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 3bf3_1_A DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.300 176.300 0.000 0.000 1.140 -2 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 -2 M CB 0.000 32.600 32.600 0.000 0.000 1.302 -1 D N 2.759 123.149 120.400 -0.017 0.000 2.607 -1 D HA 0.383 5.023 4.640 -0.001 0.000 0.318 -1 D C -2.351 173.911 176.300 -0.064 0.000 1.212 -1 D CA -0.744 53.244 54.000 -0.020 0.000 0.861 -1 D CB 1.573 42.357 40.800 -0.027 0.000 1.064 -1 D HN 0.140 nan 8.370 nan 0.000 0.500 0 P HA 0.069 nan 4.420 nan 0.000 0.269 0 P C 0.009 177.058 177.300 -0.418 0.000 1.209 0 P CA -0.350 62.591 63.100 -0.265 0.000 0.776 0 P CB 1.233 32.720 31.700 -0.355 0.000 0.876 1 M N 3.020 122.377 119.600 -0.405 0.000 2.216 1 M HA 0.281 4.760 4.480 -0.001 0.000 0.356 1 M C -1.268 174.686 176.300 -0.578 0.000 1.205 1 M CA -0.211 54.888 55.300 -0.335 0.000 1.122 1 M CB 0.236 32.743 32.600 -0.155 0.000 1.571 1 M HN 0.246 nan 8.290 nan 0.000 0.464 2 Y N 4.080 124.292 120.300 -0.147 0.000 2.429 2 Y HA 0.544 5.094 4.550 -0.001 0.000 0.342 2 Y C -0.801 175.082 175.900 -0.029 0.000 1.004 2 Y CA -0.930 57.034 58.100 -0.226 0.000 1.075 2 Y CB 1.604 39.799 38.460 -0.443 0.000 1.214 2 Y HN 0.588 nan 8.280 nan 0.000 0.455 3 L N 4.589 125.899 121.223 0.145 0.000 2.282 3 L HA 0.638 4.977 4.340 -0.001 0.000 0.288 3 L C -1.520 175.512 176.870 0.270 0.000 1.033 3 L CA -0.435 54.520 54.840 0.192 0.000 0.807 3 L CB 0.557 42.670 42.059 0.089 0.000 1.209 3 L HN 0.540 nan 8.230 nan 0.000 0.423 4 L N 5.934 127.323 121.223 0.277 0.000 2.322 4 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 4 L C -0.883 176.030 176.870 0.073 0.000 1.014 4 L CA -0.877 54.092 54.840 0.214 0.000 0.815 4 L CB 1.915 44.127 42.059 0.256 0.000 1.247 4 L HN 0.298 nan 8.230 nan 0.000 0.421 5 V N 0.883 120.764 119.914 -0.054 0.000 2.588 5 V HA 0.378 4.498 4.120 -0.001 0.000 0.304 5 V C -1.083 174.865 176.094 -0.243 0.000 1.042 5 V CA -0.453 61.681 62.300 -0.276 0.000 0.877 5 V CB 2.149 33.795 31.823 -0.295 0.000 0.996 5 V HN 0.696 nan 8.190 nan 0.000 0.425 6 D N 3.482 123.706 120.400 -0.294 0.000 2.454 6 D HA 0.375 5.014 4.640 -0.001 0.000 0.247 6 D C -0.716 175.466 176.300 -0.197 0.000 1.129 6 D CA -0.234 53.652 54.000 -0.190 0.000 0.877 6 D CB 1.708 42.423 40.800 -0.142 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 4.021 123.854 119.914 -0.134 0.000 2.372 7 V HA 0.615 4.734 4.120 -0.001 0.000 0.261 7 V C 1.257 177.324 176.094 -0.046 0.000 1.055 7 V CA -0.303 61.948 62.300 -0.082 0.000 0.930 7 V CB 0.794 32.612 31.823 -0.008 0.000 1.031 7 V HN 0.574 nan 8.190 nan 0.000 0.479 8 G N 3.036 111.812 108.800 -0.040 0.000 2.521 8 G HA2 0.240 4.200 3.960 -0.001 0.000 0.323 8 G HA3 0.240 4.200 3.960 -0.001 0.000 0.323 8 G C 0.683 175.560 174.900 -0.039 0.000 1.211 8 G CA -0.565 44.517 45.100 -0.030 0.000 0.979 8 G HN 0.515 nan 8.290 nan 0.000 0.490 9 N N -0.711 117.961 118.700 -0.047 0.000 2.223 9 N HA -0.098 4.641 4.740 -0.001 0.000 0.185 9 N C 1.874 177.320 175.510 -0.108 0.000 1.016 9 N CA 1.649 54.661 53.050 -0.063 0.000 0.863 9 N CB 0.225 38.681 38.487 -0.051 0.000 0.983 9 N HN 0.448 nan 8.380 nan 0.000 0.429 10 T N -0.945 113.512 114.554 -0.163 0.000 3.071 10 T HA 0.120 4.469 4.350 -0.001 0.000 0.239 10 T C 0.034 174.433 174.700 -0.500 0.000 0.997 10 T CA 0.433 62.318 62.100 -0.359 0.000 1.134 10 T CB 0.295 68.894 68.868 -0.449 0.000 0.928 10 T HN 0.232 nan 8.240 nan 0.000 0.453 11 H N -0.170 118.883 119.070 -0.028 0.000 2.797 11 H HA 0.715 5.271 4.556 -0.001 0.000 0.372 11 H C -0.972 174.343 175.328 -0.021 0.000 1.168 11 H CA -0.687 55.353 56.048 -0.013 0.000 1.163 11 H CB 1.658 31.411 29.762 -0.015 0.000 1.778 11 H HN -0.018 nan 8.280 nan 0.000 0.551 12 S N 1.047 116.833 115.700 0.143 0.000 2.482 12 S HA 0.416 4.886 4.470 -0.001 0.000 0.303 12 S C -0.693 173.869 174.600 -0.064 0.000 1.091 12 S CA -0.795 57.387 58.200 -0.029 0.000 1.057 12 S CB 1.491 64.675 63.200 -0.026 0.000 1.031 12 S HN 0.282 nan 8.310 nan 0.000 0.485 13 V N 3.913 123.685 119.914 -0.237 0.000 2.427 13 V HA 0.527 4.646 4.120 -0.001 0.000 0.286 13 V C -1.092 174.778 176.094 -0.374 0.000 1.034 13 V CA -0.417 61.802 62.300 -0.135 0.000 0.893 13 V CB 0.688 32.457 31.823 -0.089 0.000 0.982 13 V HN 0.780 nan 8.190 nan 0.000 0.452 14 F N 2.801 122.840 119.950 0.148 0.000 2.493 14 F HA 0.663 5.189 4.527 -0.001 0.000 0.329 14 F C 0.331 176.326 175.800 0.325 0.000 1.126 14 F CA -0.239 57.880 58.000 0.199 0.000 0.937 14 F CB 2.157 41.260 39.000 0.172 0.000 1.146 14 F HN 0.433 nan 8.300 nan 0.000 0.442 15 S N 4.488 120.430 115.700 0.402 0.000 2.541 15 S HA 0.826 5.296 4.470 -0.001 0.000 0.280 15 S C -0.941 173.897 174.600 0.397 0.000 1.112 15 S CA -0.648 57.773 58.200 0.369 0.000 0.925 15 S CB 0.970 64.307 63.200 0.229 0.000 1.067 15 S HN 0.575 nan 8.310 nan 0.000 0.479 16 I N 1.225 122.026 120.570 0.386 0.000 2.603 16 I HA 0.849 5.018 4.170 -0.001 0.000 0.300 16 I C -0.436 175.767 176.117 0.144 0.000 1.017 16 I CA -0.447 61.020 61.300 0.280 0.000 1.098 16 I CB 2.151 40.322 38.000 0.284 0.000 1.279 16 I HN 0.549 nan 8.210 nan 0.000 0.437 17 T N 2.294 116.878 114.554 0.051 0.000 2.923 17 T HA 0.380 4.729 4.350 -0.001 0.000 0.311 17 T C -0.193 174.448 174.700 -0.099 0.000 1.183 17 T CA -0.343 61.642 62.100 -0.192 0.000 1.020 17 T CB 2.002 70.495 68.868 -0.625 0.000 1.165 17 T HN 0.878 nan 8.240 nan 0.000 0.482 18 E N 0.976 121.081 120.200 -0.158 0.000 2.526 18 E HA 0.163 4.513 4.350 -0.001 0.000 0.208 18 E C -0.090 176.463 176.600 -0.078 0.000 0.997 18 E CA 0.081 56.430 56.400 -0.086 0.000 0.961 18 E CB 0.594 30.242 29.700 -0.086 0.000 1.030 18 E HN 0.706 nan 8.360 nan 0.000 0.483 19 D N -2.268 118.009 120.400 -0.205 0.000 2.412 19 D HA 0.057 4.697 4.640 -0.001 0.000 0.326 19 D C 1.197 177.240 176.300 -0.429 0.000 1.209 19 D CA 0.432 54.306 54.000 -0.209 0.000 0.876 19 D CB -0.220 40.471 40.800 -0.182 0.000 1.344 19 D HN 0.055 nan 8.370 nan 0.000 0.503 20 G N 0.968 109.227 108.800 -0.902 0.000 2.168 20 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.257 20 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.257 20 G C 0.913 175.345 174.900 -0.780 0.000 0.997 20 G CA 1.038 45.243 45.100 -1.491 0.000 0.708 20 G HN 0.453 nan 8.290 nan 0.000 0.520 21 K N -0.950 119.045 120.400 -0.676 0.000 2.443 21 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 21 K C 1.045 177.452 176.600 -0.321 0.000 1.278 21 K CA 1.152 57.251 56.287 -0.314 0.000 0.925 21 K CB 0.650 33.045 32.500 -0.176 0.000 1.225 21 K HN 0.570 nan 8.250 nan 0.000 0.514 22 T N -0.554 113.685 114.554 -0.525 0.000 2.855 22 T HA 0.667 5.016 4.350 -0.001 0.000 0.281 22 T C -0.513 173.804 174.700 -0.640 0.000 1.007 22 T CA -0.676 61.214 62.100 -0.350 0.000 1.009 22 T CB 0.952 69.705 68.868 -0.191 0.000 0.983 22 T HN -0.143 nan 8.240 nan 0.000 0.455 23 F N 0.585 120.476 119.950 -0.098 0.000 2.540 23 F HA 0.582 5.109 4.527 -0.001 0.000 0.317 23 F C 0.640 176.361 175.800 -0.132 0.000 1.104 23 F CA -1.161 56.781 58.000 -0.096 0.000 0.913 23 F CB 2.302 41.249 39.000 -0.088 0.000 1.170 23 F HN 0.374 nan 8.300 nan 0.000 0.450 24 R N 2.480 122.978 120.500 -0.003 0.000 2.346 24 R HA 0.689 5.029 4.340 -0.001 0.000 0.311 24 R C -0.662 175.391 176.300 -0.411 0.000 0.983 24 R CA -0.886 55.055 56.100 -0.264 0.000 0.880 24 R CB 1.774 31.897 30.300 -0.295 0.000 1.100 24 R HN 0.674 nan 8.270 nan 0.000 0.453 25 R N 2.009 122.136 120.500 -0.623 0.000 2.670 25 R HA 0.475 4.815 4.340 -0.001 0.000 0.289 25 R C -0.818 175.094 176.300 -0.647 0.000 0.965 25 R CA -0.673 55.184 56.100 -0.404 0.000 0.899 25 R CB 2.113 32.300 30.300 -0.188 0.000 1.173 25 R HN 0.465 nan 8.270 nan 0.000 0.456 26 W N 1.012 122.365 121.300 0.088 0.000 2.975 26 W HA 0.560 5.219 4.660 -0.001 0.000 0.342 26 W C -0.275 176.310 176.519 0.111 0.000 1.168 26 W CA -0.825 56.565 57.345 0.075 0.000 1.141 26 W CB 2.192 31.693 29.460 0.067 0.000 1.445 26 W HN 0.272 nan 8.180 nan 0.000 0.560 27 R N 1.080 121.764 120.500 0.306 0.000 2.673 27 R HA 0.715 5.054 4.340 -0.001 0.000 0.281 27 R C -1.353 175.053 176.300 0.176 0.000 0.991 27 R CA -0.417 55.803 56.100 0.200 0.000 0.896 27 R CB 2.037 32.347 30.300 0.017 0.000 1.201 27 R HN 0.476 nan 8.270 nan 0.000 0.457 28 L N 1.499 122.858 121.223 0.227 0.000 2.350 28 L HA 0.519 4.859 4.340 -0.001 0.000 0.260 28 L C -0.095 176.901 176.870 0.209 0.000 1.015 28 L CA -1.162 53.766 54.840 0.147 0.000 0.821 28 L CB 2.276 44.404 42.059 0.115 0.000 1.370 28 L HN 0.779 nan 8.230 nan 0.000 0.416 29 S N -1.107 114.681 115.700 0.148 0.000 2.568 29 S HA 0.068 4.537 4.470 -0.001 0.000 0.282 29 S C 0.772 175.427 174.600 0.092 0.000 1.338 29 S CA -0.257 58.021 58.200 0.130 0.000 1.045 29 S CB 1.179 64.406 63.200 