1.481 177.779 176.600 -0.503 0.000 1.048 151 K CA 1.440 57.451 56.287 -0.459 0.000 0.927 151 K CB -0.001 32.128 32.500 -0.619 0.000 0.712 151 K HN 0.208 nan 8.250 nan 0.000 0.441 152 H N -0.800 118.180 119.070 -0.151 0.000 2.538 152 H HA 0.072 4.628 4.556 -0.000 0.000 0.286 152 H C -0.358 175.097 175.328 0.212 0.000 1.035 152 H CA 0.595 56.687 56.048 0.073 0.000 1.169 152 H CB -0.018 29.725 29.762 -0.032 0.000 1.417 152 H HN 0.447 nan 8.280 nan 0.000 0.567 153 H N -0.865 118.246 119.070 0.069 0.000 2.941 153 H HA -0.133 4.423 4.556 -0.000 0.000 0.279 153 H C -0.102 175.291 175.328 0.109 0.000 1.247 153 H CA 0.714 56.794 56.048 0.054 0.000 1.129 153 H CB -2.179 27.571 29.762 -0.021 0.000 1.313 153 H HN 0.224 nan 8.280 nan 0.000 0.384 154 T N 1.157 115.856 114.554 0.241 0.000 2.831 154 T HA 0.080 4.430 4.350 -0.000 0.000 0.291 154 T C 1.223 176.143 174.700 0.368 0.000 0.981 154 T CA 0.564 62.833 62.100 0.282 0.000 1.174 154 T CB 0.661 69.658 68.868 0.214 0.000 0.929 154 T HN 0.515 nan 8.240 nan 0.000 0.532 155 D N 1.406 121.983 120.400 0.295 0.000 2.479 155 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 155 D C 0.310 176.779 176.300 0.282 0.000 1.104 155 D CA -0.090 54.069 54.000 0.265 0.000 0.849 155 D CB 0.436 41.327 40.800 0.151 0.000 1.072 155 D HN 0.777 nan 8.370 nan 0.000 0.502 156 E N 0.336 120.702 120.200 0.277 0.000 2.292 156 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 156 E C -1.262 175.489 176.600 0.252 0.000 0.881 156 E CA -1.123 55.422 56.400 0.241 0.000 0.754 156 E CB 2.824 32.651 29.700 0.213 0.000 1.201 156 E HN -0.193 nan 8.360 nan 0.000 0.425 157 V N 3.224 123.220 119.914 0.135 0.000 2.495 157 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 157 V C -1.231 174.876 176.094 0.022 0.000 1.031 157 V CA -0.631 61.728 62.300 0.099 0.000 0.871 157 V CB 0.838 32.653 31.823 -0.013 0.000 0.988 157 V HN 0.634 nan 8.190 nan 0.000 0.432 158 Y N 4.597 124.907 120.300 0.017 0.000 2.409 158 Y HA 0.716 5.266 4.550 -0.000 0.000 0.339 158 Y C 0.037 175.877 175.900 -0.100 0.000 1.033 158 Y CA -0.676 57.422 58.100 -0.003 0.000 1.094 158 Y CB 2.000 40.490 38.460 0.049 0.000 1.210 158 Y HN 0.430 nan 8.280 nan 0.000 0.456 159 I N 4.023 124.633 120.570 0.067 0.000 2.499 159 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 159 I C -1.101 175.022 176.117 0.011 0.000 1.048 159 I CA -0.900 60.401 61.300 0.002 0.000 1.062 159 I CB 1.803 39.807 38.000 0.008 0.000 1.238 159 I HN 0.394 nan 8.210 nan 0.000 0.426 160 V N 2.472 122.369 119.914 -0.028 0.000 3.130 160 V HA 1.117 5.236 4.120 -0.000 0.000 0.310 160 V C -0.042 176.040 176.094 -0.020 0.000 1.158 160 V CA -0.006 62.298 62.300 0.007 0.000 1.029 160 V CB 1.304 33.126 31.823 -0.002 0.000 1.057 160 V HN 1.100 nan 8.190 nan 0.000 0.436 161 G N 0.334 109.135 108.800 0.003 0.000 2.297 161 G HA2 0.463 4.423 3.960 -0.000 0.000 0.209 161 G HA3 0.463 4.423 3.960 -0.000 0.000 0.209 161 G C -0.702 174.160 174.900 -0.063 0.000 1.267 161 G CA 0.443 45.522 45.100 -0.035 0.000 1.127 161 G HN 2.307 nan 8.290 nan 0.000 0.498 162 V N -2.581 117.254 119.914 -0.132 0.000 3.102 162 