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 3ivk_1_A DATA FIRST_RESID 3 DATA SEQUENCE SEVQLVESGG GLVQPGGSLR LScAASGFYI SYSSIHWVRQ APGKGLEWVA DATA SEQUENCE SISPYSGSTY YADSVKGRFT ISADTSKNTA YLQMNSLRAE DTAVYYcARQ DATA SEQUENCE GYRRRSGRGF DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYIcNVNH KPSNTKVDKK VEPK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.620 174.600 0.033 0.000 1.055 3 S CA 0.000 58.248 58.200 0.081 0.000 1.107 3 S CB 0.000 63.249 63.200 0.082 0.000 0.593 4 E N 1.050 121.253 120.200 0.005 0.000 2.413 4 E HA 0.350 4.702 4.350 0.003 0.000 0.203 4 E C -0.375 176.197 176.600 -0.046 0.000 0.957 4 E CA 0.259 56.652 56.400 -0.012 0.000 0.950 4 E CB 0.763 30.460 29.700 -0.004 0.000 0.957 4 E HN 0.331 nan 8.360 nan 0.000 0.497 5 V N 2.431 122.266 119.914 -0.131 0.000 2.529 5 V HA 0.022 4.144 4.120 0.003 0.000 0.292 5 V C 0.019 175.964 176.094 -0.249 0.000 1.028 5 V CA 0.687 62.824 62.300 -0.271 0.000 1.074 5 V CB 0.616 31.902 31.823 -0.894 0.000 0.958 5 V HN 0.188 nan 8.190 nan 0.000 0.481 6 Q N 4.273 124.029 119.800 -0.074 0.000 2.386 6 Q HA 0.620 4.961 4.340 0.003 0.000 0.274 6 Q C -2.105 173.913 176.000 0.030 0.000 1.011 6 Q CA -0.751 55.044 55.803 -0.013 0.000 0.867 6 Q CB 2.275 31.013 28.738 -0.001 0.000 1.409 6 Q HN 0.688 nan 8.270 nan 0.000 0.395 7 L N 3.069 124.320 121.223 0.048 0.000 2.385 7 L HA 0.714 5.055 4.340 0.003 0.000 0.273 7 L C -0.904 175.982 176.870 0.028 0.000 0.990 7 L CA -1.078 53.773 54.840 0.019 0.000 0.821 7 L CB 2.140 44.205 42.059 0.010 0.000 1.279 7 L HN 0.506 nan 8.230 nan 0.000 0.412 8 V N -0.049 119.864 119.914 -0.001 0.000 2.462 8 V HA 0.490 4.612 4.120 0.003 0.000 0.288 8 V C -0.273 175.834 176.094 0.022 0.000 1.020 8 V CA -0.679 61.636 62.300 0.024 0.000 0.857 8 V CB 1.291 33.123 31.823 0.015 0.000 1.013 8 V HN 0.788 nan 8.190 nan 0.000 0.431 9 E N 3.878 124.118 120.200 0.066 0.000 2.314 9 E HA 0.813 5.164 4.350 0.003 0.000 0.262 9 E C -0.229 176.428 176.600 0.096 0.000 1.093 9 E CA -0.321 56.152 56.400 0.122 0.000 0.908 9 E CB 1.973 31.825 29.700 0.254 0.000 1.091 9 E HN 1.050 nan 8.360 nan 0.000 0.425 10 S N -1.925 113.831 115.700 0.094 0.000 2.611 10 S HA 0.624 5.096 4.470 0.003 0.000 0.268 10 S C 0.411 175.024 174.600 0.021 0.000 1.156 10 S CA -0.374 57.854 58.200 0.047 0.000 0.817 10 S CB 1.200 64.418 63.200 0.029 0.000 1.122 10 S HN 1.182 nan 8.310 nan 0.000 0.466 11 G N -0.480 108.317 108.800 -0.005 0.000 2.201 11 G HA2 0.110 4.071 3.960 0.003 0.000 0.212 11 G HA3 0.110 4.071 3.960 0.003 0.000 0.212 11 G C 0.583 175.438 174.900 -0.076 0.000 0.994 11 G CA 0.054 45.131 45.100 -0.038 0.000 0.644 11 G HN 1.602 nan 8.290 nan 0.000 0.508 12 G N -0.163 108.597 108.800 -0.065 0.000 2.503 12 G HA2 0.745 4.707 3.960 0.003 0.000 0.257 12 G HA3 0.745 4.707 3.960 0.003 0.000 0.257 12 G C 0.545 175.421 174.900 -0.041 0.000 1.214 12 G CA 0.765 45.817 45.100 -0.081 0.000 0.839 12 G HN 1.523 nan 8.290 nan 0.000 0.559 13 G N -0.439 108.339 108.800 -0.036 0.000 2.450 13 G HA2 0.417 4.379 3.960 0.003 0.000 0.273 13 G HA3 0.417 4.379 3.960 0.003 0.000 0.273 13 G C -1.499 173.410 174.900 0.016 0.000 1.221 13 G CA -0.777 44.320 45.100 -0.006 0.000 0.900 13 G HN 0.848 nan 8.290 nan 0.000 0.483 14 L N 0.927 122.163 121.223 0.023 0.000 2.309 14 L HA 0.812 5.153 4.340 0.003 0.000 0.282 14 L C -0.350 176.540 176.870 0.033 0.000 1.036 14 L CA -1.027 53.846 54.840 0.054 0.000 0.806 14 L CB 1.570 43.658 42.059 0.049 0.000 1.220 14 L HN 0.913 nan 8.230 nan 0.000 0.429 15 V N 1.446 121.389 119.914 0.049 0.000 2.969 15 V HA 0.451 4.573 4.120 0.003 0.000 0.304 15 V C -0.925 175.194 176.094 0.043 0.000 1.192 15 V CA -0.913 61.404 62.300 0.028 0.000 0.962 15 V CB 1.926 33.750 31.823 0.002 0.000 1.045 15 V HN 0.813 nan 8.190 nan 0.000 0.428 16 Q N 4.109 123.929 119.800 0.033 0.000 2.421 16 Q HA 0.465 4.807 4.340 0.003 0.000 0.255 16 Q C -2.418 173.597 176.000 0.025 0.000 1.013 16 Q CA -0.774 55.048 55.803 0.032 0.000 0.895 16 Q CB 0.417 29.169 28.738 0.023 0.000 1.271 16 Q HN 0.669 nan 8.270 nan 0.000 0.460 17 P HA -0.022 nan 4.420 nan 0.000 0.269 17 P C 0.522 177.830 177.300 0.014 0.000 1.217 17 P CA 1.029 64.140 63.100 0.018 0.000 0.783 17 P CB 0.453 32.159 31.700 0.010 0.000 0.898 18 G N 0.335 109.143 108.800 0.014 0.000 2.451 18 G HA2 -0.279 3.683 3.960 0.003 0.000 0.253 18 G HA3 -0.279 3.683 3.960 0.003 0.000 0.253 18 G C 0.863 175.769 174.900 0.010 0.000 1.033 18 G CA 0.535 45.640 45.100 0.008 0.000 0.633 18 G HN 0.906 nan 8.290 nan 0.000 0.537 19 G N -0.469 108.337 108.800 0.011 0.000 2.518 19 G HA2 0.438 4.400 3.960 0.003 0.000 0.284 19 G HA3 0.438 4.400 3.960 0.003 0.000 0.284 19 G C 0.203 175.106 174.900 0.006 0.000 1.362 19 G CA 1.208 46.311 45.100 0.005 0.000 1.065 19 G HN 1.389 nan 8.290 nan 0.000 0.561 20 S N -2.125 113.569 115.700 -0.009 0.000 2.556 20 S HA 0.659 5.131 4.470 0.003 0.000 0.271 20 S C -1.559 173.009 174.600 -0.053 0.000 1.135 20 S CA -0.516 57.672 58.200 -0.021 0.000 0.858 20 S CB 1.559 64.747 63.200 -0.019 0.000 1.114 20 S HN 0.878 nan 8.310 nan 0.000 0.468 21 L N 2.495 123.662 121.223 -0.094 0.000 2.612 21 L HA 0.658 5.000 4.340 0.003 0.000 0.256 21 L C -1.265 175.487 176.870 -0.197 0.000 0.949 21 L CA -0.268 