0.046 0.000 0.873 29 S HN 0.663 nan 8.310 nan 0.000 0.516 30 T N 2.021 116.593 114.554 0.030 0.000 2.812 30 T HA 0.268 4.617 4.350 -0.001 0.000 0.264 30 T C 1.091 175.813 174.700 0.035 0.000 1.042 30 T CA 1.039 63.161 62.100 0.037 0.000 1.140 30 T CB -1.275 67.586 68.868 -0.011 0.000 0.870 30 T HN 1.700 nan 8.240 nan 0.000 0.445 31 G N 1.010 109.813 108.800 0.005 0.000 3.320 31 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.430 31 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.430 31 G C 0.714 175.614 174.900 -0.001 0.000 0.806 31 G CA -0.156 44.959 45.100 0.025 0.000 0.746 31 G HN 0.268 nan 8.290 nan 0.000 0.414 32 V N 2.925 122.803 119.914 -0.060 0.000 2.233 32 V HA -0.102 4.018 4.120 -0.001 0.000 0.247 32 V C 2.078 177.993 176.094 -0.298 0.000 1.050 32 V CA 2.375 64.530 62.300 -0.243 0.000 1.010 32 V CB -0.539 31.045 31.823 -0.398 0.000 0.637 32 V HN 0.654 nan 8.190 nan 0.000 0.444 33 F N 0.973 120.949 119.950 0.042 0.000 2.750 33 F HA 0.293 4.819 4.527 -0.001 0.000 0.297 33 F C 1.151 176.981 175.800 0.050 0.000 1.138 33 F CA -0.933 57.092 58.000 0.042 0.000 1.346 33 F CB -0.573 38.448 39.000 0.035 0.000 0.965 33 F HN 0.288 nan 8.300 nan 0.000 0.514 34 Q N 0.487 120.392 119.800 0.175 0.000 2.454 34 Q HA 0.383 4.723 4.340 -0.001 0.000 0.247 34 Q C 0.160 176.243 176.000 0.137 0.000 1.028 34 Q CA -0.166 55.724 55.803 0.145 0.000 0.910 34 Q CB 1.027 29.840 28.738 0.126 0.000 1.276 34 Q HN 0.264 nan 8.270 nan 0.000 0.489 35 T N -1.970 112.653 114.554 0.115 0.000 2.927 35 T HA 0.214 4.564 4.350 -0.001 0.000 0.286 35 T C 0.978 175.768 174.700 0.150 0.000 1.040 35 T CA -0.309 61.867 62.100 0.128 0.000 1.010 35 T CB 1.351 70.285 68.868 0.109 0.000 1.177 35 T HN 0.802 nan 8.240 nan 0.000 0.546 36 E N 0.745 121.073 120.200 0.212 0.000 2.110 36 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 36 E C 0.799 177.646 176.600 0.411 0.000 0.988 36 E CA 1.433 58.047 56.400 0.357 0.000 0.804 36 E CB -0.526 29.413 29.700 0.398 0.000 0.745 36 E HN 0.682 nan 8.360 nan 0.000 0.458 37 D N 1.267 121.839 120.400 0.288 0.000 2.149 37 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 37 D C 1.892 178.262 176.300 0.118 0.000 0.972 37 D CA 0.973 55.124 54.000 0.252 0.000 0.835 37 D CB -0.160 40.738 40.800 0.163 0.000 0.966 37 D HN 0.414 nan 8.370 nan 0.000 0.476 38 E N 0.105 120.321 120.200 0.027 0.000 2.077 38 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 38 E C 2.059 178.487 176.600 -0.288 0.000 0.989 38 E CA 0.348 56.651 56.400 -0.163 0.000 0.800 38 E CB 0.023 29.657 29.700 -0.110 0.000 0.746 38 E HN 0.015 nan 8.360 nan 0.000 0.452 39 L N 0.363 121.522 121.223 -0.107 0.000 2.017 39 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 39 L C 2.068 178.817 176.870 -0.200 0.000 1.073 39 L CA 1.751 56.471 54.840 -0.199 0.000 0.745 39 L CB -0.882 40.978 42.059 -0.331 0.000 0.894 39 L HN 0.236 nan 8.230 nan 0.000 0.432 40 F N -0.569 119.300 119.950 -0.135 0.000 2.095 40 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 40 F C 2.810 178.497 175.800 -0.189 0.000 1.104 40 F CA 1.913 59.819 58.000 -0.156 0.000 1.232 40 F CB -0.648 37.958 39.000 -0.657 0.000 0.987 40 F HN 0.203 nan 8.300 nan 0.000 0.475 41 S N -0.824 114.817 115.700 -0.099 0.000 2.370 41 S HA -0.266 4.204 4.470 -0.001 0.000 0.226 41 S C 1.933 176.423 174.600 -0.182 0.000 1.033 41 S CA 1.868 59.968 58.200 -0.167 0.000 1.011 41 S CB -0.700 62.414 63.200 -0.142 0.000 0.852 41 S HN 0.694 nan 8.310 nan 0.000 0.457 42 H N 0.082 119.048 119.070 -0.173 0.000 2.357 42 H HA 0.094 4.650 4.556 -0.001 0.000 0.301 42 H C 2.010 177.150 175.328 -0.314 0.000 1.082 42 H CA 1.498 57.422 56.048 -0.205 0.000 1.342 42 H CB -0.024 29.620 29.762 -0.196 0.000 1.389 42 H HN 0.303 nan 8.280 nan 0.000 0.511 43 L N -0.397 120.647 121.223 -0.300 0.000 2.240 43 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 43 L C 2.446 179.033 176.870 -0.471 0.000 1.106 43 L CA 0.693 55.261 54.840 -0.454 0.000 0.793 43 L CB -0.296 41.478 42.059 -0.475 0.000 0.927 43 L HN 0.374 nan 8.230 nan 0.000 0.446 44 H N 1.574 120.285 119.070 -0.599 0.000 2.289 44 H HA -0.142 4.414 4.556 -0.001 0.000 0.296 44 H C -0.667 174.440 175.328 -0.368 0.000 1.091 44 H CA 2.182 57.869 56.048 -0.602 0.000 1.274 44 H CB -1.033 28.293 29.762 -0.726 0.000 1.364 44 H HN 0.106 nan 8.280 nan 0.000 0.490 45 P HA -0.069 nan 4.420 nan 0.000 0.229 45 P C 1.272 178.370 177.300 -0.337 0.000 1.160 45 P CA 1.055 63.923 63.100 -0.387 0.000 0.777 45 P CB 0.142 31.743 31.700 -0.165 0.000 0.814 46 L N -1.525 119.434 121.223 -0.439 0.000 2.130 46 L HA -0.016 4.324 4.340 -0.001 0.000 0.200 46 L C 2.253 178.699 176.870 -0.706 0.000 1.075 46 L CA 0.733 55.216 54.840 -0.594 0.000 0.768 46 L CB -0.997 40.467 42.059 -0.991 0.000 0.933 46 L HN -0.126 nan 8.230 nan 0.000 0.451 47 L N -0.241 120.517 121.223 -0.776 0.000 2.240 47 L HA 0.134 4.473 4.340 -0.001 0.000 0.211 47 L C 1.694 178.412 176.870 -0.254 0.000 1.106 47 L CA 1.340 55.850 54.840 -0.551 0.000 0.793 47 L CB -1.370 40.431 42.059 -0.430 0.000 0.927 47 L HN 0.387 nan 8.230 nan 0.000 0.446 48 G N -0.060 108.549 108.800 -0.319 0.000 2.611 48 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.301 48 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.301 48 G C 0.920 175.737 174.900 -0.138 0.000 1.233 48 G CA 0.535 45.481 45.100 -0.257 0.000 0.993 48 G HN 0.260 nan 8.290 nan 0.000 0.553 49 D N 0.914 121.274 120.400 -0.066 0.000 2.149 49 D HA -0.007 4.633 4.640 -0.001 0.000 0.198 49 D C 2.777 179.084 176.300 0.012 0.000 0.990 49 D CA 2.115 56.107 54.000 -0.014 0.000 0.839 49 D CB -0.809 39.990 40.800 -0.002 0.000 0.948 49 D HN 0.840 nan 8.370 nan 0.000 0.460 50 A N 0.699 123.526 122.820 0.012 0.000 2.084 50 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 50 A C 2.106 179.734 177.584 0.073 0.000 1.161 50 A CA 1.593 53.654 52.037 0.041 0.000 0.653 50 A CB -0.545 18.495 19.000 0.066 0.000 0.802 50 A HN 0.166 nan 8.150 nan 0.000 0.457 51 M N 0.927 120.568 119.600 0.069 0.000 2.110 51 M HA -0.237 4.242 4.480 -0.001 0.000 0.257 51 M C 1.985 178.458 176.300 0.289 0.000 1.071 51 M CA 2.416 57.827 55.300 0.186 0.000 1.096 51 M CB -0.406 32.261 32.600 0.112 0.000 1.300 51 M HN 0.547 nan 8.290 nan 0.000 0.411 52 R N -0.664 119.936 120.500 0.167 0.000 2.328 52 R HA 0.030 4.370 4.340 -0.001 0.000 0.200 52 R C 0.985 177.362 176.300 0.130 0.000 0.983 52 R CA 0.974 57.164 56.100 0.150 0.000 1.062 52 R CB -0.662 29.691 30.300 0.088 0.000 0.956 52 R HN 0.530 nan 8.270 nan 0.000 0.479 53 E N 0.922 121.188 120.200 0.111 0.000 2.460 53 E HA 0.154 4.504 4.350 -0.001 0.000 0.200 53 E C -0.061 176.541 176.600 0.004 0.000 1.011 53 E CA -0.246 56.179 56.400 0.041 0.000 0.912 53 E CB 0.366 30.071 29.700 0.008 0.000 0.953 53 E HN 0.285 nan 8.360 nan 0.000 0.494 54 I N 2.378 122.986 120.570 0.064 0.000 2.587 54 I HA -0.067 4.102 4.170 -0.001 0.000 0.284 54 I C 1.197 177.260 176.117 -0.089 0.000 1.134 54 I CA 0.304 61.556 61.300 -0.080 0.000 1.410 54 I CB 0.607 38.469 38.000 -0.229 0.000 1.392 54 I HN -0.137 nan 8.210 nan 0.000 0.545 55 K N 4.581 124.833 120.400 -0.246 0.000 2.360 55 K HA 0.350 4.670 4.320 -0.001 0.000 0.196 55 K C 0.441 176.961 176.600 -0.133 0.000 1.049 55 K CA 0.030 56.198 56.287 -0.198 0.000 1.049 55 K CB 1.167 33.489 32.500 -0.297 0.000 0.881 55 K HN 0.766 nan 8.250 nan 0.000 0.542 56 G N 0.690 109.396 108.800 -0.157 0.000 2.742 56 G HA2 0.618 4.578 3.960 -0.001 0.000 0.296 56 G HA3 0.618 4.578 3.960 -0.001 0.000 0.296 56 G C -1.450 173.569 174.900 0.199 0.000 1.436 56 G CA -0.618 44.563 45.100 0.136 0.000 0.928 56 G HN -0.019 nan 8.290 nan 0.000 0.520 57 I N 1.029 121.796 120.570 0.328 0.000 2.466 57 I HA 0.590 4.759 4.170 -0.001 0.000 0.289 57 I C 0.427 176.693 176.117 0.248 0.000 1.026 57 I CA -0.762 60.681 61.300 0.237 0.000 1.078 57 I CB 2.442 40.468 38.000 0.043 0.000 1.249 57 I HN 0.632 nan 8.210 nan 0.000 0.429 58 G N 5.264 114.210 108.800 0.243 0.000 2.452 58 G HA2 0.717 4.676 3.960 -0.001 0.000 0.324 58 G HA3 0.717 4.676 3.960 -0.001 0.000 0.324 58 G C -1.287 173.535 174.900 -0.130 0.000 1.214 58 G CA -0.449 44.628 45.100 -0.039 0.000 0.947 58 G HN 0.324 nan 8.290 nan 0.000 0.478 59 V N 0.637 120.366 119.914 -0.309 0.000 2.686 59 V HA 0.758 4.877 4.120 -0.001 0.000 0.306 59 V C 0.018 175.993 176.094 -0.198 0.000 1.065 59 V CA -0.919 61.185 62.300 -0.327 0.000 0.894 59 V CB 1.670 33.086 31.823 -0.679 0.000 1.004 59 V HN 1.171 nan 8.190 nan 0.000 0.424 60 A N 2.812 125.558 122.820 -0.122 0.000 2.303 60 A HA 0.870 5.190 4.320 -0.001 0.000 0.320 60 A C -0.200 177.380 177.584 -0.006 0.000 1.192 60 A CA -0.436 51.559 52.037 -0.071 0.000 0.821 60 A CB 1.468 20.403 19.000 -0.107 0.000 1.188 60 A HN 0.900 nan 8.150 nan 0.000 0.492 