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 162 V C 0.466 176.364 176.094 -0.326 0.000 1.135 162 V CA -0.165 62.017 62.300 -0.197 0.000 1.022 162 V CB 1.324 33.021 31.823 -0.210 0.000 1.056 162 V HN 2.646 nan 8.190 nan 0.000 0.436 163 A N 1.653 124.277 122.820 -0.327 0.000 2.331 163 A HA 0.649 4.969 4.320 -0.000 0.000 0.283 163 A C 0.787 178.312 177.584 -0.098 0.000 1.142 163 A CA -0.265 51.674 52.037 -0.164 0.000 0.812 163 A CB 0.808 19.767 19.000 -0.069 0.000 1.074 163 A HN 1.427 nan 8.150 nan 0.000 0.497 164 L N 1.905 123.078 121.223 -0.083 0.000 1.991 164 L HA -0.251 4.089 4.340 -0.000 0.000 0.221 164 L C 2.595 179.381 176.870 -0.139 0.000 1.079 164 L CA 2.979 57.767 54.840 -0.086 0.000 0.778 164 L CB -0.470 41.549 42.059 -0.067 0.000 0.893 164 L HN 0.888 nan 8.230 nan 0.000 0.437 165 E N -2.107 117.961 120.200 -0.218 0.000 2.347 165 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 165 E C 1.252 177.492 176.600 -0.600 0.000 1.008 165 E CA 1.119 57.274 56.400 -0.407 0.000 0.852 165 E CB -0.361 29.041 29.700 -0.495 0.000 0.783 165 E HN 0.622 nan 8.360 nan 0.000 0.505 166 Y N 0.545 120.727 120.300 -0.197 0.000 2.793 166 Y HA 0.094 4.644 4.550 -0.000 0.000 0.166 166 Y C 2.861 178.631 175.900 -0.216 0.000 0.919 166 Y CA 0.342 58.231 58.100 -0.353 0.000 1.564 166 Y CB -0.839 37.329 38.460 -0.487 0.000 1.125 166 Y HN 0.021 nan 8.280 nan 0.000 0.432 167 C N -0.059 119.276 119.300 0.058 0.000 2.413 167 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 167 C C 2.578 177.580 174.990 0.020 0.000 1.265 167 C CA 0.407 59.475 59.018 0.085 0.000 1.752 167 C CB -1.528 26.234 27.740 0.036 0.000 1.998 167 C HN 0.431 nan 8.230 nan 0.000 0.489 168 V N 1.848 121.741 119.914 -0.034 0.000 2.214 168 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 168 V C 2.688 178.764 176.094 -0.029 0.000 1.047 168 V CA 2.420 64.699 62.300 -0.035 0.000 0.998 168 V CB -0.874 30.917 31.823 -0.053 0.000 0.633 168 V HN 0.578 nan 8.190 nan 0.000 0.446 169 K N 0.373 120.737 120.400 -0.061 0.000 2.015 169 K HA -0.289 4.031 4.320 -0.000 0.000 0.216 169 K C 2.185 178.748 176.600 -0.063 0.000 1.052 169 K CA 2.153 58.392 56.287 -0.080 0.000 0.937 169 K CB -0.536 31.890 32.500 -0.124 0.000 0.719 169 K HN 0.409 nan 8.250 nan 0.000 0.446 170 A N 0.384 123.192 122.820 -0.020 0.000 1.917 170 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 170 A C 2.219 179.822 177.584 0.031 0.000 1.182 170 A CA 2.393 54.447 52.037 0.029 0.000 0.633 170 A CB -1.066 18.024 19.000 0.150 0.000 0.819 170 A HN 0.544 nan 8.150 nan 0.000 0.448 171 T N -0.061 114.534 114.554 0.068 0.000 2.777 171 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 171 T C 2.233 176.997 174.700 0.107 0.000 1.040 171 T CA 1.390 63.585 62.100 0.159 0.000 1.141 171 T CB -0.384 68.573 68.868 0.148 0.000 0.868 171 T HN 0.599 nan 8.240 nan 0.000 0.444 172 A N 1.275 124.110 122.820 0.026 0.000 1.898 172 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 172 A C 2.266 179.808 177.584 -0.070 0.000 1.181 172 A CA 1.100 53.130 52.037 -0.012 0.000 0.620 172 A CB -0.774 18.210 19.000 -0.025 0.000 0.819 172 A HN 0.502 nan 8.150 nan 0.000 