54.491 54.840 -0.136 0.000 0.867 21 L CB 2.030 43.992 42.059 -0.161 0.000 1.417 21 L HN 0.739 nan 8.230 nan 0.000 0.414 22 R N 4.458 124.855 120.500 -0.172 0.000 2.483 22 R HA 0.645 4.987 4.340 0.003 0.000 0.303 22 R C -1.712 174.486 176.300 -0.170 0.000 0.987 22 R CA -0.617 55.374 56.100 -0.181 0.000 0.881 22 R CB 0.993 31.238 30.300 -0.093 0.000 1.177 22 R HN 0.729 nan 8.270 nan 0.000 0.451 23 L N 2.999 124.036 121.223 -0.309 0.000 2.418 23 L HA 0.430 4.771 4.340 0.003 0.000 0.265 23 L C 0.164 176.992 176.870 -0.070 0.000 1.143 23 L CA -0.464 54.210 54.840 -0.276 0.000 0.809 23 L CB 1.643 43.316 42.059 -0.644 0.000 1.124 23 L HN 0.749 nan 8.230 nan 0.000 0.456 24 S N 0.258 115.991 115.700 0.056 0.000 2.570 24 S HA 0.511 4.982 4.470 0.003 0.000 0.286 24 S C -0.905 173.766 174.600 0.118 0.000 1.099 24 S CA -0.866 57.334 58.200 -0.000 0.000 0.913 24 S CB 1.932 65.064 63.200 -0.114 0.000 1.085 24 S HN 0.695 nan 8.310 nan 0.000 0.480 25 c N 2.654 121.238 118.600 -0.027 0.000 2.534 25 c HA 0.783 5.354 4.570 0.003 0.000 0.309 25 c C 0.407 174.387 174.090 -0.184 0.000 1.072 25 c CA -0.245 56.036 56.329 -0.081 0.000 1.441 25 c CB -1.075 41.286 42.510 -0.249 0.000 1.906 25 c HN 1.136 nan 8.230 nan 0.000 0.429 26 A N 4.558 127.294 122.820 -0.139 0.000 2.404 26 A HA 0.669 4.991 4.320 0.003 0.000 0.273 26 A C 0.433 177.924 177.584 -0.156 0.000 1.144 26 A CA 0.280 52.226 52.037 -0.151 0.000 0.806 26 A CB 0.245 19.184 19.000 -0.101 0.000 1.080 26 A HN 1.733 nan 8.150 nan 0.000 0.509 27 A N 3.271 125.957 122.820 -0.222 0.000 2.271 27 A HA 0.676 4.998 4.320 0.003 0.000 0.317 27 A C 0.394 177.776 177.584 -0.336 0.000 1.245 27 A CA 0.046 51.908 52.037 -0.292 0.000 0.857 27 A CB 0.391 19.104 19.000 -0.479 0.000 1.175 27 A HN 1.644 nan 8.150 nan 0.000 0.512 28 S N 1.342 116.909 115.700 -0.221 0.000 2.607 28 S HA 0.798 5.269 4.470 0.003 0.000 0.303 28 S C 0.749 175.289 174.600 -0.099 0.000 1.086 28 S CA 0.057 58.144 58.200 -0.189 0.000 0.995 28 S CB 1.528 64.663 63.200 -0.108 0.000 1.084 28 S HN 2.490 nan 8.310 nan 0.000 0.507 29 G N 0.037 108.785 108.800 -0.086 0.000 2.175 29 G HA2 -0.070 3.891 3.960 0.003 0.000 0.244 29 G HA3 -0.070 3.891 3.960 0.003 0.000 0.244 29 G C -0.163 174.846 174.900 0.183 0.000 0.982 29 G CA 0.392 45.511 45.100 0.033 0.000 0.641 29 G HN 2.041 nan 8.290 nan 0.000 0.527 30 F N -2.781 117.067 119.950 -0.171 0.000 2.769 30 F HA 0.611 5.140 4.527 0.002 0.000 0.313 30 F C -0.807 174.924 175.800 -0.115 0.000 1.146 30 F CA -2.982 54.947 58.000 -0.117 0.000 0.934 30 F CB 0.282 39.297 39.000 0.024 0.000 1.283 30 F HN 0.001 nan 8.300 nan 0.000 0.443 31 Y N 3.806 124.202 120.300 0.160 0.000 2.674 31 Y HA 0.236 4.788 4.550 0.004 0.000 0.354 31 Y C 1.898 177.777 175.900 -0.035 0.000 1.089 31 Y CA 0.088 58.222 58.100 0.057 0.000 1.444 31 Y CB 0.446 39.120 38.460 0.357 0.000 1.187 31 Y HN 0.783 nan 8.280 nan 0.000 0.523 32 I N 1.501 121.926 120.570 -0.242 0.000 2.381 32 I HA -0.388 3.783 4.170 0.003 0.000 0.255 32 I C 1.832 177.891 176.117 -0.096 0.000 1.140 32 I CA 1.900 63.070 61.300 -0.217 0.000 1.404 32 I CB 0.074 37.908 38.000 -0.277 0.000 1.075 32 I HN 0.667 nan 8.210 nan 0.000 0.433 33 S N -1.126 114.433 115.700 -0.235 0.000 2.607 33 S HA -0.063 4.409 4.470 0.003 0.000 0.224 33 S C 1.158 175.369 174.600 -0.648 0.000 0.969 33 S CA 0.201 58.121 58.200 -0.466 0.000 0.927 33 S CB -0.429 62.409 63.200 -0.603 0.000 0.772 33 S HN 0.605 nan 8.310 nan 0.000 0.533 34 Y N 1.047 121.338 120.300 -0.014 0.000 2.467 34 Y HA 0.435 4.986 4.550 0.002 0.000 0.250 34 Y C 1.196 177.180 175.900 0.140 0.000 1.155 34 Y CA -0.586 57.526 58.100 0.019 0.000 1.249 34 Y CB 0.406 38.982 38.460 0.193 0.000 1.146 34 Y HN 0.175 nan 8.280 nan 0.000 0.524 35 S N -0.552 115.267 115.700 0.200 0.000 2.747 35 S HA 0.523 4.995 4.470 0.003 0.000 0.300 35 S C -0.170 174.438 174.600 0.014 0.000 1.121 35 S CA -0.799 57.447 58.200 0.077 0.000 0.995 35 S CB 1.356 64.592 63.200 0.060 0.000 1.113 35 S HN 0.012 nan 8.310 nan 0.000 0.547 36 S N 1.550 117.225 115.700 -0.041 0.000 2.449 36 S HA 0.539 5.010 4.470 0.003 0.000 0.310 36 S C -0.723 173.736 174.600 -0.234 0.000 1.096 36 S CA -0.697 57.438 58.200 -0.107 0.000 1.095 36 S CB 0.524 63.688 63.200 -0.060 0.000 1.007 36 S HN 0.401 nan 8.310 nan 0.000 0.474 37 I N 3.540 123.930 120.570 -0.300 0.000 2.437 37 I HA 0.428 4.599 4.170 0.003 0.000 0.298 37 I C 0.329 176.128 176.117 -0.531 0.000 0.984 37 I CA -0.408 60.677 61.300 -0.359 0.000 1.214 37 I CB 0.842 38.681 38.000 -0.267 0.000 1.365 37 I HN 0.633 nan 8.210 nan 0.000 0.469 38 H N 3.308 122.119 119.070 -0.432 0.000 2.747 38 H HA 0.335 4.893 4.556 0.003 0.000 0.371 38 H C -1.448 173.629 175.328 -0.417 0.000 1.161 38 H CA -0.478 55.396 56.048 -0.290 0.000 1.167 38 H CB 2.124 31.731 29.762 -0.259 0.000 1.732 38 H HN 0.501 nan 8.280 nan 0.000 0.544 39 W N 1.233 122.480 121.300 -0.088 0.000 2.551 39 W HA 0.509 5.170 4.660 0.002 0.000 0.330 39 W C -0.634 175.845 176.519 -0.068 0.000 1.063 39 W CA -0.470 56.841 57.345 -0.057 0.000 1.222 39 W CB 1.649 31.086 29.460 -0.038 0.000 1.349 39 W HN 0.141 nan 8.180 nan 0.000 0.536 40 V N 3.641 123.750 119.914 0.325 0.000 2.760 40 V HA 0.579 4.701 4.120 0.003 0.000 0.309 40 V C -0.400 