61 S N 1.414 117.162 115.700 0.080 0.000 2.538 61 S HA 0.488 4.958 4.470 -0.001 0.000 0.288 61 S C 0.065 174.677 174.600 0.020 0.000 1.108 61 S CA 0.028 58.279 58.200 0.085 0.000 0.971 61 S CB 1.488 64.834 63.200 0.244 0.000 1.041 61 S HN 1.721 nan 8.310 nan 0.000 0.483 62 V N 2.445 122.354 119.914 -0.009 0.000 3.214 62 V HA 0.545 4.665 4.120 -0.001 0.000 0.330 62 V C -0.554 175.521 176.094 -0.031 0.000 1.403 62 V CA -0.214 62.067 62.300 -0.031 0.000 1.143 62 V CB 0.431 32.230 31.823 -0.040 0.000 1.098 62 V HN 0.517 nan 8.190 nan 0.000 0.463 63 V N 1.411 121.314 119.914 -0.017 0.000 2.380 63 V HA 0.378 4.497 4.120 -0.001 0.000 0.268 63 V C -1.535 174.544 176.094 -0.026 0.000 1.008 63 V CA -1.019 61.266 62.300 -0.025 0.000 0.823 63 V CB 1.224 33.035 31.823 -0.020 0.000 1.053 63 V HN 0.210 nan 8.190 nan 0.000 0.446 64 P HA -0.188 nan 4.420 nan 0.000 0.216 64 P C 1.922 179.186 177.300 -0.059 0.000 1.150 64 P CA 2.025 65.079 63.100 -0.077 0.000 0.843 64 P CB 0.100 31.748 31.700 -0.086 0.000 0.787 65 T N -3.412 111.115 114.554 -0.046 0.000 2.929 65 T HA -0.200 4.149 4.350 -0.001 0.000 0.271 65 T C 1.892 176.590 174.700 -0.004 0.000 1.085 65 T CA 1.163 63.241 62.100 -0.036 0.000 1.125 65 T CB -0.784 68.048 68.868 -0.061 0.000 0.874 65 T HN 0.056 nan 8.240 nan 0.000 0.494 66 Q N 1.031 120.839 119.800 0.014 0.000 2.432 66 Q HA 0.115 4.455 4.340 -0.001 0.000 0.205 66 Q C 1.839 177.919 176.000 0.134 0.000 0.945 66 Q CA 0.601 56.444 55.803 0.067 0.000 0.924 66 Q CB -0.304 28.476 28.738 0.070 0.000 1.016 66 Q HN 0.497 nan 8.270 nan 0.000 0.503 67 N N -0.623 118.137 118.700 0.099 0.000 2.188 67 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 67 N C 1.589 177.233 175.510 0.223 0.000 1.018 67 N CA 1.844 54.998 53.050 0.173 0.000 0.858 67 N CB -0.647 37.702 38.487 -0.230 0.000 0.989 67 N HN 0.511 nan 8.380 nan 0.000 0.426 68 T N -1.454 113.169 114.554 0.115 0.000 2.833 68 T HA -0.048 4.301 4.350 -0.001 0.000 0.269 68 T C 2.080 176.897 174.700 0.196 0.000 1.054 68 T CA 0.970 63.153 62.100 0.138 0.000 1.135 68 T CB -0.733 68.185 68.868 0.084 0.000 0.869 68 T HN -0.073 nan 8.240 nan 0.000 0.466 69 V N 1.890 121.922 119.914 0.196 0.000 2.295 69 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 69 V C 2.758 179.031 176.094 0.299 0.000 1.049 69 V CA 1.242 63.673 62.300 0.218 0.000 1.024 69 V CB -0.662 31.267 31.823 0.176 0.000 0.648 69 V HN 0.422 nan 8.190 nan 0.000 0.447 70 I N 0.182 120.947 120.570 0.325 0.000 2.226 70 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 70 I C 2.555 178.929 176.117 0.429 0.000 1.100 70 I CA 1.771 63.296 61.300 0.375 0.000 1.374 70 I CB -1.165 37.029 38.000 0.323 0.000 1.057 70 I HN 0.412 nan 8.210 nan 0.000 0.413 71 E N 1.294 121.757 120.200 0.439 0.000 2.051 71 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 71 E C 2.392 179.164 176.600 0.287 0.000 0.991 71 E CA 1.434 58.066 56.400 0.386 0.000 0.799 71 E CB -0.037 29.884 29.700 0.369 0.000 0.748 71 E HN 0.309 nan 8.360 nan 0.000 0.449 72 R N -0.877 119.782 120.500 0.265 0.000 2.092 72 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 72 R C 2.330 178.771 176.300 0.235 0.000 1.119 72 R CA 1.253 57.472 56.100 0.198 0.000 0.970 72 R CB -0.510 29.890 30.300 0.167 0.000 0.864 72 R HN 0.247 nan 8.270 nan 0.000 0.440 73 F N 1.640 121.721 119.950 0.217 0.000 2.095 73 F HA -0.240 4.286 4.527 -0.000 0.000 0.298 73 F C 2.146 178.172 175.800 0.378 0.000 1.104 73 F CA 1.792 59.996 58.000 0.340 0.000 1.232 73 F CB -0.312 38.888 39.000 0.334 0.000 0.987 73 F HN -0.138 nan 8.300 nan 0.000 0.475 74 S N 0.317 116.189 115.700 0.286 0.000 2.356 74 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 74 S C 1.892 176.551 174.600 0.097 0.000 1.032 74 S CA 1.349 59.663 58.200 0.189 0.000 1.005 74 S CB -0.459 62.863 63.200 0.204 0.000 0.867 74 S HN 0.491 nan 8.310 nan 0.000 0.449 75 Q N 1.007 120.840 119.800 0.056 0.000 2.079 75 Q HA -0.032 4.307 4.340 -0.001 0.000 0.200 75 Q C 2.259 178.114 176.000 -0.242 0.000 0.974 75 Q CA 1.123 56.908 55.803 -0.029 0.000 0.840 75 Q CB -0.321 28.430 28.738 0.022 0.000 0.898 75 Q HN 0.532 nan 8.270 nan 0.000 0.430 76 K N -0.294 119.923 120.400 -0.305 0.000 2.025 76 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 76 K C 1.521 177.538 176.600 -0.972 0.000 1.049 76 K CA 1.166 57.082 56.287 -0.618 0.000 0.933 76 K CB 0.035 32.112 32.500 -0.704 0.000 0.714 76 K HN 0.092 nan 8.250 nan 0.000 0.438 77 Y N -1.625 118.281 120.300 -0.657 0.000 2.497 77 Y HA 0.134 4.683 4.550 -0.001 0.000 0.265 77 Y C 0.742 175.908 175.900 -1.223 0.000 1.111 77 Y CA 0.298 57.809 58.100 -0.982 0.000 1.288 77 Y CB 0.618 38.415 38.460 -1.106 0.000 1.082 77 Y HN 0.011 nan 8.280 nan 0.000 0.536 78 F N -3.010 116.709 119.950 -0.383 0.000 2.871 78 F HA 0.236 4.763 4.527 -0.001 0.000 0.344 78 F C 0.046 175.798 175.800 -0.079 0.000 1.078 78 F CA -0.522 57.377 58.000 -0.168 0.000 1.149 78 F CB -0.207 38.739 39.000 -0.090 0.000 1.087 78 F HN -0.050 nan 8.300 nan 0.000 0.557 79 H N 0.572 119.680 119.070 0.062 0.000 2.862 79 H HA -0.159 4.396 4.556 -0.001 0.000 0.290 79 H C -0.198 175.176 175.328 0.077 0.000 1.211 79 H CA 0.836 56.905 56.048 0.035 0.000 1.140 79 H CB -2.082 27.682 29.762 0.004 0.000 1.341 79 H HN 0.444 nan 8.280 nan 0.000 0.392 80 I N -3.274 117.391 120.570 0.158 0.000 3.074 80 I HA 0.678 4.847 4.170 -0.001 0.000 0.310 80 I C 0.015 176.210 176.117 0.131 0.000 1.153 80 I CA -1.083 60.305 61.300 0.146 0.000 0.993 80 I CB 2.571 40.662 38.000 0.151 0.000 1.237 80 I HN 0.074 nan 8.210 nan 0.000 0.443 81 S N 2.424 118.202 115.700 0.130 0.000 2.541 81 S HA 0.713 5.183 4.470 -0.001 0.000 0.283 81 S C -2.547 172.116 174.600 0.104 0.000 1.196 81 S CA -1.179 57.107 58.200 0.143 0.000 1.062 81 S CB 0.937 64.235 63.200 0.164 0.000 1.009 81 S HN 0.599 nan 8.310 nan 0.000 0.502 82 P HA 0.411 nan 4.420 nan 0.000 0.274 82 P C -0.821 176.339 177.300 -0.233 0.000 1.246 82 P CA -0.618 62.386 63.100 -0.161 0.000 0.795 82 P CB 0.369 31.796 31.700 -0.454 0.000 1.006 83 I N 0.833 121.243 120.570 -0.267 0.000 2.336 83 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 83 I C -0.307 175.646 176.117 -0.273 0.000 0.991 83 I CA -0.464 60.738 61.300 -0.163 0.000 1.227 83 I CB 0.666 38.563 38.000 -0.171 0.000 1.366 83 I HN 0.243 nan 8.210 nan 0.000 0.466 84 W N 5.777 127.093 121.300 0.027 0.000 2.349 84 W HA 0.466 5.126 4.660 -0.001 0.000 0.309 84 W C -0.312 176.086 176.519 -0.202 0.000 1.083 84 W CA -0.706 56.603 57.345 -0.059 0.000 1.224 84 W CB 1.045 30.477 29.460 -0.046 0.000 1.256 84 W HN 0.090 nan 8.180 nan 0.000 0.461 85 V N 4.548 124.312 119.914 -0.250 0.000 2.585 85 V HA 0.102 4.222 4.120 -0.001 0.000 0.296 85 V C 0.300 176.047 176.094 -0.578 0.000 1.035 85 V CA -0.055 61.704 62.300 -0.902 0.000 1.084 85 V CB 0.422 31.843 31.823 -0.671 0.000 0.953 85 V HN 0.543 nan 8.190 nan 0.000 0.483 86 K N 3.412 123.375 120.400 -0.728 0.000 2.556 86 K HA 0.724 5.044 4.320 -0.001 0.000 0.274 86 K C -0.728 175.664 176.600 -0.347 0.000 0.966 86 K CA -0.634 55.441 56.287 -0.352 0.000 0.865 86 K CB 1.922 34.343 32.500 -0.132 0.000 1.444 86 K HN 0.718 nan 8.250 nan 0.000 0.433 87 A N 3.302 125.823 122.820 -0.498 0.000 2.451 87 A HA 0.338 4.658 4.320 -0.001 0.000 0.266 87 A C -0.713 176.616 177.584 -0.425 0.000 1.119 87 A CA 0.247 51.757 52.037 -0.878 0.000 0.786 87 A CB -0.201 17.974 19.000 -1.375 0.000 1.061 87 A HN 0.725 nan 8.150 nan 0.000 0.503 88 K N 2.323 122.670 120.400 -0.087 0.000 2.533 88 K HA 0.414 4.734 4.320 -0.001 0.000 0.272 88 K C -1.150 175.667 176.600 0.362 0.000 0.985 88 K CA -1.091 55.270 56.287 0.124 0.000 0.876 88 K CB 0.922 33.515 32.500 0.155 0.000 1.452 88 K HN 0.440 nan 8.250 nan 0.000 0.439 89 N N -0.231 118.623 118.700 0.256 0.000 2.444 89 N HA 0.409 5.149 4.740 -0.001 0.000 0.255 89 N C 0.477 176.087 175.510 0.166 0.000 1.255 89 N CA 1.259 54.456 53.050 0.244 0.000 0.933 89 N CB 1.206 39.787 38.487 0.157 0.000 1.143 89 N HN 0.961 nan 8.380 nan 0.000 0.453 90 G N -0.488 108.383 108.800 0.119 0.000 1.930 90 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.054 90 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.054 90 G C 1.010 175.929 174.900 0.032 0.000 0.902 90 G CA -0.016 45.120 45.100 0.060 0.000 1.168 90 G HN 0.709 nan 8.290 nan 0.000 0.383 91 C N 0.890 120.206 119.300 0.027 0.000 2.448 91 C HA 0.587 5.047 4.460 -0.001 0.000 0.280 91 C C 1.014 175.968 174.990 -0.060 0.000 1.398 91 C CA 0.473 59.484 59.018 -0.011 0.000 1.774 91 C CB -1.192 26.543 27.740 -0.009 0.000 1.888 91 C HN 0.669 nan 8.230 nan 0.000 0.519 92 V N 1.986 121.840 119.914 -0.101 0.000 2.656 92 V HA 0.439 4.558 4.120 -0.001 0.000 0.307 92 V C -0.760 175.057 176.094 -0.462 0.000 1.051 92 V CA -0.506 61.573 62.300 -0.369 