0.442 173 I N -0.060 120.437 120.570 -0.120 0.000 2.127 173 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 173 I C 2.752 178.788 176.117 -0.134 0.000 1.075 173 I CA 1.641 62.828 61.300 -0.188 0.000 1.334 173 I CB -0.494 37.313 38.000 -0.321 0.000 1.040 173 I HN 0.253 nan 8.210 nan 0.000 0.405 174 S N 0.875 116.477 115.700 -0.162 0.000 2.359 174 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 174 S C 2.277 176.557 174.600 -0.533 0.000 1.039 174 S CA 1.534 59.562 58.200 -0.286 0.000 1.042 174 S CB -0.542 62.419 63.200 -0.398 0.000 0.915 174 S HN 0.572 nan 8.310 nan 0.000 0.439 175 A N 1.557 123.989 122.820 -0.647 0.000 1.940 175 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 175 A C 2.353 179.935 177.584 -0.003 0.000 1.176 175 A CA 1.876 53.698 52.037 -0.358 0.000 0.631 175 A CB -1.116 17.846 19.000 -0.064 0.000 0.814 175 A HN 0.536 nan 8.150 nan 0.000 0.446 176 A N -0.430 122.370 122.820 -0.033 0.000 1.858 176 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 176 A C 1.920 179.508 177.584 0.008 0.000 1.190 176 A CA 1.736 53.785 52.037 0.020 0.000 0.617 176 A CB -0.612 18.406 19.000 0.030 0.000 0.827 176 A HN 0.584 nan 8.150 nan 0.000 0.443 177 E N -0.246 119.949 120.200 -0.008 0.000 2.160 177 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 177 E C 1.164 177.743 176.600 -0.035 0.000 0.991 177 E CA 1.032 57.429 56.400 -0.005 0.000 0.810 177 E CB -0.234 29.472 29.700 0.009 0.000 0.742 177 E HN 0.634 nan 8.360 nan 0.000 0.466 178 L N -0.567 120.623 121.223 -0.055 0.000 2.645 178 L HA 0.224 4.564 4.340 -0.000 0.000 0.234 178 L C 1.122 177.860 176.870 -0.221 0.000 1.165 178 L CA 0.230 55.023 54.840 -0.079 0.000 0.944 178 L CB -0.273 41.789 42.059 0.006 0.000 1.149 178 L HN 0.251 nan 8.230 nan 0.000 0.446 179 G N -0.781 107.932 108.800 -0.144 0.000 2.143 179 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 179 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 179 G C -0.076 174.697 174.900 -0.212 0.000 0.991 179 G CA -0.257 44.739 45.100 -0.174 0.000 0.689 179 G HN 0.382 nan 8.290 nan 0.000 0.522 180 Y N 0.110 120.409 120.300 -0.002 0.000 2.316 180 Y HA 0.401 4.951 4.550 -0.000 0.000 0.331 180 Y C 1.162 177.064 175.900 0.003 0.000 1.083 180 Y CA -0.537 57.575 58.100 0.020 0.000 1.206 180 Y CB 0.956 39.444 38.460 0.047 0.000 1.195 180 Y HN -0.019 nan 8.280 nan 0.000 0.497 181 K N 3.719 124.210 120.400 0.152 0.000 2.163 181 K HA 0.028 4.348 4.320 -0.000 0.000 0.267 181 K C -0.703 175.914 176.600 0.027 0.000 1.098 181 K CA 0.210 56.539 56.287 0.070 0.000 1.062 181 K CB -0.321 32.214 32.500 0.058 0.000 1.033 181 K HN 0.707 nan 8.250 nan 0.000 0.396 182 T N 2.813 117.372 114.554 0.008 0.000 2.889 182 T HA 0.216 4.566 4.350 -0.000 0.000 0.291 182 T C -0.253 174.363 174.700 -0.140 0.000 0.995 182 T CA -0.123 61.950 62.100 -0.045 0.000 1.092 182 T CB 1.287 70.155 68.868 -0.001 0.000 0.954 182 T HN 0.418 nan 8.240 nan 0.000 0.506 183 T N 2.086 116.486 114.554 -0.256 0.000 2.893 183 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 183 T C -0.638 173.990 174.700 -0.121 0.000 1.027 183 T CA -0.601 61.334 62.100 -0.275 0.000 