175.873 176.094 0.298 0.000 1.077 40 V CA -1.335 61.151 62.300 0.310 0.000 0.910 40 V CB 1.857 33.959 31.823 0.465 0.000 1.008 40 V HN 0.604 nan 8.190 nan 0.000 0.424 41 R N 3.012 123.565 120.500 0.087 0.000 2.854 41 R HA 0.841 5.182 4.340 0.003 0.000 0.271 41 R C -1.042 175.271 176.300 0.020 0.000 0.996 41 R CA -0.931 55.069 56.100 -0.166 0.000 0.961 41 R CB 2.399 32.223 30.300 -0.794 0.000 1.182 41 R HN 0.631 nan 8.270 nan 0.000 0.479 42 Q N 1.626 121.433 119.800 0.012 0.000 2.337 42 Q HA 0.442 4.783 4.340 0.003 0.000 0.260 42 Q C -1.335 174.694 176.000 0.048 0.000 0.982 42 Q CA -0.561 55.298 55.803 0.093 0.000 0.734 42 Q CB 2.136 31.004 28.738 0.217 0.000 1.272 42 Q HN 0.848 nan 8.270 nan 0.000 0.461 43 A N 4.662 127.510 122.820 0.046 0.000 2.386 43 A HA 0.476 4.798 4.320 0.003 0.000 0.248 43 A C -2.268 175.356 177.584 0.066 0.000 1.082 43 A CA -1.124 50.947 52.037 0.058 0.000 0.789 43 A CB -0.147 18.888 19.000 0.059 0.000 1.025 43 A HN 0.565 nan 8.150 nan 0.000 0.490 44 P HA 0.109 nan 4.420 nan 0.000 0.255 44 P C 0.882 178.218 177.300 0.060 0.000 1.161 44 P CA 2.301 65.442 63.100 0.068 0.000 0.768 44 P CB 0.054 31.800 31.700 0.077 0.000 0.746 45 G N 1.807 110.640 108.800 0.055 0.000 2.221 45 G HA2 -0.232 3.730 3.960 0.003 0.000 0.265 45 G HA3 -0.232 3.730 3.960 0.003 0.000 0.265 45 G C 0.102 175.029 174.900 0.045 0.000 1.041 45 G CA -0.002 45.126 45.100 0.048 0.000 0.807 45 G HN 0.462 nan 8.290 nan 0.000 0.502 46 K N -0.642 119.788 120.400 0.050 0.000 2.349 46 K HA 0.774 5.095 4.320 0.003 0.000 0.243 46 K C 0.903 177.533 176.600 0.050 0.000 1.058 46 K CA -0.177 56.139 56.287 0.048 0.000 0.871 46 K CB 0.709 33.240 32.500 0.052 0.000 1.337 46 K HN 0.392 nan 8.250 nan 0.000 0.469 47 G N 0.131 108.960 108.800 0.048 0.000 2.621 47 G HA2 0.416 4.378 3.960 0.003 0.000 0.271 47 G HA3 0.416 4.378 3.960 0.003 0.000 0.271 47 G C -0.222 174.722 174.900 0.074 0.000 1.236 47 G CA -0.711 44.418 45.100 0.048 0.000 0.958 47 G HN 0.303 nan 8.290 nan 0.000 0.512 48 L N -0.163 121.107 121.223 0.079 0.000 2.426 48 L HA 0.323 4.664 4.340 0.003 0.000 0.271 48 L C 0.483 177.444 176.870 0.151 0.000 1.169 48 L CA 0.085 55.004 54.840 0.132 0.000 0.836 48 L CB 0.913 43.051 42.059 0.131 0.000 1.112 48 L HN 0.558 nan 8.230 nan 0.000 0.465 49 E N 2.499 122.807 120.200 0.180 0.000 2.216 49 E HA 0.128 4.480 4.350 0.003 0.000 0.260 49 E C -1.459 175.302 176.600 0.267 0.000 0.880 49 E CA -0.795 55.723 56.400 0.197 0.000 0.765 49 E CB 1.130 30.910 29.700 0.135 0.000 1.174 49 E HN 0.481 nan 8.360 nan 0.000 0.417 50 W N 5.916 127.311 121.300 0.158 0.000 2.253 50 W HA 0.186 4.847 4.660 0.002 0.000 0.322 50 W C 0.202 176.858 176.519 0.227 0.000 1.342 50 W CA 0.125 57.595 57.345 0.208 0.000 1.218 50 W CB 1.278 30.842 29.460 0.173 0.000 1.205 50 W HN 0.408 nan 8.180 nan 0.000 0.551 51 V N 5.128 124.679 119.914 -0.604 0.000 3.090 51 V HA 0.616 4.737 4.120 0.003 0.000 0.237 51 V C 0.381 175.925 176.094 -0.916 0.000 1.209 51 V CA 0.934 62.959 62.300 -0.457 0.000 1.209 51 V CB -0.112 31.707 31.823 -0.007 0.000 0.971 51 V HN 0.827 nan 8.190 nan 0.000 0.477 52 A N -0.100 122.013 122.820 -1.178 0.000 2.586 52 A HA 0.841 5.162 4.320 0.003 0.000 0.290 52 A C -0.632 176.774 177.584 -0.296 0.000 1.086 52 A CA 0.161 51.720 52.037 -0.797 0.000 0.665 52 A CB 1.425 20.177 19.000 -0.415 0.000 1.279 52 A HN 1.398 nan 8.150 nan 0.000 0.423 53 S N -0.543 115.145 115.700 -0.021 0.000 2.565 53 S HA 0.805 5.277 4.470 0.003 0.000 0.269 53 S C -1.311 173.279 174.600 -0.017 0.000 1.153 53 S CA -0.581 57.619 58.200 -0.001 0.000 0.835 53 S CB 0.875 64.144 63.200 0.115 0.000 1.122 53 S HN 1.021 nan 8.310 nan 0.000 0.462 54 I N 1.634 122.144 120.570 -0.100 0.000 2.608 54 I HA 0.524 4.695 4.170 0.003 0.000 0.295 54 I C -0.282 175.828 176.117 -0.012 0.000 1.049 54 I CA -0.710 60.574 61.300 -0.027 0.000 1.063 54 I CB 2.520 40.498 38.000 -0.038 0.000 1.248 54 I HN 0.638 nan 8.210 nan 0.000 0.424 55 S N 5.675 121.414 115.700 0.066 0.000 2.509 55 S HA 0.493 4.965 4.470 0.003 0.000 0.297 55 S C -2.434 172.205 174.600 0.065 0.000 1.118 55 S CA -1.208 57.051 58.200 0.099 0.000 1.074 55 S CB 1.519 64.844 63.200 0.208 0.000 1.038 55 S HN 0.380 nan 8.310 nan 0.000 0.498 56 P HA 0.100 nan 4.420 nan 0.000 0.270 56 P C -0.226 177.146 177.300 0.121 0.000 1.223 56 P CA 0.229 63.316 63.100 -0.022 0.000 0.785 56 P CB 0.165 31.889 31.700 0.040 0.000 0.923 57 Y N -1.042 119.271 120.300 0.022 0.000 2.742 57 Y HA -0.389 4.162 4.550 0.002 0.000 0.485 57 Y C 2.404 178.320 175.900 0.027 0.000 1.119 57 Y CA 2.798 60.917 58.100 0.033 0.000 2.917 57 Y CB -2.588 35.912 38.460 0.067 0.000 0.951 57 Y HN 0.481 nan 8.280 nan 0.000 0.562 58 S N 0.371 116.191 115.700 0.200 0.000 2.425 58 S HA 0.328 4.800 4.470 0.003 0.000 0.225 58 S C 1.932 176.571 174.600 0.066 0.000 1.024 58 S CA 1.389 59.661 58.200 0.120 0.000 0.951 58 S CB 0.212 63.484 63.200 0.120 0.000 0.796 58 S HN 1.816 nan 8.310 nan 0.000 0.498 59 G N 1.154 109.985 108.800 0.051 0.000 2.179 59 G HA2 -0.263 3.699 3.960 0.003 0.000 0.257 59 G HA3 -0.263 3.699 3.960 0.003 0.000 0.257 59 G C 0.160 175.063 174.900 0.005 0.000 1.010 59 G CA 0.366 45.476 45.100 0.017 0.000 0.736 59 G HN 0.705 nan 8.290 nan 0.000 0.513 60 S