0.000 0.893 92 V CB 1.843 33.240 31.823 -0.710 0.000 0.999 92 V HN 0.193 nan 8.190 nan 0.000 0.426 93 K N 3.062 123.216 120.400 -0.409 0.000 2.211 93 K HA 0.343 4.663 4.320 -0.001 0.000 0.275 93 K C -1.223 175.185 176.600 -0.321 0.000 1.024 93 K CA -0.144 55.997 56.287 -0.243 0.000 0.887 93 K CB 1.415 33.861 32.500 -0.089 0.000 1.084 93 K HN 0.662 nan 8.250 nan 0.000 0.463 94 W N 2.471 123.830 121.300 0.099 0.000 2.253 94 W HA 0.193 4.852 4.660 -0.001 0.000 0.348 94 W C 0.753 177.338 176.519 0.110 0.000 0.920 94 W CA -0.654 56.780 57.345 0.148 0.000 1.518 94 W CB 0.175 29.709 29.460 0.123 0.000 1.446 94 W HN 0.441 nan 8.180 nan 0.000 0.361 95 N N 3.341 122.163 118.700 0.203 0.000 3.259 95 N HA 0.143 4.883 4.740 -0.001 0.000 0.308 95 N C -0.852 174.705 175.510 0.078 0.000 1.334 95 N CA -0.063 53.047 53.050 0.100 0.000 1.202 95 N CB -0.124 38.375 38.487 0.020 0.000 1.485 95 N HN 0.165 nan 8.380 nan 0.000 0.549 96 V N -2.006 117.997 119.914 0.149 0.000 3.160 96 V HA 0.543 4.662 4.120 -0.001 0.000 0.310 96 V C 1.110 177.263 176.094 0.098 0.000 1.181 96 V CA -0.938 61.426 62.300 0.107 0.000 1.047 96 V CB 1.812 33.730 31.823 0.159 0.000 1.068 96 V HN -0.175 nan 8.190 nan 0.000 0.441 97 K N 0.677 121.115 120.400 0.065 0.000 2.057 97 K HA 0.048 4.367 4.320 -0.001 0.000 0.207 97 K C 0.286 176.912 176.600 0.044 0.000 1.049 97 K CA 1.569 57.884 56.287 0.047 0.000 0.931 97 K CB -0.337 32.181 32.500 0.030 0.000 0.714 97 K HN 0.807 nan 8.250 nan 0.000 0.440 98 N N 0.460 119.187 118.700 0.045 0.000 2.790 98 N HA 0.164 4.903 4.740 -0.001 0.000 0.256 98 N C -2.408 173.107 175.510 0.009 0.000 1.409 98 N CA -1.128 51.933 53.050 0.019 0.000 0.799 98 N CB 1.594 40.083 38.487 0.003 0.000 1.170 98 N HN -0.151 nan 8.380 nan 0.000 0.507 99 P HA -0.169 nan 4.420 nan 0.000 0.217 99 P C 1.605 178.788 177.300 -0.195 0.000 1.148 99 P CA 1.336 64.394 63.100 -0.071 0.000 0.828 99 P CB 0.292 31.938 31.700 -0.090 0.000 0.783 100 S N -0.716 114.898 115.700 -0.143 0.000 2.469 100 S HA -0.141 4.328 4.470 -0.001 0.000 0.238 100 S C 1.602 176.122 174.600 -0.135 0.000 0.998 100 S CA 0.963 59.070 58.200 -0.155 0.000 0.957 100 S CB -0.935 62.201 63.200 -0.106 0.000 0.764 100 S HN 0.289 nan 8.310 nan 0.000 0.514 101 E N 0.718 120.861 120.200 -0.096 0.000 2.474 101 E HA 0.174 4.524 4.350 -0.001 0.000 0.194 101 E C -0.423 176.133 176.600 -0.073 0.000 1.041 101 E CA -0.162 56.194 56.400 -0.072 0.000 0.874 101 E CB 0.396 30.073 29.700 -0.038 0.000 0.914 101 E HN 0.338 nan 8.360 nan 0.000 0.498 102 V N 2.042 121.894 119.914 -0.103 0.000 2.585 102 V HA 0.087 4.206 4.120 -0.001 0.000 0.296 102 V C 1.021 177.029 176.094 -0.144 0.000 1.035 102 V CA -0.105 62.134 62.300 -0.101 0.000 1.084 102 V CB 0.819 32.549 31.823 -0.155 0.000 0.953 102 V HN 0.163 nan 8.190 nan 0.000 0.483 103 G N 3.485 112.227 108.800 -0.097 0.000 2.414 103 G HA2 0.306 4.266 3.960 -0.001 0.000 0.236 103 G HA3 0.306 4.266 3.960 -0.001 0.000 0.236 103 G C 1.079 175.898 174.900 -0.136 0.000 1.293 103 G CA 0.147 45.187 45.100 -0.099 0.000 0.869 103 G HN 1.127 nan 8.290 nan 0.000 0.556 104 A N 2.072 124.812 122.820 -0.134 0.000 1.978 104 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 104 A C 2.129 179.632 177.584 -0.136 0.000 1.170 104 A CA 2.164 54.105 52.037 -0.161 0.000 0.636 104 A CB -0.309 18.617 19.000 -0.124 0.000 0.810 104 A HN 0.733 nan 8.150 nan 0.000 0.448 105 D N -0.011 120.331 120.400 -0.096 0.000 2.117 105 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 105 D C 1.889 178.148 176.300 -0.067 0.000 0.987 105 D CA 1.447 55.401 54.000 -0.076 0.000 0.829 105 D CB -0.662 40.101 40.800 -0.061 0.000 0.961 105 D HN 0.538 nan 8.370 nan 0.000 0.460 106 R N 0.548 121.003 120.500 -0.075 0.000 2.073 106 R HA -0.023 4.317 4.340 -0.001 0.000 0.234 106 R C 2.648 178.897 176.300 -0.084 0.000 1.134 106 R CA 1.078 57.134 56.100 -0.074 0.000 0.952 106 R CB -0.619 29.634 30.300 -0.077 0.000 0.850 106 R HN 0.098 nan 8.270 nan 0.000 0.433 107 V N 1.433 121.276 119.914 -0.117 0.000 2.282 107 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 107 V C 2.529 178.658 176.094 0.059 0.000 1.057 107 V CA 2.107 64.392 62.300 -0.026 0.000 1.032 107 V CB -0.863 30.810 31.823 -0.250 0.000 0.645 107 V HN 0.453 nan 8.190 nan 0.000 0.447 108 A N 0.338 123.140 122.820 -0.030 0.000 1.883 108 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 108 A C 2.057 179.684 177.584 0.071 0.000 1.186 108 A CA 2.227 54.272 52.037 0.013 0.000 0.624 108 A CB -0.768 18.208 19.000 -0.039 0.000 0.822 108 A HN 0.605 nan 8.150 nan 0.000 0.444 109 N N 0.100 118.825 118.700 0.043 0.000 2.104 109 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 109 N C 1.679 177.269 175.510 0.133 0.000 1.024 109 N CA 1.643 54.737 53.050 0.073 0.000 0.853 109 N CB -0.673 37.831 38.487 0.027 0.000 1.008 109 N HN 0.275 nan 8.380 nan 0.000 0.424 110 V N 0.641 120.612 119.914 0.095 0.000 2.307 110 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 110 V C 2.417 178.599 176.094 0.146 0.000 1.045 110 V CA 1.043 63.398 62.300 0.091 0.000 1.024 110 V CB -0.461 31.338 31.823 -0.041 0.000 0.651 110 V HN 0.058 nan 8.190 nan 0.000 0.449 111 V N 0.452 120.466 119.914 0.166 0.000 2.287 111 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 111 V C 2.738 178.919 176.094 0.145 0.000 1.053 111 V CA 2.174 64.577 62.300 0.171 0.000 1.027 111 V CB -1.227 30.751 31.823 0.259 0.000 0.646 111 V HN 0.563 nan 8.190 nan 0.000 0.447 112 A N -0.713 122.223 122.820 0.194 0.000 1.908 112 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 112 A C 2.124 179.803 177.584 0.159 0.000 1.181 112 A CA 2.142 54.298 52.037 0.198 0.000 0.627 112 A CB -0.735 18.402 19.000 0.227 0.000 0.818 112 A HN 0.528 nan 8.150 nan 0.000 0.445 113 F N 0.493 120.517 119.950 0.124 0.000 2.102 113 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 113 F C 2.292 178.147 175.800 0.092 0.000 1.105 113 F CA 2.060 60.175 58.000 0.190 0.000 1.239 113 F CB -0.199 38.878 39.000 0.129 0.000 0.991 113 F HN 0.031 nan 8.300 nan 0.000 0.474 114 V N 0.356 120.386 119.914 0.192 0.000 2.407 114 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 114 V C 2.300 178.334 176.094 -0.100 0.000 1.055 114 V CA 2.133 64.468 62.300 0.059 0.000 1.049 114 V CB -0.683 31.170 31.823 0.051 0.000 0.662 114 V HN 0.238 nan 8.190 nan 0.000 0.455 115 K N 0.600 120.905 120.400 -0.158 0.000 2.062 115 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 115 K C 1.912 178.311 176.600 -0.334 0.000 1.051 115 K CA 1.707 57.817 56.287 -0.295 0.000 0.941 115 K CB -0.101 32.058 32.500 -0.569 0.000 0.719 115 K HN 0.573 nan 8.250 nan 0.000 0.440 116 E N -2.131 117.829 120.200 -0.401 0.000 2.372 116 E HA 0.033 4.382 4.350 -0.001 0.000 0.201 116 E C 1.339 177.486 176.600 -0.755 0.000 0.938 116 E CA 0.332 56.388 56.400 -0.573 0.000 0.944 116 E CB 0.247 29.525 29.700 -0.702 0.000 0.937 116 E HN 0.314 nan 8.360 nan 0.000 0.495 117 Y N 0.212 120.237 120.300 -0.459 0.000 2.506 117 Y HA 0.332 4.882 4.550 -0.001 0.000 0.287 117 Y C 1.196 176.788 175.900 -0.514 0.000 1.147 117 Y CA 0.291 58.026 58.100 -0.609 0.000 1.241 117 Y CB 1.390 39.203 38.460 -1.078 0.000 1.279 117 Y HN 0.033 nan 8.280 nan 0.000 0.527 118 G N -0.322 108.239 108.800 -0.398 0.000 2.341 118 G HA2 0.080 4.040 3.960 -0.001 0.000 0.293 118 G HA3 0.080 4.040 3.960 -0.001 0.000 0.293 118 G C -0.734 174.217 174.900 0.085 0.000 1.298 118 G CA -0.833 44.204 45.100 -0.106 0.000 0.868 118 G HN -0.069 nan 8.290 nan 0.000 0.540 119 K N -0.126 120.351 120.400 0.128 0.000 2.426 119 K HA 0.170 4.489 4.320 -0.001 0.000 0.193 119 K C 0.062 176.770 176.600 0.179 0.000 1.028 119 K CA 0.273 56.642 56.287 0.136 0.000 1.047 119 K CB 0.130 32.665 32.500 0.059 0.000 0.821 119 K HN 0.307 nan 8.250 nan 0.000 0.513 120 N N 0.524 119.390 118.700 0.276 0.000 2.430 120 N HA 0.369 5.109 4.740 -0.001 0.000 0.290 120 N C -0.685 174.950 175.510 0.208 0.000 1.063 120 N CA -0.243 52.907 53.050 0.166 0.000 0.883 120 N CB 2.300 40.851 38.487 0.107 0.000 1.465 120 N HN 0.154 nan 8.380 nan 0.000 0.493 121 G N 0.679 109.404 108.800 -0.124 0.000 2.356 121 G HA2 0.460 4.420 3.960 -0.001 0.000 0.294 121 G HA3 0.460 4.420 3.960 -0.001 0.000 0.294 121 G C -1.808 172.813 174.900 -0.464 0.000 1.423 121 G CA -0.646 44.247 45.100 -0.346 0.000 0.806 121 G HN 0.354 nan 8.290 nan 0.000 0.527 122 I N 0.522 120.875 120.570 -0.361 0.000 2.466 122 I HA 0.448 4.618 4.170 -0.001 0.000 0.289 122 I C -0.598 175.375 176.117 -0.241 0.000 1.026 122 I CA -0.682 60.466 61.300 -0.254 0.000 1.078 122 I CB 2.076 40.000 38.000 -0.127 0.000 1.249 122 I HN 0.250 nan 8.210 nan 0.000 0.429 123 I N 6.648 127.090 120.570 -0.213 0.000 2.339 123 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 123 I C -0.527 175.548 176.117 -0.070 0.000 0.994 123 I CA -0.619 60.599 61.300 -0.138 0.000 1.191 123 I CB 1.356 39.284 38.000 -0.120 0.000 1.343 123 I HN 0.276 nan 8.210 nan 0.000 0.458 124 I N 5.172 125.712 120.570 -0.051 0.000 2.339 124 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 124 I C -0.499 175.593 176.117 -0.041 0.000 0.994 124 I CA -0.293 60.985 61.300 -0.037 0.000 1.191 124 I CB 1.270 39.259 38.000 -0.019 0.000 1.343 124 I HN 0.513 nan 8.210 nan 0.000 0.458 125 D N 7.755 128.131 120.400 -0.041 0.000 2.462 125 D HA 0.379 5.018 4.640 -0.001 0.000 0.245 125 D C -0.718 175.556 176.300 -0.043 0.000 1.122 125 D CA -0.398 53.575 54.000 -0.044 0.000 0.864 125 D CB 1.111 41.886 40.800 -0.041 0.000 1.098 125 D HN 0.334 nan 8.370 nan 0.000 0.541 126 M N 3.276 122.861 119.600 -0.027 0.000 2.206 126 M HA 0.453 4.933 4.480 -0.001 0.000 0.353 126 M C 0.671 176.977 176.300 0.009 0.000 1.242 126 M CA -0.310 54.973 55.300 -0.028 0.000 1.179 126 M CB 1.528 34.152 32.600 0.040 0.000 1.374 126 M HN 0.415 nan 8.290 nan 0.000 0.427 127 G N 0.752 109.545 108.800 -0.012 0.000 3.291 127 G HA2 0.250 4.209 3.960 -0.001 0.000 0.173 127 G HA3 0.250 4.209 3.960 -0.001 0.000 0.173 127 G C 0.503 175.419 174.900 0.027 0.000 1.099 127 G CA -0.213 44.901 45.100 0.023 0.000 0.794 127 G HN 0.400 nan 8.290 nan 0.000 0.651 128 T N 1.137 115.706 114.554 0.026 0.000 2.684 128 T HA 0.180 4.530 4.350 -0.001 0.000 0.267 128 T C 1.180 175.887 174.700 0.011 0.000 1.036 128 T CA 1.663 63.781 62.100 0.030 0.000 1.148 128 T CB -0.349 68.521 68.868 0.004 0.000 0.863 128 T HN 0.775 nan 8.240 nan 0.000 0.436 129 A N 0.627 123.437 122.820 -0.015 0.000 2.299 129 A HA 0.640 4.959 4.320 -0.001 0.000 0.332 129 A C -0.091 177.454 177.584 -0.066 0.000 1.131 129 A CA -0.590 51.424 52.037 -0.039 0.000 0.844 129 A CB 1.018 20.000 19.000 -0.030 0.000 1.251 129 A HN 0.177 nan 8.150 nan 0.000 0.486 130 T N 1.787 116.280 114.554 -0.101 0.000 2.771 130 T HA 0.584 4.933 4.350 -0.001 0.000 0.281 130 T C 0.090 174.745 174.700 -0.074 0.000 0.982 130 T CA -0.061 61.968 62.100 -0.119 0.000 0.978 130 T CB 0.800 69.539 68.868 -0.215 0.000 0.930 130 T HN 0.893 nan 8.240 nan 0.000 0.447 131 T N 0.119 114.642 114.554 -0.051 0.000 2.888 131 T HA 0.758 5.107 4.350 -0.001 0.000 0.284 131 T C -0.415 174.272 174.700 -0.022 0.000 1.017 131 T CA -0.782 61.303 62.100 -0.025 0.000 1.022 131 T CB 1.286 70.150 68.868 -0.007 0.000 1.013 131 T HN 0.261 nan 8.240 nan 0.000 0.465 132 V N 2.235 122.143 119.914 -0.009 0.000 2.495 132 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 132 V C -0.863 175.240 176.094 0.015 0.000 1.031 132 V CA -0.763 61.529 62.300 -0.013 0.000 0.871 132 V CB 1.699 33.508 31.823 -0.022 0.000 0.988 132 V HN 0.962 nan 8.190 nan 0.000 0.432 133 D N 3.457 123.865 120.400 0.014 0.000 2.649 133 D HA 0.516 5.156 4.640 -0.001 0.000 0.249 133 D C -1.066 175.217 176.300 -0.029 0.000 1.112 133 D CA -0.354 53.711 54.000 0.107 0.000 0.850 133 D CB 2.927 43.846 40.800 0.199 0.000 1.399 133 D HN 0.371 nan 8.370 nan 0.000 0.503 134 L N 2.395 123.554 121.223 -0.108 0.000 2.313 134 L HA 0.511 4.850 4.340 -0.001 0.000 0.283 134 L C -1.380 175.349 176.870 -0.234 0.000 1.013 134 L CA -0.561 54.131 54.840 -0.246 0.000 0.816 134 L CB 1.708 43.555 42.059 -0.354 0.000 1.236 134 L HN 0.124 nan 8.230 nan 0.000 0.419 135 V N 5.770 125.538 119.914 -0.244 0.000 2.444 135 V HA 0.607 4.727 4.120 -0.001 0.000 0.294 135 V C -0.693 175.293 176.094 -0.179 0.000 1.022 135 V CA -0.636 61.559 62.300 -0.175 0.000 0.850 135 V CB 1.840 33.576 31.823 -0.145 0.000 0.992 135 V HN 0.521 nan 8.190 nan 0.000 0.426 136 V N 4.200 124.018 119.914 -0.160 0.000 2.483 136 V HA 0.478 4.598 4.120 -0.001 0.000 0.297 136 V C 0.513 176.582 176.094 -0.041 0.000 1.027 136 V CA -0.718 61.518 62.300 -0.106 0.000 0.855 136 V CB 1.433 33.162 31.823 -0.157 0.000 0.995 136 V HN 0.987 nan 8.190 nan 0.000 0.424 137 N N 3.779 122.480 118.700 0.000 0.000 2.721 137 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 137 N C 1.059 176.563 175.510 -0.011 0.000 1.072 137 N CA 1.903 54.957 53.050 0.008 0.000 0.710 137 N CB -0.972 37.523 38.487 0.013 0.000 0.993 137 N HN 1.753 nan 8.380 nan 0.000 0.547 138 G N -2.688 106.103 108.800 -0.014 0.000 2.162 138 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 138 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 138 G C -0.025 174.808 174.900 -0.110 0.000 0.976 138 G CA 0.493 45.567 45.100 -0.044 0.000 0.655 138 G HN 0.721 nan 8.290 nan 0.000 0.533 139 S N -0.316 115.321 115.700 -0.104 0.000 2.451 139 S HA 0.542 5.012 4.470 -0.001 0.000 0.301 139 S C -0.434 174.090 174.600 -0.127 0.000 1.116 139 S CA -0.603 57.517 58.200 -0.135 0.000 1.093 139 S CB 1.367 64.518 63.200 -0.082 0.000 1.017 139 S HN 0.514 nan 8.310 nan 0.000 0.482 140 Y N 3.125 123.230 120.300 -0.325 0.000 2.496 140 Y HA 0.175 4.725 4.550 -0.001 0.000 0.334 140 Y C 1.075 176.920 175.900 -0.092 0.000 1.080 140 Y CA -0.078 57.889 58.100 -0.222 0.000 1.355 140 Y CB 0.504 38.824 38.460 -0.234 0.000 1.193 140 Y HN 0.646 nan 8.280 nan 0.000 0.523 141 E N 4.015 123.843 120.200 -0.619 0.000 2.460 141 E HA 0.280 4.629 4.350 -0.001 0.000 0.200 141 E C 0.997 177.239 176.600 -0.598 0.000 1.011 141 E CA 0.700 56.808 56.400 -0.487 0.000 0.912 141 E CB 0.435 29.890 29.700 -0.407 0.000 0.953 141 E HN 0.978 nan 8.360 nan 0.000 0.494 142 G N -0.397 107.714 108.800 -1.148 0.000 2.342 142 G HA2 0.219 4.178 3.960 -0.001 0.000 0.220 142 G HA3 0.219 4.178 3.960 -0.001 0.000 0.220 142 G C 0.112 174.774 174.900 -0.397 0.000 1.243 142 G CA -0.180 44.502 45.100 -0.696 0.000 1.083 142 G HN 0.527 nan 8.290 nan 0.000 0.500 143 G N -1.694 107.022 108.800 -0.139 0.000 2.441 143 G HA2 0.849 4.809 3.960 -0.001 0.000 0.225 143 G HA3 0.849 4.809 3.960 -0.001 0.000 0.225 143 G C -0.639 174.251 174.900 -0.018 0.000 1.200 143 G CA 1.303 46.370 45.100 -0.056 0.000 0.947 143 G HN 2.526 nan 8.290 nan 0.000 0.484 144 A N -0.905 121.914 122.820 -0.001 0.000 2.539 144 A HA 0.865 5.185 4.320 -0.001 0.000 0.296 144 A C -1.392 176.192 177.584 -0.000 0.000 1.073 144 A CA -0.543 51.493 52.037 -0.002 0.000 0.700 144 A CB 1.412 20.407 19.000 -0.009 0.000 1.296 144 A HN 0.938 nan 8.150 nan 0.000 0.405 145 I N 1.899 122.466 120.570 -0.005 0.000 2.466 145 I HA 0.418 4.588 4.170 -0.001 0.000 0.289 145 I C -0.956 175.148 176.117 -0.023 0.000 1.026 145 I CA -0.381 60.911 61.300 -0.013 0.000 1.078 145 I CB 1.686 39.683 38.000 -0.006 0.000 1.249 145 I HN 0.431 nan 8.210 nan 0.000 0.429 146 L N 6.458 127.657 121.223 -0.041 0.000 2.341 146 L HA 0.623 4.963 4.340 -0.001 0.000 0.267 146 L C -2.543 174.291 176.870 -0.061 0.000 1.009 146 L CA -2.010 52.799 54.840 -0.051 0.000 0.819 146 L CB 1.853 43.865 42.059 -0.079 0.000 1.323 146 L HN 0.184 nan 8.230 nan 0.000 0.425 147 P HA 0.105 nan 4.420 nan 0.000 0.268 147 P C 0.085 177.328 177.300 -0.095 0.000 1.205 147 P CA -0.043 63.032 63.100 -0.042 0.000 0.771 147 P CB 0.596 32.288 31.700 -0.015 0.000 0.858 148 G N 1.129 109.883 108.800 -0.077 0.000 2.634 148 G HA2 0.114 4.074 3.960 -0.001 0.000 0.255 148 G HA3 0.114 4.074 3.960 -0.001 0.000 0.255 148 G C 0.441 175.299 174.900 -0.071 0.000 1.205 148 G CA -0.509 44.505 45.100 -0.144 0.000 0.884 148 G HN 0.362 nan 8.290 nan 0.000 0.549 149 F N -0.552 119.449 119.950 0.084 0.000 2.095 149 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 149 F C 2.201 178.063 175.800 0.103 0.000 1.104 149 F CA 1.577 59.626 58.000 0.081 0.000 1.232 149 F CB -0.343 38.708 39.000 0.084 0.000 0.987 149 F HN 0.437 nan 8.300 nan 0.000 0.475 150 F N 0.455 120.550 119.950 0.242 0.000 2.146 150 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 150 F C 2.506 178.395 175.800 0.149 0.000 1.096 150 F CA 1.420 59.519 58.000 0.164 0.000 1.275 150 F CB -0.446 38.623 39.000 0.116 0.000 1.008 150 F HN -0.072 nan 8.300 nan 0.000 0.480 151 M N -0.303 119.395 119.600 0.163 0.000 2.106 151 M HA -0.310 4.169 4.480 -0.001 0.000 0.259 151 M C 2.115 178.426 176.300 0.018 0.000 1.068 151 M CA 2.028 57.377 55.300 0.081 0.000 1.100 151 M CB -0.197 32.453 32.600 0.083 0.000 1.351 151 M HN 0.290 nan 8.290 nan 0.000 0.404 152 M N -0.416 119.197 119.600 0.022 0.000 2.077 152 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 152 M C 2.162 178.453 176.300 -0.015 0.000 1.070 152 M CA 2.008 57.321 55.300 0.021 0.000 1.125 152 M CB -0.648 31.986 32.600 0.058 0.000 1.339 152 M HN 0.455 nan 8.290 nan 0.000 0.409 153 V N -2.399 117.478 119.914 -0.063 0.000 2.427 153 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 153 V C 2.084 178.096 176.094 -0.137 0.000 1.051 153 V CA 2.380 64.624 62.300 -0.094 0.000 1.048 153 V CB -1.490 30.272 31.823 -0.102 0.000 0.666 153 V HN 0.488 nan 8.190 nan 0.000 