0.988 183 T CB 1.612 70.087 68.868 -0.655 0.000 1.043 183 T HN 0.317 nan 8.240 nan 0.000 0.461 184 V N 3.423 123.320 119.914 -0.028 0.000 2.513 184 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 184 V C -0.445 175.711 176.094 0.102 0.000 1.035 184 V CA -0.870 61.453 62.300 0.037 0.000 0.889 184 V CB 1.630 33.465 31.823 0.020 0.000 0.988 184 V HN 0.728 nan 8.190 nan 0.000 0.440 185 L N 5.445 126.770 121.223 0.169 0.000 2.360 185 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 185 L C 1.302 178.316 176.870 0.241 0.000 1.066 185 L CA -0.199 54.798 54.840 0.262 0.000 0.929 185 L CB 0.760 43.044 42.059 0.375 0.000 1.306 185 L HN 0.623 nan 8.230 nan 0.000 0.434 186 L N 0.997 122.302 121.223 0.137 0.000 2.089 186 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 186 L C 1.656 178.546 176.870 0.034 0.000 1.079 186 L CA 1.485 56.367 54.840 0.071 0.000 0.758 186 L CB -0.008 42.074 42.059 0.038 0.000 0.891 186 L HN 0.706 nan 8.230 nan 0.000 0.433 187 D N -0.955 119.440 120.400 -0.008 0.000 2.221 187 D HA -0.187 4.453 4.640 -0.000 0.000 0.204 187 D C 1.126 177.253 176.300 -0.288 0.000 0.982 187 D CA 1.307 55.191 54.000 -0.193 0.000 0.857 187 D CB -0.105 40.484 40.800 -0.351 0.000 0.934 187 D HN 0.399 nan 8.370 nan 0.000 0.475 188 Y N -0.104 120.212 120.300 0.027 0.000 2.645 188 Y HA 0.223 4.773 4.550 -0.000 0.000 0.307 188 Y C 0.642 176.542 175.900 -0.001 0.000 1.151 188 Y CA -0.320 57.791 58.100 0.018 0.000 1.291 188 Y CB -0.136 38.343 38.460 0.031 0.000 1.135 188 Y HN -0.192 nan 8.280 nan 0.000 0.523 189 T N -2.000 112.602 114.554 0.080 0.000 2.901 189 T HA 0.768 5.118 4.350 -0.000 0.000 0.293 189 T C -0.659 174.041 174.700 -0.000 0.000 1.084 189 T CA -1.132 60.988 62.100 0.033 0.000 1.008 189 T CB 2.782 71.664 68.868 0.023 0.000 1.170 189 T HN -0.081 nan 8.240 nan 0.000 0.509 190 R N 1.126 121.617 120.500 -0.015 0.000 2.651 190 R HA 0.571 4.911 4.340 -0.000 0.000 0.278 190 R C -3.078 173.207 176.300 -0.026 0.000 1.010 190 R CA -2.095 53.994 56.100 -0.017 0.000 0.896 190 R CB 2.241 32.536 30.300 -0.008 0.000 1.211 190 R HN 0.543 nan 8.270 nan 0.000 0.456 191 P HA 0.308 nan 4.420 nan 0.000 0.279 191 P C 0.602 177.916 177.300 0.023 0.000 1.252 191 P CA -0.467 62.625 63.100 -0.015 0.000 0.811 191 P CB 1.183 32.870 31.700 -0.021 0.000 1.035 192 I N -0.135 120.478 120.570 0.071 0.000 2.406 192 I HA -0.098 4.072 4.170 -0.000 0.000 0.249 192 I C 1.488 177.673 176.117 0.114 0.000 1.122 192 I CA 1.011 62.388 61.300 0.129 0.000 1.431 192 I CB -0.032 38.120 38.000 0.253 0.000 1.087 192 I HN 0.381 nan 8.210 nan 0.000 0.424 193 S N 1.052 116.809 115.700 0.095 0.000 2.549 193 S HA -0.040 4.430 4.470 -0.000 0.000 0.279 193 S C 0.673 175.291 174.600 0.029 0.000 1.321 193 S CA -0.386 57.849 58.200 0.059 0.000 1.054 193 S CB 0.624 63.847 63.200 0.039 0.000 0.899 193 S HN 0.380 nan 8.310 nan 0.000 0.497 194 D N 2.150 122.562 120.400 0.020 0.000 2.349 194 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 194 D C 0.062 176.364 176.300 0.004 0.000 1.029 194 D CA -0.099 53.907 54.000 0.011 0.000 0.879 194 D CB -0.175 40.630 40.800 0.009 0.000 0.906 194 D HN 