N -0.719 114.987 115.700 0.010 0.000 2.569 60 S HA 0.496 4.967 4.470 0.003 0.000 0.274 60 S C 0.619 175.114 174.600 -0.175 0.000 1.353 60 S CA 0.930 59.074 58.200 -0.093 0.000 1.023 60 S CB 1.413 64.565 63.200 -0.080 0.000 0.876 60 S HN 0.594 nan 8.310 nan 0.000 0.540 61 T N 1.176 115.515 114.554 -0.358 0.000 2.908 61 T HA 0.668 5.020 4.350 0.003 0.000 0.290 61 T C -1.884 172.505 174.700 -0.518 0.000 1.034 61 T CA -0.408 61.535 62.100 -0.261 0.000 1.010 61 T CB 0.432 69.315 68.868 0.025 0.000 1.068 61 T HN 0.470 nan 8.240 nan 0.000 0.481 62 Y N 1.736 122.021 120.300 -0.027 0.000 2.441 62 Y HA 0.560 5.112 4.550 0.002 0.000 0.334 62 Y C -1.048 174.874 175.900 0.037 0.000 1.061 62 Y CA -0.996 57.210 58.100 0.178 0.000 1.032 62 Y CB 1.580 40.225 38.460 0.308 0.000 1.266 62 Y HN 0.605 nan 8.280 nan 0.000 0.441 63 Y N 0.607 121.200 120.300 0.489 0.000 2.605 63 Y HA 0.815 5.367 4.550 0.002 0.000 0.343 63 Y C -0.120 176.036 175.900 0.428 0.000 1.036 63 Y CA -1.623 56.657 58.100 0.300 0.000 1.065 63 Y CB 1.813 40.372 38.460 0.164 0.000 1.288 63 Y HN 0.642 nan 8.280 nan 0.000 0.481 64 A N 0.612 123.696 122.820 0.440 0.000 2.310 64 A HA 0.328 4.650 4.320 0.003 0.000 0.299 64 A C 0.237 177.978 177.584 0.261 0.000 1.147 64 A CA -0.500 51.802 52.037 0.442 0.000 0.818 64 A CB 0.255 19.490 19.000 0.392 0.000 1.096 64 A HN 0.932 nan 8.150 nan 0.000 0.495 65 D N 1.279 121.810 120.400 0.219 0.000 2.192 65 D HA -0.251 4.390 4.640 0.003 0.000 0.189 65 D C 2.241 178.582 176.300 0.069 0.000 1.007 65 D CA 2.754 56.830 54.000 0.127 0.000 0.859 65 D CB -0.205 40.659 40.800 0.106 0.000 0.936 65 D HN 0.686 nan 8.370 nan 0.000 0.447 66 S N -0.887 114.857 115.700 0.073 0.000 2.500 66 S HA -0.081 4.390 4.470 0.003 0.000 0.239 66 S C 1.649 176.212 174.600 -0.062 0.000 0.989 66 S CA 0.721 58.933 58.200 0.020 0.000 0.951 66 S CB 0.214 63.444 63.200 0.050 0.000 0.759 66 S HN 0.179 nan 8.310 nan 0.000 0.523 67 V N -0.093 119.781 119.914 -0.067 0.000 3.382 67 V HA 0.360 4.482 4.120 0.003 0.000 0.296 67 V C 0.346 176.302 176.094 -0.229 0.000 1.529 67 V CA -0.486 61.647 62.300 -0.279 0.000 1.048 67 V CB 0.169 31.884 31.823 -0.179 0.000 0.878 67 V HN 0.381 nan 8.190 nan 0.000 0.442 68 K N 0.394 120.753 120.400 -0.069 0.000 2.451 68 K HA 0.379 4.701 4.320 0.003 0.000 0.280 68 K C 1.271 177.754 176.600 -0.195 0.000 1.020 68 K CA 1.280 57.507 56.287 -0.101 0.000 1.008 68 K CB 0.485 32.994 32.500 0.015 0.000 0.917 68 K HN 0.426 nan 8.250 nan 0.000 0.478 69 G N 4.078 112.704 108.800 -0.291 0.000 2.317 69 G HA2 -0.308 3.654 3.960 0.003 0.000 0.227 69 G HA3 -0.308 3.654 3.960 0.003 0.000 0.227 69 G C 0.897 175.682 174.900 -0.192 0.000 1.042 69 G CA 0.306 45.277 45.100 -0.216 0.000 0.623 69 G HN 0.697 nan 8.290 nan 0.000 0.509 70 R N -0.701 119.658 120.500 -0.235 0.000 2.237 70 R HA 0.408 4.750 4.340 0.003 0.000 0.195 70 R C 0.294 176.621 176.300 0.045 0.000 0.956 70 R CA 0.438 56.429 56.100 -0.181 0.000 1.029 70 R CB 0.234 30.335 30.300 -0.332 0.000 0.972 70 R HN 0.292 nan 8.270 nan 0.000 0.493 71 F N 0.387 120.275 119.950 -0.103 0.000 2.507 71 F HA 0.472 5.001 4.527 0.002 0.000 0.327 71 F C 0.234 176.011 175.800 -0.039 0.000 1.068 71 F CA -1.443 56.536 58.000 -0.035 0.000 0.965 71 F CB 1.974 41.020 39.000 0.076 0.000 1.192 71 F HN -0.335 nan 8.300 nan 0.000 0.476 72 T N 3.239 117.974 114.554 0.302 0.000 2.928 72 T HA 0.492 4.844 4.350 0.003 0.000 0.296 72 T C -0.841 174.034 174.700 0.291 0.000 1.000 72 T CA -0.402 61.907 62.100 0.348 0.000 0.989 72 T CB 1.705 70.658 68.868 0.142 0.000 1.005 72 T HN 0.512 nan 8.240 nan 0.000 0.442 73 I N 3.258 124.024 120.570 0.327 0.000 2.498 73 I HA 0.775 4.947 4.170 0.003 0.000 0.301 73 I C -0.204 176.001 176.117 0.147 0.000 0.984 73 I CA 0.005 61.397 61.300 0.154 0.000 1.204 73 I CB 1.089 39.123 38.000 0.056 0.000 1.362 73 I HN 0.860 nan 8.210 nan 0.000 0.471 74 S N 5.075 120.876 115.700 0.169 0.000 2.636 74 S HA 0.882 5.353 4.470 0.003 0.000 0.268 74 S C -1.260 173.458 174.600 0.197 0.000 1.159 74 S CA -0.645 57.641 58.200 0.143 0.000 0.815 74 S CB 1.467 64.732 63.200 0.107 0.000 1.130 74 S HN 0.995 nan 8.310 nan 0.000 0.471 75 A N 0.501 123.407 122.820 0.143 0.000 2.486 75 A HA 0.729 5.051 4.320 0.003 0.000 0.300 75 A C -1.740 175.919 177.584 0.125 0.000 1.048 75 A CA -0.448 51.669 52.037 0.134 0.000 0.696 75 A CB 1.681 20.691 19.000 0.017 0.000 1.278 75 A HN 0.817 nan 8.150 nan 0.000 0.405 76 D N 2.388 122.897 120.400 0.182 0.000 2.454 76 D HA 0.288 4.930 4.640 0.003 0.000 0.225 76 D C 1.054 177.373 176.300 0.030 0.000 1.081 76 D CA 0.098 54.168 54.000 0.116 0.000 0.864 76 D CB 1.120 42.040 40.800 0.200 0.000 1.040 76 D HN 0.373 nan 8.370 nan 0.000 0.517 77 T N 2.029 116.574 114.554 -0.015 0.000 2.624 77 T HA -0.202 4.149 4.350 0.003 0.000 0.268 77 T C 1.840 176.525 174.700 -0.024 0.000 1.041 77 T CA 2.192 64.264 62.100 -0.047 0.000 1.159 77 T CB -0.018 68.809 68.868 -0.068 0.000 0.863 77 T HN 0.489 nan 8.240 nan 0.000 0.434 78 S N 1.417 117.113 115.700 -0.007 0.000 2.378 78 S HA -0.183 4.289 4.470 0.003 0.000 0.229 78 S C 1.812 176.411 174.600 -0.002 0.000 1.052 78 S CA 1.433 59.633 58.200 0.000 0.000 1.084 78 S CB -0.322 62.882 63.200 0.006 0.000 0.950 78 S HN 0.572 nan 8.310 