0.456 154 H N 2.230 121.053 119.070 -0.412 0.000 2.389 154 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 154 H C 2.452 177.762 175.328 -0.030 0.000 1.081 154 H CA 2.106 57.993 56.048 -0.268 0.000 1.345 154 H CB -0.249 29.241 29.762 -0.452 0.000 1.393 154 H HN 0.676 nan 8.280 nan 0.000 0.520 155 S N -0.215 115.473 115.700 -0.020 0.000 2.382 155 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 155 S C 2.199 176.761 174.600 -0.063 0.000 1.027 155 S CA 1.315 59.493 58.200 -0.037 0.000 0.991 155 S CB -0.613 62.595 63.200 0.015 0.000 0.823 155 S HN 0.466 nan 8.310 nan 0.000 0.469 156 L N -0.454 120.754 121.223 -0.024 0.000 2.109 156 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 156 L C 2.491 179.375 176.870 0.023 0.000 1.086 156 L CA 1.336 56.177 54.840 0.001 0.000 0.760 156 L CB -0.522 41.552 42.059 0.025 0.000 0.910 156 L HN 0.320 nan 8.230 nan 0.000 0.437 157 F N 0.933 120.792 119.950 -0.153 0.000 2.060 157 F HA -0.157 4.370 4.527 0.001 0.000 0.295 157 F C 2.641 178.336 175.800 -0.174 0.000 1.120 157 F CA 1.482 59.389 58.000 -0.155 0.000 1.205 157 F CB -0.301 38.588 39.000 -0.184 0.000 0.986 157 F HN -0.129 nan 8.300 nan 0.000 0.470 158 R N 0.322 120.508 120.500 -0.523 0.000 2.189 158 R HA 0.026 4.366 4.340 -0.001 0.000 0.223 158 R C 2.157 178.260 176.300 -0.328 0.000 1.092 158 R CA 1.002 56.751 56.100 -0.584 0.000 0.989 158 R CB -1.551 28.453 30.300 -0.492 0.000 0.876 158 R HN 0.473 nan 8.270 nan 0.000 0.457 159 G N 0.491 109.164 108.800 -0.212 0.000 3.088 159 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.217 159 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.217 159 G C 0.192 175.034 174.900 -0.097 0.000 1.159 159 G CA 0.371 45.396 45.100 -0.125 0.000 0.760 159 G HN 0.353 nan 8.290 nan 0.000 0.550 160 T N -4.449 110.038 114.554 -0.113 0.000 2.896 160 T HA 0.652 5.002 4.350 -0.001 0.000 0.297 160 T C 1.038 175.687 174.700 -0.084 0.000 1.108 160 T CA 0.208 62.265 62.100 -0.071 0.000 1.004 160 T CB 1.855 70.704 68.868 -0.032 0.000 1.159 160 T HN 0.111 nan 8.240 nan 0.000 0.499 161 A N 1.133 123.921 122.820 -0.054 0.000 1.897 161 A HA 0.148 4.468 4.320 -0.001 0.000 0.215 161 A C 2.040 179.613 177.584 -0.018 0.000 1.181 161 A CA 0.881 52.889 52.037 -0.047 0.000 0.620 161 A CB -0.521 18.461 19.000 -0.031 0.000 0.821 161 A HN 0.852 nan 8.150 nan 0.000 0.443 162 K N -0.849 119.551 120.400 0.001 0.000 2.352 162 K HA 0.311 4.631 4.320 -0.001 0.000 0.194 162 K C -0.269 176.362 176.600 0.052 0.000 1.038 162 K CA -0.137 56.163 56.287 0.023 0.000 1.023 162 K CB 0.134 32.644 32.500 0.016 0.000 0.840 162 K HN 0.349 nan 8.250 nan 0.000 0.519 163 L N 3.839 125.100 121.223 0.064 0.000 2.349 163 L HA 0.247 4.587 4.340 -0.001 0.000 0.275 163 L C -2.033 174.960 176.870 0.204 0.000 1.115 163 L CA -2.018 52.881 54.840 0.097 0.000 0.820 163 L CB 0.379 42.485 42.059 0.078 0.000 1.135 163 L HN -0.056 nan 8.230 nan 0.000 0.445 164 P HA 0.140 nan 4.420 nan 0.000 0.278 164 P C -0.918 176.357 177.300 -0.042 0.000 1.266 164 P CA -0.768 62.389 63.100 0.095 0.000 0.807 164 P CB 1.412 33.116 31.700 0.006 0.000 1.094 165 L N 1.435 122.378 121.223 -0.466 0.000 2.315 165 L HA 0.198 4.538 4.340 -0.001 0.000 0.283 165 L C -0.536 176.214 176.870 -0.201 0.000 1.089 165 L CA -0.148 54.405 54.840 -0.477 0.000 0.833 165 L CB -0.019 41.528 42.059 -0.853 0.000 1.170 165 L HN 0.029 nan 8.230 nan 0.000 0.442 166 V N 4.794 124.651 119.914 -0.094 0.000 2.617 166 V HA 0.316 4.435 4.120 -0.001 0.000 0.298 166 V C 0.347 176.445 176.094 0.007 0.000 1.048 166 V CA -0.883 61.399 62.300 -0.030 0.000 0.964 166 V CB 1.597 33.420 31.823 0.001 0.000 1.004 166 V HN 0.699 nan 8.190 nan 0.000 0.466 167 E N 1.641 121.854 120.200 0.022 0.000 2.384 167 E HA 0.164 4.514 4.350 -0.001 0.000 0.266 167 E C -0.716 175.905 176.600 0.036 0.000 1.012 167 E CA -0.252 56.176 56.400 0.046 0.000 0.901 167 E CB 1.195 30.912 29.700 0.029 0.000 0.967 167 E HN 0.485 nan 8.360 nan 0.000 0.435 168 V N 5.298 125.243 119.914 0.051 0.000 2.381 168 V HA 0.101 4.220 4.120 -0.001 0.000 0.257 168 V C 0.164 176.205 176.094 -0.087 0.000 1.057 168 V CA 0.444 62.735 62.300 -0.015 0.000 1.013 168 V CB -0.254 31.581 31.823 0.019 0.000 1.069 168 V HN 0.528 nan 8.190 nan 0.000 0.484 169 K N 6.720 127.058 120.400 -0.103 0.000 2.550 169 K HA 0.486 4.806 4.320 -0.001 0.000 0.252 169 K C -3.048 173.471 176.600 -0.135 0.000 0.943 169 K CA -1.788 54.433 56.287 -0.109 0.000 0.806 169 K CB 2.963 35.436 32.500 -0.045 0.000 1.289 169 K HN 0.255 nan 8.250 nan 0.000 0.435 170 P HA 0.036 nan 4.420 nan 0.000 0.269 170 P C -1.205 175.954 177.300 -0.234 0.000 1.215 170 P CA -0.260 62.714 63.100 -0.209 0.000 0.780 170 P CB 0.780 32.358 31.700 -0.203 0.000 0.898 171 A N 2.255 124.849 122.820 -0.377 0.000 2.362 171 A HA 0.282 4.602 4.320 -0.001 0.000 0.276 171 A C 0.365 177.507 177.584 -0.737 0.000 1.153 171 A CA -0.331 51.196 52.037 -0.851 0.000 0.813 171 A CB -0.184 18.099 19.000 -1.194 0.000 1.081 171 A HN 0.615 nan 8.150 nan 0.000 0.507 172 D N 1.721 121.749 120.400 -0.620 0.000 3.163 172 D HA 0.407 5.047 4.640 -0.001 0.000 0.284 172 D C -0.648 175.604 176.300 -0.080 0.000 1.368 172 D CA -0.164 53.688 54.000 -0.245 0.000 0.895 172 D CB -0.798 39.971 40.800 -0.051 0.000 1.061 172 D HN 0.300 nan 8.370 nan 0.000 0.496 173 F N -3.845 116.111 119.950 0.011 0.000 2.719 173 F HA 0.403 4.930 4.527 -0.001 0.000 0.309 173 F C 0.006 175.825 175.800 0.032 0.000 1.138 173 F CA -1.374 56.636 58.000 0.017 0.000 0.943 173 F CB 0.643 39.650 39.000 0.012 0.000 1.304 173 F HN -0.290 nan 8.300 nan 0.000 0.445 174 V N 0.517 120.592 119.914 0.269 0.000 2.992 174 V HA 0.155 4.274 4.120 -0.001 0.000 0.250 174 V C 0.252 176.476 176.094 0.216 0.000 1.090 174 V CA 0.945 63.350 62.300 0.174 0.000 1.101 174 V CB 0.576 32.467 31.823 0.114 0.000 0.743 174 V HN 0.722 nan 8.190 nan 0.000 0.468 175 V N -2.210 117.872 119.914 0.280 0.000 2.841 175 V HA 0.928 5.048 4.120 -0.001 0.000 0.310 175 V C -0.006 176.201 176.094 0.188 0.000 1.090 175 V CA -0.529 61.899 62.300 0.213 0.000 0.930 175 V CB 1.111 32.992 31.823 0.096 0.000 1.014 175 V HN 0.130 nan 8.190 nan 0.000 0.425 176 G N 2.234 111.120 108.800 0.143 0.000 2.432 176 G HA2 0.480 4.440 3.960 -0.001 0.000 0.257 176 G HA3 0.480 4.440 3.960 -0.001 0.000 0.257 176 G C 0.321 175.125 174.900 -0.160 0.000 1.238 176 G CA -0.535 44.500 45.100 -0.109 0.000 0.838 176 G HN 0.772 nan 8.290 nan 0.000 0.547 177 K N 0.565 120.796 120.400 -0.283 0.000 2.358 177 K HA 0.152 4.472 4.320 -0.001 0.000 0.200 177 K C -0.117 176.407 176.600 -0.126 0.000 1.030 177 K CA 0.170 56.353 56.287 -0.174 0.000 1.097 177 K CB 0.834 33.220 32.500 -0.189 0.000 0.862 177 K HN 0.816 nan 8.250 nan 0.000 0.534 178 D N -2.514 117.811 120.400 -0.126 0.000 2.626 178 D HA 0.129 4.768 4.640 -0.001 0.000 0.278 178 D C 0.718 176.994 176.300 -0.040 0.000 1.211 178 D CA -0.574 53.384 54.000 -0.070 0.000 0.903 178 D CB 0.329 41.090 40.800 -0.065 0.000 1.408 178 D HN -0.283 nan 8.370 nan 0.000 0.454 179 T N -0.331 114.214 114.554 -0.015 0.000 2.684 179 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 179 T C 1.355 176.066 174.700 0.020 0.000 1.036 179 T CA 1.720 63.824 62.100 0.007 0.000 1.148 179 T CB -0.282 68.593 68.868 0.012 0.000 0.863 179 T HN 0.469 nan 8.240 nan 0.000 0.436 180 E N 0.991 121.199 120.200 0.013 0.000 2.085 180 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 180 E C 2.356 178.999 176.600 0.071 0.000 0.994 180 E CA 1.124 57.542 56.400 0.031 0.000 0.801 180 E CB -0.177 29.534 29.700 0.018 0.000 0.743 180 E HN 0.632 nan 8.360 nan 0.000 0.453 181 E N 0.613 120.842 120.200 0.048 0.000 2.077 181 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 181 E C 1.918 178.659 176.600 0.236 0.000 0.989 181 E CA 0.819 57.301 56.400 0.136 0.000 0.800 181 E CB -0.094 29.427 29.700 -0.300 0.000 0.746 181 E HN 0.156 nan 8.360 nan 0.000 0.452 182 N N 0.688 119.454 118.700 0.110 0.000 2.104 182 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 182 N C 1.748 177.334 175.510 0.127 0.000 1.024 182 N CA 1.046 54.169 53.050 0.122 0.000 0.853 182 N CB -0.064 38.462 38.487 0.064 0.000 1.008 182 N HN 0.127 nan 8.380 nan 0.000 0.424 183 I N 0.209 120.840 120.570 0.100 0.000 2.286 183 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 183 I C 2.124 178.296 176.117 0.093 0.000 1.104 183 I CA 0.838 62.188 61.300 0.084 0.000 1.397 183 I CB -0.112 37.923 38.000 0.059 0.000 1.072 183 I HN 0.099 nan 8.210 nan 0.000 0.417 184 R N 0.280 120.847 120.500 0.113 0.000 2.081 184 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 184 R C 2.280 178.609 176.300 0.049 0.000 1.131 184 R CA 1.337 57.484 56.100 0.079 0.000 0.960 184 R CB -0.535 29.831 30.300 0.109 0.000 0.856 184 R HN 0.209 