0.494 nan 8.370 nan 0.000 0.528 195 D N 0.759 121.160 120.400 0.002 0.000 2.358 195 D HA 0.070 4.710 4.640 -0.000 0.000 0.258 195 D C -1.529 174.767 176.300 -0.006 0.000 1.223 195 D CA -2.097 51.902 54.000 -0.003 0.000 0.886 195 D CB 1.471 42.269 40.800 -0.004 0.000 1.120 195 D HN -0.099 nan 8.370 nan 0.000 0.482 196 P HA -0.105 nan 4.420 nan 0.000 0.222 196 P C 0.910 178.203 177.300 -0.011 0.000 1.147 196 P CA 0.624 63.719 63.100 -0.008 0.000 0.790 196 P CB 0.297 31.993 31.700 -0.006 0.000 0.780 197 E N 0.091 120.285 120.200 -0.011 0.000 2.204 197 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 197 E C 1.668 178.256 176.600 -0.019 0.000 0.989 197 E CA 0.822 57.214 56.400 -0.013 0.000 0.824 197 E CB -1.149 28.544 29.700 -0.010 0.000 0.756 197 E HN -0.051 nan 8.360 nan 0.000 0.477 198 V N 0.930 120.830 119.914 -0.024 0.000 2.332 198 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 198 V C 2.341 178.409 176.094 -0.043 0.000 1.055 198 V CA 1.949 64.226 62.300 -0.039 0.000 1.038 198 V CB -0.556 31.240 31.823 -0.045 0.000 0.651 198 V HN 0.338 nan 8.190 nan 0.000 0.450 199 I N 0.534 121.084 120.570 -0.033 0.000 2.264 199 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 199 I C 2.371 178.474 176.117 -0.024 0.000 1.111 199 I CA 1.495 62.777 61.300 -0.029 0.000 1.382 199 I CB -0.590 37.398 38.000 -0.021 0.000 1.060 199 I HN 0.347 nan 8.210 nan 0.000 0.418 200 N N 0.947 119.635 118.700 -0.019 0.000 2.135 200 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 200 N C 1.772 177.273 175.510 -0.015 0.000 1.027 200 N CA 0.988 54.030 53.050 -0.014 0.000 0.849 200 N CB -0.204 38.276 38.487 -0.010 0.000 1.002 200 N HN 0.295 nan 8.380 nan 0.000 0.425 201 K N 0.982 121.369 120.400 -0.021 0.000 2.015 201 K HA -0.104 4.216 4.320 -0.000 0.000 0.216 201 K C 2.136 178.721 176.600 -0.025 0.000 1.052 201 K CA 1.019 57.293 56.287 -0.022 0.000 0.937 201 K CB -1.065 31.416 32.500 -0.032 0.000 0.719 201 K HN 0.031 nan 8.250 nan 0.000 0.446 202 V N 2.041 121.930 119.914 -0.042 0.000 2.282 202 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 202 V C 2.662 178.742 176.094 -0.024 0.000 1.057 202 V CA 2.088 64.360 62.300 -0.048 0.000 1.032 202 V CB -0.574 31.206 31.823 -0.071 0.000 0.645 202 V HN 0.414 nan 8.190 nan 0.000 0.447 203 K N 0.053 120.443 120.400 -0.017 0.000 1.991 203 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 203 K C 2.351 178.955 176.600 0.005 0.000 1.049 203 K CA 2.255 58.539 56.287 -0.004 0.000 0.932 203 K CB -0.284 32.214 32.500 -0.003 0.000 0.717 203 K HN 0.547 nan 8.250 nan 0.000 0.441 204 E N 0.352 120.555 120.200 0.005 0.000 2.110 204 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 204 E C 1.973 178.587 176.600 0.024 0.000 0.988 204 E CA 1.170 57.576 56.400 0.011 0.000 0.804 204 E CB 0.063 29.766 29.700 0.006 0.000 0.745 204 E HN 0.367 nan 8.360 nan 0.000 0.458 205 E N 0.265 120.482 120.200 0.028 0.000 2.110 205 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 205 E C 2.261 178.931 176.600 0.116 0.000 0.988 205 E CA 0.633 57.072 56.400 0.064 0.000 0.804 205 E CB 0.020 29.745 29.700 0.041 0.000 0.745 205 E HN 0.308 