nan 0.000 0.440 79 K N 0.824 121.230 120.400 0.009 0.000 2.444 79 K HA 0.190 4.511 4.320 0.003 0.000 0.193 79 K C 0.201 176.770 176.600 -0.052 0.000 1.024 79 K CA 0.077 56.364 56.287 0.001 0.000 1.077 79 K CB -0.144 32.392 32.500 0.059 0.000 0.833 79 K HN 0.246 nan 8.250 nan 0.000 0.517 80 N N 1.586 120.242 118.700 -0.073 0.000 2.716 80 N HA -0.151 4.591 4.740 0.003 0.000 0.250 80 N C -1.486 173.911 175.510 -0.189 0.000 1.033 80 N CA 0.976 53.937 53.050 -0.149 0.000 0.727 80 N CB -0.804 37.566 38.487 -0.195 0.000 0.950 80 N HN 0.082 nan 8.380 nan 0.000 0.541 81 T N -0.535 113.926 114.554 -0.155 0.000 2.916 81 T HA 0.842 5.193 4.350 0.003 0.000 0.292 81 T C -0.563 173.967 174.700 -0.283 0.000 1.055 81 T CA 0.008 61.948 62.100 -0.266 0.000 1.009 81 T CB 1.819 70.470 68.868 -0.363 0.000 1.118 81 T HN 0.343 nan 8.240 nan 0.000 0.497 82 A N 1.725 124.335 122.820 -0.350 0.000 2.350 82 A HA 0.856 5.177 4.320 0.003 0.000 0.324 82 A C -1.717 175.743 177.584 -0.208 0.000 1.118 82 A CA -0.630 51.309 52.037 -0.164 0.000 0.783 82 A CB 0.739 19.698 19.000 -0.070 0.000 1.236 82 A HN 0.796 nan 8.150 nan 0.000 0.457 83 Y N 0.232 120.649 120.300 0.195 0.000 2.562 83 Y HA 0.672 5.224 4.550 0.002 0.000 0.343 83 Y C -0.415 175.510 175.900 0.043 0.000 1.025 83 Y CA -0.981 57.194 58.100 0.126 0.000 1.082 83 Y CB 2.141 40.611 38.460 0.017 0.000 1.264 83 Y HN 0.563 nan 8.280 nan 0.000 0.478 84 L N 2.462 123.606 121.223 -0.132 0.000 2.372 84 L HA 0.466 4.808 4.340 0.003 0.000 0.273 84 L C -1.017 175.638 176.870 -0.357 0.000 0.989 84 L CA -0.676 53.902 54.840 -0.437 0.000 0.841 84 L CB 1.464 42.797 42.059 -1.209 0.000 1.225 84 L HN 0.634 nan 8.230 nan 0.000 0.414 85 Q N 4.960 124.648 119.800 -0.187 0.000 2.294 85 Q HA 0.512 4.853 4.340 0.003 0.000 0.257 85 Q C -1.293 174.587 176.000 -0.200 0.000 0.955 85 Q CA 0.447 56.157 55.803 -0.156 0.000 0.936 85 Q CB 0.945 29.653 28.738 -0.051 0.000 1.188 85 Q HN 0.647 nan 8.270 nan 0.000 0.420 86 M N 4.464 123.897 119.600 -0.278 0.000 2.044 86 M HA 0.441 4.923 4.480 0.003 0.000 0.333 86 M C -0.846 175.510 176.300 0.093 0.000 1.004 86 M CA -0.571 54.591 55.300 -0.230 0.000 0.954 86 M CB 1.108 33.294 32.600 -0.690 0.000 1.468 86 M HN 0.493 nan 8.290 nan 0.000 0.414 87 N N 0.822 119.675 118.700 0.255 0.000 2.384 87 N HA 0.395 5.136 4.740 0.003 0.000 0.301 87 N C -0.195 175.377 175.510 0.104 0.000 1.133 87 N CA -0.241 52.880 53.050 0.118 0.000 0.853 87 N CB 1.921 40.442 38.487 0.057 0.000 1.241 87 N HN 0.641 nan 8.380 nan 0.000 0.502 88 S N -0.133 115.595 115.700 0.047 0.000 3.706 88 S HA -0.155 4.317 4.470 0.003 0.000 0.363 88 S C 0.249 174.870 174.600 0.035 0.000 0.999 88 S CA 0.101 58.312 58.200 0.019 0.000 1.143 88 S CB -1.606 61.584 63.200 -0.016 0.000 0.902 88 S HN 0.409 nan 8.310 nan 0.000 0.476 89 L N 1.342 122.608 121.223 0.071 0.000 2.483 89 L HA 0.288 4.629 4.340 0.003 0.000 0.276 89 L C 1.053 177.954 176.870 0.051 0.000 1.213 89 L CA 0.447 55.343 54.840 0.094 0.000 0.843 89 L CB 0.270 42.380 42.059 0.085 0.000 1.107 89 L HN 0.486 nan 8.230 nan 0.000 0.487 90 R N 2.053 122.587 120.500 0.056 0.000 2.686 90 R HA 0.614 4.955 4.340 0.003 0.000 0.283 90 R C 0.363 176.691 176.300 0.047 0.000 0.978 90 R CA -0.338 55.783 56.100 0.035 0.000 0.897 90 R CB 1.442 31.751 30.300 0.015 0.000 1.192 90 R HN 0.559 nan 8.270 nan 0.000 0.457 91 A N 1.870 124.707 122.820 0.028 0.000 1.954 91 A HA -0.347 3.975 4.320 0.003 0.000 0.222 91 A C 1.930 179.539 177.584 0.042 0.000 1.199 91 A CA 2.248 54.299 52.037 0.023 0.000 0.657 91 A CB -0.850 18.143 19.000 -0.011 0.000 0.823 91 A HN 1.031 nan 8.150 nan 0.000 0.463 92 E N -0.561 119.661 120.200 0.037 0.000 2.236 92 E HA -0.292 4.060 4.350 0.003 0.000 0.205 92 E C 0.778 177.431 176.600 0.087 0.000 1.028 92 E CA 1.668 58.097 56.400 0.049 0.000 0.827 92 E CB -0.236 29.484 29.700 0.033 0.000 0.735 92 E HN 0.632 nan 8.360 nan 0.000 0.470 93 D N 0.213 120.685 120.400 0.119 0.000 2.349 93 D HA -0.007 4.634 4.640 0.003 0.000 0.224 93 D C -0.061 176.388 176.300 0.249 0.000 1.029 93 D CA 0.327 54.454 54.000 0.212 0.000 0.879 93 D CB 0.061 41.022 40.800 0.268 0.000 0.906 93 D HN 0.074 nan 8.370 nan 0.000 0.528 94 T N 1.417 116.072 114.554 0.167 0.000 2.908 94 T HA 0.380 4.731 4.350 0.003 0.000 0.301 94 T C 0.317 175.134 174.700 0.196 0.000 1.019 94 T CA 0.141 62.344 62.100 0.172 0.000 1.152 94 T CB 1.018 69.955 68.868 0.114 0.000 0.966 94 T HN 0.176 nan 8.240 nan 0.000 0.540 95 A N 2.840 125.814 122.820 0.256 0.000 2.456 95 A HA 0.587 4.909 4.320 0.003 0.000 0.294 95 A C -1.307 176.400 177.584 0.204 0.000 1.057 95 A CA -0.772 51.367 52.037 0.170 0.000 0.623 95 A CB 0.692 19.700 19.000 0.012 0.000 1.338 95 A HN 0.582 nan 8.150 nan 0.000 0.464 96 V N 0.877 120.817 119.914 0.042 0.000 2.407 96 V HA 0.495 4.617 4.120 0.003 0.000 0.278 96 V C -1.351 174.642 176.094 -0.168 0.000 1.037 96 V CA -0.064 62.219 62.300 -0.029 0.000 0.900 96 V CB 0.910 32.637 31.823 -0.160 0.000 0.983 96 V HN 0.639 nan 8.190 nan 0.000 0.459 97 Y N 4.866 125.072 120.300 -0.157 0.000 2.342 97 Y HA 0.548 5.099 4.550 0.002 0.000 0.338 97 Y C -0.268 175.684 175.900 0.087 0.000 0.965 97 Y CA -0.792 57.328 58.100 0.033 0.000 1.159 97 Y CB 0.963 39.453 38.460 0.049 0.000 1.157 