nan 8.270 nan 0.000 0.436 185 L N 0.350 121.635 121.223 0.104 0.000 2.017 185 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 185 L C 2.109 179.034 176.870 0.091 0.000 1.073 185 L CA 2.238 57.114 54.840 0.060 0.000 0.745 185 L CB -1.001 41.162 42.059 0.174 0.000 0.894 185 L HN 0.201 nan 8.230 nan 0.000 0.432 186 G N -1.435 107.430 108.800 0.109 0.000 2.402 186 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.216 186 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.216 186 G C 1.440 176.407 174.900 0.112 0.000 1.162 186 G CA 0.998 46.163 45.100 0.107 0.000 0.777 186 G HN 0.332 nan 8.290 nan 0.000 0.539 187 V N 0.101 120.080 119.914 0.109 0.000 2.331 187 V HA -0.066 4.054 4.120 -0.001 0.000 0.242 187 V C 2.885 179.110 176.094 0.218 0.000 1.034 187 V CA 1.289 63.678 62.300 0.148 0.000 1.027 187 V CB -0.019 31.889 31.823 0.141 0.000 0.667 187 V HN 0.227 nan 8.190 nan 0.000 0.457 188 V N 0.575 120.564 119.914 0.125 0.000 2.256 188 V HA -0.159 3.960 4.120 -0.001 0.000 0.240 188 V C 2.119 178.243 176.094 0.051 0.000 1.036 188 V CA 2.081 64.415 62.300 0.057 0.000 1.008 188 V CB -0.948 30.762 31.823 -0.189 0.000 0.648 188 V HN 0.536 nan 8.190 nan 0.000 0.453 189 N N 0.867 119.534 118.700 -0.055 0.000 2.149 189 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 189 N C 1.881 177.347 175.510 -0.072 0.000 1.019 189 N CA 1.539 54.494 53.050 -0.159 0.000 0.857 189 N CB -0.341 38.053 38.487 -0.156 0.000 0.997 189 N HN 0.557 nan 8.380 nan 0.000 0.426 190 G N 0.762 109.637 108.800 0.125 0.000 2.418 190 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 190 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 190 G C 1.737 176.744 174.900 0.179 0.000 1.158 190 G CA 0.674 45.912 45.100 0.231 0.000 0.771 190 G HN 0.216 nan 8.290 nan 0.000 0.545 191 S N -0.120 115.673 115.700 0.156 0.000 2.383 191 S HA -0.086 4.384 4.470 -0.001 0.000 0.227 191 S C 2.536 177.192 174.600 0.093 0.000 1.026 191 S CA 1.015 59.282 58.200 0.111 0.000 0.981 191 S CB -0.195 63.055 63.200 0.084 0.000 0.818 191 S HN 0.187 nan 8.310 nan 0.000 0.472 192 V N 0.756 120.726 119.914 0.092 0.000 2.287 192 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 192 V C 1.847 177.938 176.094 -0.006 0.000 1.053 192 V CA 1.805 64.105 62.300 0.000 0.000 1.027 192 V CB -0.913 30.841 31.823 -0.115 0.000 0.646 192 V HN 0.557 nan 8.190 nan 0.000 0.447 193 Y N 0.270 120.600 120.300 0.050 0.000 2.224 193 Y HA -0.219 4.331 4.550 -0.001 0.000 0.289 193 Y C 2.558 178.474 175.900 0.026 0.000 1.146 193 Y CA 1.037 59.157 58.100 0.032 0.000 1.182 193 Y CB -0.526 37.950 38.460 0.026 0.000 0.983 193 Y HN 0.234 nan 8.280 nan 0.000 0.524 194 A N 0.398 123.329 122.820 0.185 0.000 1.883 194 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 194 A C 2.185 179.810 177.584 0.069 0.000 1.186 194 A CA 1.777 53.874 52.037 0.101 0.000 0.624 194 A CB -1.105 17.934 19.000 0.064 0.000 0.822 194 A HN 0.481 nan 8.150 nan 0.000 0.444 195 L N -0.676 120.580 121.223 0.056 0.000 2.056 195 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 195 L C 2.628 179.527 176.870 0.048 0.000 1.078 195 L CA 1.251 56.111 54.840 0.034 0.000 0.749 195 L CB -0.532 41.539 42.059 0.021 0.000 0.901 195 L HN 0.359 nan 8.230 nan 0.000 0.433 196 E N 0.159 120.402 120.200 0.072 0.000 2.153 196 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 196 E C 2.173 178.817 176.600 0.073 0.000 0.988 196 E CA 1.270 57.717 56.400 0.078 0.000 0.811 196 E CB -0.295 29.468 29.700 0.105 0.000 0.746 196 E HN 0.543 nan 8.360 nan 0.000 0.466 197 G N 1.247 110.094 108.800 0.079 0.000 2.394 197 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 197 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 197 G C 1.757 176.681 174.900 0.040 0.000 1.165 197 G CA 0.351 45.485 45.100 0.056 0.000 0.784 197 G HN 0.166 nan 8.290 nan 0.000 0.535 198 I N 0.452 121.043 120.570 0.036 0.000 2.226 198 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 198 I C 2.631 178.764 176.117 0.026 0.000 1.100 198 I CA 0.804 62.119 61.300 0.025 0.000 1.374 198 I CB -0.170 37.839 38.000 0.015 0.000 1.057 198 I HN 0.130 nan 8.210 nan 0.000 0.413 199 I N 0.630 121.216 120.570 0.027 0.000 2.226 199 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 199 I C 2.670 178.808 176.117 0.036 0.000 1.100 199 I CA 1.633 62.948 61.300 0.025 0.000 1.374 199 I CB -0.818 37.198 38.000 0.026 0.000 1.057 199 I HN 0.260 nan 8.210 nan 0.000 0.413 200 G N 0.492 109.315 108.800 0.038 0.000 2.440 200 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 200 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 200 G C 1.735 176.657 174.900 0.036 0.000 1.154 200 G CA 0.857 45.979 45.100 0.037 0.000 0.767 200 G HN 0.194 nan 8.290 nan 0.000 0.552 201 R N 0.440 120.961 120.500 0.035 0.000 2.092 201 R HA 0.135 4.474 4.340 -0.001 0.000 0.231 201 R C 2.491 178.825 176.300 0.057 0.000 1.119 201 R CA 0.923 57.043 56.100 0.033 0.000 0.970 201 R CB -0.606 29.711 30.300 0.027 0.000 0.864 201 R HN 0.449 nan 8.270 nan 0.000 0.440 202 I N 0.470 121.087 120.570 0.078 0.000 2.163 202 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 202 I C 2.016 178.239 176.117 0.178 0.000 1.085 202 I CA 1.609 63.001 61.300 0.153 0.000 1.347 202 I CB -0.203 37.848 38.000 0.084 0.000 1.044 202 I HN 0.170 nan 8.210 nan 0.000 0.408 203 K N 0.414 120.873 120.400 0.098 0.000 2.211 203 K HA -0.168 4.152 4.320 -0.001 0.000 0.203 203 K C 1.921 178.553 176.600 0.054 0.000 1.050 203 K CA 1.121 57.458 56.287 0.083 0.000 0.945 203 K CB -0.091 32.441 32.500 0.053 0.000 0.732 203 K HN 0.396 nan 8.250 nan 0.000 0.451 204 E N 0.306 120.525 120.200 0.032 0.000 2.077 204 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 204 E C 1.961 178.535 176.600 -0.044 0.000 0.989 204 E CA 1.248 57.647 56.400 -0.002 0.000 0.800 204 E CB 0.085 29.781 29.700 -0.006 0.000 0.746 204 E HN 0.047 nan 8.360 nan 0.000 0.452 205 V N -0.259 119.610 119.914 -0.074 0.000 2.407 205 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 205 V C 1.283 177.159 176.094 -0.363 0.000 1.041 205 V CA 1.506 63.642 62.300 -0.274 0.000 1.040 205 V CB -0.285 31.289 31.823 -0.415 0.000 0.671 205 V HN 0.273 nan 8.190 nan 0.000 0.455 206 Y N 0.020 120.310 120.300 -0.017 0.000 2.467 206 Y HA 0.556 5.105 4.550 -0.001 0.000 0.250 206 Y C 1.318 177.213 175.900 -0.009 0.000 1.155 206 Y CA 0.385 58.475 58.100 -0.017 0.000 1.249 206 Y CB 0.468 38.912 38.460 -0.026 0.000 1.146 206 Y HN 0.340 nan 8.280 nan 0.000 0.524 207 G N 0.759 109.619 108.800 0.101 0.000 2.728 207 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.294 207 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.294 207 G C -0.910 174.031 174.900 0.069 0.000 1.342 207 G CA -0.419 44.722 45.100 0.068 0.000 0.866 207 G HN 0.185 nan 8.290 nan 0.000 0.534 208 D N 0.701 121.132 120.400 0.051 0.000 2.671 208 D HA 0.357 4.997 4.640 -0.001 0.000 0.228 208 D C 1.327 177.655 176.300 0.047 0.000 1.102 208 D CA -0.088 53.938 54.000 0.044 0.000 1.044 208 D CB -0.834 39.986 40.800 0.034 0.000 1.113 208 D HN 0.565 nan 8.370 nan 0.000 0.480 209 L N 2.250 123.502 121.223 0.048 0.000 2.461 209 L HA 0.269 4.608 4.340 -0.001 0.000 0.272 209 L C -1.567 175.331 176.870 0.048 0.000 1.197 209 L CA -1.634 53.233 54.840 0.045 0.000 0.836 209 L CB 0.015 42.080 42.059 0.011 0.000 1.105 209 L HN 0.170 nan 8.230 nan 0.000 0.477 210 P HA 0.072 nan 4.420 nan 0.000 0.269 210 P C -0.801 176.537 177.300 0.063 0.000 1.209 210 P CA -0.163 62.993 63.100 0.094 0.000 0.776 210 P CB 1.019 32.816 31.700 0.162 0.000 0.876 211 V N 3.734 123.684 119.914 0.060 0.000 2.417 211 V HA 0.261 4.380 4.120 -0.001 0.000 0.291 211 V C 0.315 176.453 176.094 0.073 0.000 1.024 211 V CA -0.737 61.589 62.300 0.043 0.000 0.861 211 V CB 1.963 33.824 31.823 0.064 0.000 0.985 211 V HN 0.377 nan 8.190 nan 0.000 0.436 212 V N 7.195 127.123 119.914 0.023 0.000 2.459 212 V HA 0.657 4.777 4.120 -0.001 0.000 0.295 212 V C -0.780 175.298 176.094 -0.027 0.000 1.029 212 V CA -0.576 61.725 62.300 0.001 0.000 0.874 212 V CB 1.685 33.494 31.823 -0.024 0.000 0.985 212 V HN 0.737 nan 8.190 nan 0.000 0.438 213 L N 6.487 127.679 121.223 -0.053 0.000 2.317 213 L HA 0.872 5.212 4.340 -0.001 0.000 0.281 213 L C -0.091 176.646 176.870 -0.221 0.000 1.024 213 L CA 0.875 55.661 54.840 -0.090 0.000 0.810 213 L CB 1.850 43.855 42.059 -0.090 0.000 1.240 213 L HN 0.900 nan 8.230 nan 0.000 0.427 214 T N 2.506 116.950 114.554 -0.184 0.000 2.754 214 T HA 0.844 5.194 4.350 -0.001 0.000 0.296 214 T C -0.753 173.866 174.700 -0.134 0.000 1.205 214 T CA -0.043 61.901 62.100 -0.260 0.000 1.009 214 T CB 1.107 69.856 68.868 -0.199 0.000 1.368 214 T HN 1.447 nan 8.240 nan 0.000 0.509 215 G N -0.627 108.098 108.800 -0.126 0.000 2.587 215 G HA2 0.272 