nan 8.360 nan 0.000 0.458 206 L N 0.429 121.687 121.223 0.058 0.000 2.141 206 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 206 L C 2.423 179.340 176.870 0.079 0.000 1.094 206 L CA 1.036 55.908 54.840 0.054 0.000 0.763 206 L CB -0.172 41.891 42.059 0.006 0.000 0.908 206 L HN 0.035 nan 8.230 nan 0.000 0.437 207 K N 0.111 120.543 120.400 0.054 0.000 2.103 207 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 207 K C 2.105 178.728 176.600 0.038 0.000 1.052 207 K CA 1.101 57.412 56.287 0.039 0.000 0.945 207 K CB -0.184 32.329 32.500 0.021 0.000 0.722 207 K HN 0.229 nan 8.250 nan 0.000 0.443 208 A N 0.726 123.573 122.820 0.044 0.000 2.178 208 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 208 A C 0.911 178.437 177.584 -0.096 0.000 1.157 208 A CA 1.312 53.340 52.037 -0.014 0.000 0.689 208 A CB -0.473 18.521 19.000 -0.011 0.000 0.787 208 A HN 0.314 nan 8.150 nan 0.000 0.465 209 H N -1.763 117.301 119.070 -0.010 0.000 2.592 209 H HA 0.232 4.788 4.556 -0.000 0.000 0.279 209 H C 0.708 176.029 175.328 -0.011 0.000 1.089 209 H CA 0.142 56.184 56.048 -0.010 0.000 1.150 209 H CB 0.343 30.099 29.762 -0.010 0.000 1.575 209 H HN 0.435 nan 8.280 nan 0.000 0.547 210 N N -0.021 118.720 118.700 0.069 0.000 2.965 210 N HA -0.187 4.553 4.740 -0.000 0.000 0.232 210 N C -0.513 175.016 175.510 0.033 0.000 0.913 210 N CA 0.586 53.658 53.050 0.036 0.000 0.981 210 N CB -1.174 37.327 38.487 0.022 0.000 1.077 210 N HN 0.287 nan 8.380 nan 0.000 0.589 211 I N 2.646 123.243 120.570 0.045 0.000 2.556 211 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 211 I C 0.634 176.754 176.117 0.005 0.000 1.114 211 I CA -0.259 61.050 61.300 0.015 0.000 1.418 211 I CB 0.434 38.440 38.000 0.011 0.000 1.394 211 I HN 0.135 nan 8.210 nan 0.000 0.552 212 N N 6.117 124.808 118.700 -0.014 0.000 2.509 212 N HA 0.494 5.234 4.740 -0.000 0.000 0.287 212 N C -1.068 174.439 175.510 -0.005 0.000 1.121 212 N CA -0.700 52.345 53.050 -0.008 0.000 0.977 212 N CB 1.418 39.899 38.487 -0.010 0.000 1.167 212 N HN 0.221 nan 8.380 nan 0.000 0.476 213 V N 1.220 121.142 119.914 0.013 0.000 2.357 213 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 213 V C -0.092 176.027 176.094 0.041 0.000 1.015 213 V CA -0.882 61.433 62.300 0.025 0.000 0.827 213 V CB 0.747 32.581 31.823 0.019 0.000 1.018 213 V HN 0.673 nan 8.190 nan 0.000 0.432 214 V N 0.483 120.436 119.914 0.066 0.000 2.713 214 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 214 V C 0.807 176.958 176.094 0.096 0.000 1.052 214 V CA -0.518 61.831 62.300 0.082 0.000 0.967 214 V CB 1.753 33.642 31.823 0.110 0.000 1.019 214 V HN 0.568 nan 8.190 nan 0.000 0.459 215 D N 1.019 121.466 120.400 0.078 0.000 2.075 215 D HA -0.013 4.627 4.640 -0.000 0.000 0.196 215 D C 0.703 177.071 176.300 0.113 0.000 0.985 215 D CA 1.606 55.645 54.000 0.065 0.000 0.834 215 D CB 0.294 41.111 40.800 0.028 0.000 0.987 215 D HN 0.660 nan 8.370 nan 0.000 0.452 216 K N 0.000 120.480 120.400 0.134 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.426 56.287 0.231 0.000 0.838 216 K CB 0.000 32.587 32.500 0.146 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543