97 Y HN 0.533 nan 8.280 nan 0.000 0.486 98 Y N 1.954 122.519 120.300 0.442 0.000 2.361 98 Y HA 0.495 5.047 4.550 0.002 0.000 0.332 98 Y C 0.509 176.437 175.900 0.047 0.000 1.101 98 Y CA -1.269 57.022 58.100 0.318 0.000 1.137 98 Y CB 0.951 39.670 38.460 0.433 0.000 1.207 98 Y HN 0.639 nan 8.280 nan 0.000 0.463 99 c N 0.807 119.221 118.600 -0.311 0.000 2.370 99 c HA 0.992 5.564 4.570 0.003 0.000 0.354 99 c C 0.059 173.829 174.090 -0.533 0.000 1.218 99 c CA -0.783 55.007 56.329 -0.897 0.000 2.154 99 c CB 0.077 41.675 42.510 -1.520 0.000 2.391 99 c HN 1.001 nan 8.230 nan 0.000 0.540 100 A N 2.713 125.123 122.820 -0.684 0.000 2.486 100 A HA 0.890 5.212 4.320 0.003 0.000 0.300 100 A C -0.478 176.706 177.584 -0.666 0.000 1.048 100 A CA -0.838 50.694 52.037 -0.842 0.000 0.696 100 A CB 1.143 19.192 19.000 -1.586 0.000 1.278 100 A HN 1.150 nan 8.150 nan 0.000 0.405 101 R N 1.558 121.774 120.500 -0.474 0.000 2.540 101 R HA 0.617 4.958 4.340 0.003 0.000 0.287 101 R C -0.598 175.484 176.300 -0.363 0.000 0.980 101 R CA -0.535 55.356 56.100 -0.348 0.000 0.966 101 R CB 1.051 31.221 30.300 -0.217 0.000 1.106 101 R HN 0.678 nan 8.270 nan 0.000 0.480 102 Q N 1.403 121.035 119.800 -0.281 0.000 2.314 102 Q HA 0.189 4.530 4.340 0.003 0.000 0.258 102 Q C 0.278 176.162 176.000 -0.193 0.000 0.954 102 Q CA 0.048 55.761 55.803 -0.148 0.000 0.890 102 Q CB 1.517 30.253 28.738 -0.004 0.000 1.210 102 Q HN 0.898 nan 8.270 nan 0.000 0.410 103 G N 1.487 110.221 108.800 -0.110 0.000 2.716 103 G HA2 -0.013 3.949 3.960 0.003 0.000 0.251 103 G HA3 -0.013 3.949 3.960 0.003 0.000 0.251 103 G C -0.902 173.872 174.900 -0.210 0.000 1.224 103 G CA -0.313 44.685 45.100 -0.170 0.000 0.891 103 G HN 0.502 nan 8.290 nan 0.000 0.561 104 Y N -0.019 120.306 120.300 0.041 0.000 2.377 104 Y HA 0.214 4.765 4.550 0.002 0.000 0.330 104 Y C 1.959 177.887 175.900 0.048 0.000 1.108 104 Y CA -0.347 57.785 58.100 0.052 0.000 1.308 104 Y CB 0.962 39.449 38.460 0.047 0.000 1.216 104 Y HN 0.588 nan 8.280 nan 0.000 0.518 105 R N 1.675 122.295 120.500 0.199 0.000 2.134 105 R HA -0.261 4.080 4.340 0.003 0.000 0.248 105 R C 1.859 178.221 176.300 0.104 0.000 1.143 105 R CA 1.903 58.077 56.100 0.122 0.000 0.957 105 R CB 0.099 30.464 30.300 0.107 0.000 0.867 105 R HN 0.707 nan 8.270 nan 0.000 0.441 106 R N -0.336 120.233 120.500 0.115 0.000 2.115 106 R HA -0.106 4.235 4.340 0.003 0.000 0.230 106 R C 2.241 178.587 176.300 0.076 0.000 1.111 106 R CA 1.130 57.275 56.100 0.075 0.000 0.976 106 R CB -0.438 29.894 30.300 0.054 0.000 0.870 106 R HN 0.334 nan 8.270 nan 0.000 0.445 107 R N 0.585 121.155 120.500 0.116 0.000 2.128 107 R HA -0.013 4.329 4.340 0.003 0.000 0.211 107 R C 0.650 176.994 176.300 0.073 0.000 1.067 107 R CA 1.391 57.552 56.100 0.102 0.000 1.010 107 R CB 0.395 30.793 30.300 0.163 0.000 0.922 107 R HN 0.188 nan 8.270 nan 0.000 0.457 108 S N -1.361 114.384 115.700 0.074 0.000 3.041 108 S HA 0.293 4.764 4.470 0.003 0.000 0.250 108 S C 0.612 175.236 174.600 0.040 0.000 0.898 108 S CA -0.129 58.096 58.200 0.041 0.000 1.100 108 S CB 0.539 63.755 63.200 0.026 0.000 1.149 108 S HN 0.589 nan 8.310 nan 0.000 0.540 109 G N 3.457 112.285 108.800 0.046 0.000 2.684 109 G HA2 -0.368 3.593 3.960 0.003 0.000 0.332 109 G HA3 -0.368 3.593 3.960 0.003 0.000 0.332 109 G C 0.407 175.338 174.900 0.051 0.000 1.306 109 G CA 0.677 45.802 45.100 0.041 0.000 1.002 109 G HN 0.659 nan 8.290 nan 0.000 0.545 110 R N 1.199 121.726 120.500 0.044 0.000 2.515 110 R HA 0.379 4.720 4.340 0.003 0.000 0.294 110 R C 1.216 177.582 176.300 0.111 0.000 1.021 110 R CA 0.301 56.446 56.100 0.075 0.000 1.081 110 R CB 0.353 30.681 30.300 0.047 0.000 1.263 110 R HN 0.612 nan 8.270 nan 0.000 0.557 111 G N 0.544 109.394 108.800 0.083 0.000 2.432 111 G HA2 0.160 4.122 3.960 0.003 0.000 0.257 111 G HA3 0.160 4.122 3.960 0.003 0.000 0.257 111 G C -0.404 174.664 174.900 0.281 0.000 1.238 111 G CA -0.462 44.698 45.100 0.099 0.000 0.838 111 G HN 0.092 nan 8.290 nan 0.000 0.547 112 F N 2.092 122.026 119.950 -0.027 0.000 2.494 112 F HA 0.140 4.669 4.527 0.003 0.000 0.351 112 F C 1.334 177.168 175.800 0.057 0.000 1.205 112 F CA -1.782 56.179 58.000 -0.065 0.000 1.125 112 F CB 0.817 39.734 39.000 -0.138 0.000 1.268 112 F HN 0.612 nan 8.300 nan 0.000 0.593 113 D N 1.269 121.722 120.400 0.088 0.000 2.213 113 D HA -0.119 4.522 4.640 0.003 0.000 0.205 113 D C -0.138 176.037 176.300 -0.209 0.000 0.961 113 D CA 0.904 54.855 54.000 -0.082 0.000 0.853 113 D CB -0.322 40.344 40.800 -0.222 0.000 0.967 113 D HN 0.337 nan 8.370 nan 0.000 0.496 114 Y N -1.161 119.164 120.300 0.043 0.000 2.391 114 Y HA 0.442 4.994 4.550 0.002 0.000 0.341 114 Y C -0.794 175.119 175.900 0.022 0.000 0.965 114 Y CA -1.241 56.905 58.100 0.077 0.000 1.067 114 Y CB 1.503 39.926 38.460 -0.063 0.000 1.199 114 Y HN -0.228 nan 8.280 nan 0.000 0.450 115 W N 1.005 122.378 121.300 0.120 0.000 2.781 115 W HA 0.695 5.357 4.660 0.003 0.000 0.345 115 W C 0.284 176.859 176.519 0.093 0.000 1.085 115 W CA -1.173 56.209 57.345 0.062 0.000 1.198 115 W CB 1.428 30.877 29.460 -0.018 0.000 1.423 115 W HN 0.660 nan 8.180 nan 0.000 0.532 116 G N 1.121 110.112 108.800 0.318 0.000 2.562 116 G HA2 0.256 4.218 3.960 0.003 0.000 0.275 116 G HA3 0.256 