4.231 3.960 -0.001 0.000 0.686 215 G HA3 0.272 4.231 3.960 -0.001 0.000 0.686 215 G C 0.729 175.625 174.900 -0.007 0.000 1.236 215 G CA 0.049 45.119 45.100 -0.049 0.000 0.820 215 G HN 1.342 nan 8.290 nan 0.000 0.645 216 G N -0.959 107.849 108.800 0.014 0.000 2.470 216 G HA2 0.056 4.015 3.960 -0.001 0.000 0.220 216 G HA3 0.056 4.015 3.960 -0.001 0.000 0.220 216 G C 1.211 176.156 174.900 0.075 0.000 1.121 216 G CA 1.576 46.693 45.100 0.028 0.000 0.766 216 G HN 0.766 nan 8.290 nan 0.000 0.553 217 Q N 0.177 120.054 119.800 0.128 0.000 2.219 217 Q HA 0.110 4.450 4.340 -0.001 0.000 0.209 217 Q C 2.312 178.469 176.000 0.261 0.000 0.854 217 Q CA 0.381 56.315 55.803 0.218 0.000 0.960 217 Q CB 0.695 29.649 28.738 0.361 0.000 1.116 217 Q HN 0.563 nan 8.270 nan 0.000 0.500 218 S N 0.312 116.133 115.700 0.202 0.000 2.414 218 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 218 S C 1.843 176.576 174.600 0.222 0.000 1.022 218 S CA 0.614 58.955 58.200 0.235 0.000 0.958 218 S CB 0.019 63.345 63.200 0.210 0.000 0.797 218 S HN 0.179 nan 8.310 nan 0.000 0.493 219 K N 1.772 122.295 120.400 0.205 0.000 2.147 219 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 219 K C 2.137 178.713 176.600 -0.039 0.000 1.049 219 K CA 1.550 57.880 56.287 0.073 0.000 0.936 219 K CB -0.590 31.963 32.500 0.088 0.000 0.722 219 K HN 0.743 nan 8.250 nan 0.000 0.446 220 I N -1.487 119.064 120.570 -0.031 0.000 2.454 220 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 220 I C 1.392 177.427 176.117 -0.137 0.000 1.156 220 I CA 1.188 62.423 61.300 -0.108 0.000 1.433 220 I CB -0.252 37.642 38.000 -0.176 0.000 1.082 220 I HN -0.043 nan 8.210 nan 0.000 0.432 221 V N -2.513 117.346 119.914 -0.091 0.000 3.253 221 V HA 0.237 4.356 4.120 -0.001 0.000 0.320 221 V C 1.969 178.044 176.094 -0.033 0.000 1.442 221 V CA -0.163 62.094 62.300 -0.072 0.000 1.097 221 V CB -0.228 31.582 31.823 -0.021 0.000 1.008 221 V HN 0.313 nan 8.190 nan 0.000 0.463 222 K N 1.281 121.636 120.400 -0.075 0.000 2.089 222 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 222 K C 1.309 177.912 176.600 0.005 0.000 1.048 222 K CA 2.413 58.618 56.287 -0.137 0.000 0.926 222 K CB -0.093 32.173 32.500 -0.390 0.000 0.714 222 K HN 0.547 nan 8.250 nan 0.000 0.448 223 D N -0.338 120.043 120.400 -0.033 0.000 2.328 223 D HA 0.016 4.655 4.640 -0.001 0.000 0.226 223 D C 1.163 177.456 176.300 -0.012 0.000 1.066 223 D CA 0.550 54.545 54.000 -0.009 0.000 0.861 223 D CB 0.326 41.097 40.800 -0.049 0.000 0.912 223 D HN 0.401 nan 8.370 nan 0.000 0.521 224 M N -0.415 119.178 119.600 -0.011 0.000 2.379 224 M HA 0.218 4.698 4.480 -0.001 0.000 0.265 224 M C 0.494 176.792 176.300 -0.005 0.000 1.095 224 M CA 0.312 55.590 55.300 -0.038 0.000 1.075 224 M CB 1.532 34.081 32.600 -0.086 0.000 1.443 224 M HN -0.203 nan 8.290 nan 0.000 0.519 225 I N 1.240 121.848 120.570 0.064 0.000 2.378 225 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 225 I C -0.065 176.165 176.117 0.188 0.000 0.992 225 I CA -1.013 60.348 61.300 0.101 0.000 1.154 225 I CB 1.594 39.657 38.000 0.104 0.000 1.315 225 I HN -0.054 nan 8.210 nan 0.000 0.448 226 K N 7.618 128.080 120.400 0.104 0.000 2.436 226 K HA 0.073 4.392 4.320 -0.001 0.000 0.282 226 K C -0.520 176.155 176.600 0.125 0.000 1.044 226 K CA 0.470 56.791 56.287 0.057 0.000 1.028 226 K CB 0.187 32.702 32.500 0.026 0.000 0.919 226 K HN 0.653 nan 8.250 nan 0.000 0.474 227 H N 1.536 120.621 119.070 0.024 0.000 2.996 227 H HA 0.291 4.847 4.556 -0.001 0.000 0.368 227 H C -0.665 174.681 175.328 0.030 0.000 1.185 227 H CA -0.865 55.203 56.048 0.033 0.000 1.160 227 H CB 1.539 31.338 29.762 0.061 0.000 1.820 227 H HN 0.532 nan 8.280 nan 0.000 0.547 228 E N 1.595 121.840 120.200 0.075 0.000 2.276 228 E HA 0.303 4.652 4.350 -0.001 0.000 0.193 228 E C 0.005 176.656 176.600 0.085 0.000 0.983 228 E CA 0.583 56.999 56.400 0.027 0.000 0.861 228 E CB 0.557 30.278 29.700 0.036 0.000 0.817 228 E HN 0.509 nan 8.360 nan 0.000 0.485 229 I N -0.163 120.507 120.570 0.166 0.000 2.619 229 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 229 I C -1.300 174.963 176.117 0.242 0.000 1.100 229 I CA -1.003 60.365 61.300 0.114 0.000 1.043 229 I CB 2.159 40.022 38.000 -0.229 0.000 1.239 229 I HN -0.191 nan 8.210 nan 0.000 0.420 230 F N 5.816 125.817 119.950 0.084 0.000 2.403 230 F HA 0.511 5.037 4.527 -0.001 0.000 0.355 230 F C -0.788 175.009 175.800 -0.005 0.000 1.119 230 F CA -0.334 57.647 58.000 -0.032 0.000 1.007 230 F CB 0.795 39.775 39.000 -0.034 0.000 1.194 230 F HN 0.349 nan 8.300 nan 0.000 0.443 231 D N 5.167 125.274 120.400 -0.489 0.000 2.358 231 D HA 0.152 4.792 4.640 -0.001 0.000 0.253 231 D C 0.404 176.444 176.300 -0.432 0.000 1.288 231 D CA -0.092 53.725 54.000 -0.305 0.000 0.950 231 D CB 1.005 41.773 40.800 -0.052 0.000 1.197 231 D HN 0.722 nan 8.370 nan 0.000 0.550 232 E N 1.032 120.929 120.200 -0.506 0.000 2.338 232 E HA -0.089 4.260 4.350 -0.001 0.000 0.197 232 E C 0.281 176.738 176.600 -0.239 0.000 1.007 232 E CA 0.652 56.817 56.400 -0.392 0.000 0.849 232 E CB 0.467 29.996 29.700 -0.285 0.000 0.774 232 E HN 0.368 nan 8.360 nan 0.000 0.506 233 D N 0.103 120.376 120.400 -0.213 0.000 2.328 233 D HA -0.017 4.623 4.640 -0.001 0.000 0.221 233 D C 1.513 177.673 176.300 -0.232 0.000 1.072 233 D CA -0.020 53.825 54.000 -0.257 0.000 0.850 233 D CB 0.287 40.891 40.800 -0.328 0.000 0.922 233 D HN 0.095 nan 8.370 nan 0.000 0.516 234 L N 0.824 121.967 121.223 -0.134 0.000 2.013 234 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 234 L C 2.048 178.894 176.870 -0.041 0.000 1.073 234 L CA 1.789 56.609 54.840 -0.033 0.000 0.753 234 L CB -0.799 41.268 42.059 0.014 0.000 0.890 234 L HN -0.051 nan 8.230 nan 0.000 0.432 235 T N -0.190 114.318 114.554 -0.077 0.000 2.708 235 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 235 T C 1.964 176.613 174.700 -0.084 0.000 1.037 235 T CA 1.508 63.570 62.100 -0.064 0.000 1.146 235 T CB -0.232 68.590 68.868 -0.076 0.000 0.865 235 T HN 0.164 nan 8.240 nan 0.000 0.435 236 I N 1.470 121.942 120.570 -0.163 0.000 2.226 236 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 236 I C 2.275 178.271 176.117 -0.202 0.000 1.100 236 I CA 1.432 62.614 61.300 -0.197 0.000 1.374 236 I CB -0.881 36.934 38.000 -0.308 0.000 1.057 236 I HN 0.299 nan 8.210 nan 0.000 0.413 237 K N 0.504 120.716 120.400 -0.314 0.000 2.063 237 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 237 K C 2.149 178.836 176.600 0.145 0.000 1.048 237 K CA 1.492 57.702 56.287 -0.128 0.000 0.928 237 K CB -0.526 31.942 32.500 -0.054 0.000 0.713 237 K HN 0.430 nan 8.250 nan 0.000 0.442 238 G N 0.674 109.558 108.800 0.141 0.000 2.408 238 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 238 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 238 G C 1.551 176.555 174.900 0.174 0.000 1.150 238 G CA 0.576 45.799 45.100 0.206 0.000 0.776 238 G HN 0.088 nan 8.290 nan 0.000 0.542 239 V N -0.062 119.906 119.914 0.090 0.000 2.295 239 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 239 V C 2.253 178.411 176.094 0.107 0.000 1.049 239 V CA 1.854 64.190 62.300 0.059 0.000 1.024 239 V CB -0.759 31.075 31.823 0.019 0.000 0.648 239 V HN 0.499 nan 8.190 nan 0.000 0.447 240 Y N 0.528 120.872 120.300 0.075 0.000 2.097 240 Y HA -0.305 4.244 4.550 -0.001 0.000 0.282 240 Y C 2.807 178.718 175.900 0.018 0.000 1.152 240 Y CA 2.290 60.458 58.100 0.113 0.000 1.136 240 Y CB -0.396 38.127 38.460 0.106 0.000 0.975 240 Y HN 0.333 nan 8.280 nan 0.000 0.498 241 H N -1.239 117.920 119.070 0.147 0.000 2.353 241 H HA -0.197 4.359 4.556 -0.001 0.000 0.300 241 H C 2.175 177.452 175.328 -0.085 0.000 1.090 241 H CA 1.833 57.894 56.048 0.022 0.000 1.327 241 H CB -0.998 28.844 29.762 0.134 0.000 1.383 241 H HN 0.499 nan 8.280 nan 0.000 0.508 242 F N 0.961 120.893 119.950 -0.030 0.000 2.102 242 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 242 F C 2.421 178.057 175.800 -0.275 0.000 1.105 242 F CA 1.374 59.313 58.000 -0.102 0.000 1.239 242 F CB -0.421 38.538 39.000 -0.069 0.000 0.991 242 F HN 0.080 nan 8.300 nan 0.000 0.474 243 C N -0.846 118.277 119.300 -0.295 0.000 2.485 243 C HA 0.054 4.513 4.460 -0.001 0.000 0.278 243 C C 1.779 176.109 174.990 -1.099 0.000 1.356 243 C CA 0.391 58.921 59.018 -0.814 0.000 1.747 243 C CB -1.210 25.725 27.740 -1.341 0.000 2.001 243 C HN 0.470 nan 8.230 nan 0.000 0.501 244 F N 0.315 119.956 119.950 -0.515 0.000 2.856 244 F HA 0.431 4.958 4.527 -0.001 0.000 0.338 244 F C 1.379 176.804 175.800 -0.624 0.000 1.100 244 F CA 0.207 57.784 58.000 -0.705 0.000 1.150 244 F CB -0.870 37.391 39.000 -1.232 0.000 1.101 244 F HN 0.281 nan 8.300 nan 0.000 0.548 245 G N 0.000 108.596 108.800 -0.339 0.000 5.446 245 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925