4.218 3.960 0.003 0.000 0.275 116 G C 0.676 175.807 174.900 0.385 0.000 1.196 116 G CA -0.376 44.883 45.100 0.264 0.000 0.908 116 G HN 0.490 nan 8.290 nan 0.000 0.524 117 Q N -0.100 119.864 119.800 0.274 0.000 2.230 117 Q HA 0.186 4.527 4.340 0.003 0.000 0.202 117 Q C 0.962 177.150 176.000 0.313 0.000 0.963 117 Q CA 1.066 57.031 55.803 0.269 0.000 0.866 117 Q CB -0.637 28.198 28.738 0.161 0.000 0.931 117 Q HN 1.903 nan 8.270 nan 0.000 0.452 118 G N 1.022 109.962 108.800 0.233 0.000 2.788 118 G HA2 -0.063 3.899 3.960 0.003 0.000 0.686 118 G HA3 -0.063 3.899 3.960 0.003 0.000 0.686 118 G C -0.464 174.448 174.900 0.021 0.000 1.147 118 G CA -0.315 44.779 45.100 -0.010 0.000 0.755 118 G HN 0.570 nan 8.290 nan 0.000 0.634 119 T N -0.069 114.516 114.554 0.051 0.000 2.888 119 T HA 0.743 5.095 4.350 0.003 0.000 0.284 119 T C 0.314 175.046 174.700 0.053 0.000 1.017 119 T CA -0.938 61.196 62.100 0.057 0.000 1.022 119 T CB 2.335 71.243 68.868 0.066 0.000 1.013 119 T HN 1.098 nan 8.240 nan 0.000 0.465 120 L N 2.773 124.024 121.223 0.046 0.000 2.275 120 L HA 0.585 4.926 4.340 0.003 0.000 0.288 120 L C -1.128 175.777 176.870 0.058 0.000 1.046 120 L CA -0.906 53.976 54.840 0.070 0.000 0.805 120 L CB 1.091 43.190 42.059 0.065 0.000 1.193 120 L HN 0.580 nan 8.230 nan 0.000 0.426 121 V N 3.978 123.946 119.914 0.090 0.000 2.313 121 V HA 0.270 4.392 4.120 0.003 0.000 0.278 121 V C 0.154 176.301 176.094 0.089 0.000 1.017 121 V CA -0.427 61.883 62.300 0.017 0.000 0.823 121 V CB 1.387 33.113 31.823 -0.160 0.000 1.010 121 V HN 0.744 nan 8.190 nan 0.000 0.443 122 T N 4.633 119.241 114.554 0.090 0.000 2.743 122 T HA 0.356 4.708 4.350 0.003 0.000 0.292 122 T C 0.107 174.873 174.700 0.110 0.000 0.972 122 T CA -0.155 62.025 62.100 0.132 0.000 0.967 122 T CB 1.291 70.282 68.868 0.205 0.000 0.926 122 T HN 0.322 nan 8.240 nan 0.000 0.459 123 V N 4.047 124.015 119.914 0.090 0.000 2.180 123 V HA 0.373 4.495 4.120 0.003 0.000 0.265 123 V C 0.380 176.503 176.094 0.049 0.000 1.214 123 V CA -0.300 62.040 62.300 0.067 0.000 1.130 123 V CB 0.241 32.102 31.823 0.063 0.000 1.266 123 V HN 0.850 nan 8.190 nan 0.000 0.473 124 S N 1.769 117.519 115.700 0.084 0.000 2.607 124 S HA 0.555 5.027 4.470 0.003 0.000 0.303 124 S C 0.799 175.457 174.600 0.097 0.000 1.086 124 S CA 0.079 58.309 58.200 0.050 0.000 0.995 124 S CB 2.074 65.267 63.200 -0.011 0.000 1.084 124 S HN 0.669 nan 8.310 nan 0.000 0.507 125 S N 1.487 117.223 115.700 0.059 0.000 2.601 125 S HA 0.605 5.077 4.470 0.003 0.000 0.244 125 S C 0.275 174.933 174.600 0.096 0.000 1.001 125 S CA -0.260 57.981 58.200 0.068 0.000 0.984 125 S CB 0.060 63.278 63.200 0.029 0.000 0.842 125 S HN 0.887 nan 8.310 nan 0.000 0.474 126 A N 1.263 124.194 122.820 0.186 0.000 2.269 126 A HA 0.849 5.171 4.320 0.003 0.000 0.319 126 A C 0.158 177.941 177.584 0.331 0.000 1.110 126 A CA -0.613 51.571 52.037 0.244 0.000 0.847 126 A CB 0.969 20.081 19.000 0.186 0.000 1.161 126 A HN 0.385 nan 8.150 nan 0.000 0.497 127 S N -0.327 115.496 115.700 0.204 0.000 2.593 127 S HA 0.488 4.960 4.470 0.003 0.000 0.297 127 S C -0.062 174.521 174.600 -0.029 0.000 1.112 127 S CA -0.472 57.755 58.200 0.044 0.000 1.043 127 S CB 1.379 64.597 63.200 0.030 0.000 1.054 127 S HN 0.697 nan 8.310 nan 0.000 0.516 128 T N 3.013 117.467 114.554 -0.166 0.000 2.831 128 T HA 0.139 4.491 4.350 0.003 0.000 0.291 128 T C 0.013 174.704 174.700 -0.014 0.000 0.981 128 T CA 0.582 62.592 62.100 -0.150 0.000 1.174 128 T CB -0.316 68.482 68.868 -0.117 0.000 0.929 128 T HN 0.476 nan 8.240 nan 0.000 0.532 129 K N 2.265 122.688 120.400 0.038 0.000 2.468 129 K HA 0.589 4.910 4.320 0.003 0.000 0.252 129 K C 0.308 176.857 176.600 -0.085 0.000 0.932 129 K CA -0.784 55.513 56.287 0.017 0.000 0.794 129 K CB 1.545 34.081 32.500 0.059 0.000 1.241 129 K HN 0.653 nan 8.250 nan 0.000 0.428 130 G N 3.329 112.049 108.800 -0.134 0.000 2.569 130 G HA2 0.281 4.243 3.960 0.003 0.000 0.249 130 G HA3 0.281 4.243 3.960 0.003 0.000 0.249 130 G C -2.396 172.397 174.900 -0.178 0.000 1.216 130 G CA -0.972 43.968 45.100 -0.267 0.000 0.845 130 G HN 0.473 nan 8.290 nan 0.000 0.568 131 P HA 0.261 nan 4.420 nan 0.000 0.282 131 P C -0.242 176.976 177.300 -0.137 0.000 1.249 131 P CA -0.423 62.619 63.100 -0.097 0.000 0.806 131 P CB 1.617 33.189 31.700 -0.214 0.000 0.984 132 S N 0.491 116.108 115.700 -0.138 0.000 2.584 132 S HA 0.369 4.841 4.470 0.003 0.000 0.273 132 S C -0.114 174.180 174.600 -0.510 0.000 1.311 132 S CA -0.408 57.577 58.200 -0.360 0.000 1.034 132 S CB 0.346 63.313 63.200 -0.388 0.000 0.939 132 S HN 0.235 nan 8.310 nan 0.000 0.513 133 V N 4.372 123.874 119.914 -0.686 0.000 2.419 133 V HA 0.426 4.548 4.120 0.003 0.000 0.287 133 V C -1.325 174.465 176.094 -0.506 0.000 1.017 133 V CA -0.551 61.461 62.300 -0.479 0.000 0.844 133 V CB 0.414 32.081 31.823 -0.259 0.000 1.011 133 V HN 0.708 nan 8.190 nan 0.000 0.429 134 F N 6.207 126.178 119.950 0.034 0.000 2.450 134 F HA 0.674 5.203 4.527 0.003 0.000 0.332 134 F C -2.038 173.798 175.800 0.059 0.000 1.093 134 F CA -3.026 54.999 58.000 0.042 0.000 1.003 134 F CB 1.582 40.609 39.000 0.044 0.000 1.151 134 F HN 0.243 nan 8.300 nan 0.000 0.474 135 P HA 0.225 nan 4.420 nan 0.000 0.279 135 P C -0.824 176.587 177.300 0.185 0.000 1.239 135 P CA -0.224 62.993 63.100 0.195 0.000 0.789 135 P CB 1.282 33.080 31.700 0.163 0.000 0.933 136 L N 2.300 123.631 121.223 0.181 0.000 2.397 136 L HA 0.374 4.716 4.340 0.003 0.000 0.263 136 L C 1.031 177.965 176.870 0.106 0.000 1.136 136 L CA -0.857 54.064 54.840 0.136 0.000 1.019 136 L CB 0.050 42.193 42.059 0.140 0.000 1.352 136 L HN 0.376 nan 8.230 nan 0.000 0.420 137 A N 4.467 127.341 122.820 0.091 0.000 2.567 137 A HA 0.225 4.547 4.320 0.003 0.000 0.240 137 A C -1.898 175.714 177.584 0.047 0.000 1.053 137 A CA -0.689 51.392 52.037 0.073 0.000 0.755 137 A CB -0.442 18.597 19.000 0.064 0.000 0.978 137 A HN 0.422 nan 8.150 nan 0.000 0.507 138 P HA 0.087 nan 4.420 nan 0.000 0.263 138 P C 0.198 177.507 177.300 0.014 0.000 1.601 138 P CA 0.165 63.270 63.100 0.008 0.000 1.161 138 P CB 0.074 31.767 31.700 -0.012 0.000 1.730 139 S N 2.075 117.783 115.700 0.014 0.000 2.632 139 S HA 0.168 4.640 4.470 0.003 0.000 0.267 139 S C 1.480 176.085 174.600 0.008 0.000 1.193 139 S CA 0.145 58.353 58.200 0.014 0.000 1.003 139 S CB 0.188 63.397 63.200 0.014 0.000 1.073 139 S HN 0.308 nan 8.310 nan 0.000 0.553 140 S N -0.521 115.184 115.700 0.008 0.000 2.607 140 S HA 0.183 4.654 4.470 0.003 0.000 0.224 140 S C 0.736 175.338 174.600 0.004 0.000 0.969 140 S CA -0.078 58.125 58.200 0.006 0.000 0.927 140 S CB -0.510 62.694 63.200 0.006 0.000 0.772 140 S HN 0.691 nan 8.310 nan 0.000 0.533 141 K N 1.507 121.910 120.400 0.005 0.000 2.455 141 K HA 0.195 4.516 4.320 0.003 0.000 0.206 141 K C 0.346 176.949 176.600 0.004 0.000 1.027 141 K CA 0.338 56.628 56.287 0.004 0.000 1.113 141 K CB 0.720 33.223 32.500 0.005 0.000 0.850 141 K HN 0.473 nan 8.250 nan 0.000 0.503 142 S N -0.555 115.146 115.700 0.002 0.000 2.901 142 S HA 0.124 4.596 4.470 0.003 0.000 0.248 142 S C -0.304 174.291 174.600 -0.008 0.000 1.021 142 S CA -0.521 57.680 58.200 0.000 0.000 1.090 142 S CB 0.791 63.992 63.200 0.002 0.000 1.039 142 S HN -0.025 nan 8.310 nan 0.000 0.514 143 T N 1.149 115.700 114.554 -0.006 0.000 2.916 143 T HA 0.706 5.058 4.350 0.003 0.000 0.298 143 T C -1.642 173.054 174.700 -0.006 0.000 1.031 143 T CA -0.236 61.858 62.100 -0.010 0.000 0.993 143 T CB 1.919 70.782 68.868 -0.007 0.000 1.045 143 T HN 0.295 nan 8.240 nan 0.000 0.454 144 S N 2.759 118.453 115.700 -0.009 0.000 2.619 144 S HA 0.685 5.156 4.470 0.003 0.000 0.280 144 S C 0.557 175.153 174.600 -0.007 0.000 1.150 144 S CA 0.700 58.897 58.200 -0.005 0.000 0.978 144 S CB 0.638 63.836 63.200 -0.003 0.000 1.041 144 S HN 1.661 nan 8.310 nan 0.000 0.485 145 G N 3.988 112.785 108.800 -0.005 0.000 2.583 145 G HA2 -0.216 3.746 3.960 0.003 0.000 0.292 145 G HA3 -0.216 3.746 3.960 0.003 0.000 0.292 145 G C 0.782 175.678 174.900 -0.006 0.000 1.203 145 G CA 0.280 45.377 45.100 -0.005 0.000 0.987 145 G HN 1.779 nan 8.290 nan 0.000 0.554 146 G N -0.199 108.596 108.800 -0.007 0.000 3.314 146 G HA2 0.475 4.437 3.960 0.003 0.000 0.238 146 G HA3 0.475 4.437 3.960 0.003 0.000 0.238 146 G C 0.384 175.276 174.900 -0.013 0.000 1.184 146 G CA 1.436 46.532 45.100 -0.007 0.000 0.806 146 G HN 0.860 nan 8.290 nan 0.000 0.536 147 T N 0.458 115.001 114.554 -0.019 0.000 2.856 147 T HA 0.685 5.036 4.350 0.003 0.000 0.283 147 T C -0.552 174.126 174.700 -0.036 0.000 1.008 147 T CA -0.154 61.927 62.100 -0.032 0.000 0.997 147 T CB 1.935 70.783 68.868 -0.033 0.000 0.992 147 T HN 0.287 nan 8.240 nan 0.000 0.454 148 A N 1.771 124.556 122.820 -0.058 0.000 2.422 148 A HA 0.879 5.201 4.320 0.003 0.000 0.302 148 A C -0.363 177.160 177.584 -0.102 0.000 1.041 148 A CA -0.791 51.209 52.037 -0.061 0.000 0.708 148 A CB 1.218 20.189 19.000 -0.050 0.000 1.257 148 A HN 1.028 nan 8.150 nan 0.000 0.414 149 A N 1.260 124.032 122.820 -0.080 0.000 2.279 149 A HA 0.894 5.216 4.320 0.003 0.000 0.303 149 A C -0.338 177.182 177.584 -0.108 0.000 1.108 149 A CA -0.096 51.880 52.037 -0.102 0.000 0.830 149 A CB 0.306 19.281 19.000 -0.041 0.000 1.106 149 A HN 2.153 nan 8.150 nan 0.000 0.493 150 L N -2.200 118.930 121.223 -0.155 0.000 2.933 150 L HA 1.034 5.375 4.340 0.003 0.000 0.271 150 L C -0.123 176.691 176.870 -0.092 0.000 1.071 150 L CA 0.139 54.917 54.840 -0.105 0.000 0.938 150 L CB 1.064 43.036 42.059 -0.146 0.000 1.534 150 L HN 1.848 nan 8.230 nan 0.000 0.396 151 G N -1.406 107.459 108.800 0.109 0.000 2.320 151 G HA2 0.535 4.496 3.960 0.003 0.000 0.297 151 G HA3 0.535 4.496 3.960 0.003 0.000 0.297 151 G C -1.528 173.633 174.900 0.435 0.000 1.344 151 G CA -0.194 45.145 45.100 0.398 0.000 0.851 151 G HN 1.732 nan 8.290 nan 0.000 0.567 152 c N -0.812 118.052 118.600 0.439 0.000 2.498 152 c HA 0.834 5.406 4.570 0.003 0.000 0.316 152 c C -0.138 174.069 174.090 0.195 0.000 1.209 152 c CA -1.248 55.223 56.329 0.236 0.000 1.518 152 c CB 0.569 43.135 42.510 0.093 0.000 2.147 152 c HN 1.112 nan 8.230 nan 0.000 0.483 153 L N 3.817 125.158 121.223 0.198 0.000 2.313 153 L HA 0.583 4.925 4.340 0.003 0.000 0.282 153 L C -0.165 176.791 176.870 0.143 0.000 1.092 153 L CA -0.054 54.908 54.840 0.203 0.000 0.831 153 L CB 0.994 43.212 42.059 0.266 0.000 1.159 153 L HN 0.702 nan 8.230 nan 0.000 0.442 154 V N 6.417 126.408 119.914 0.130 0.000 2.259 154 V HA 0.382 4.503 4.120 0.003 0.000 0.267 154 V C 0.321 176.539 176.094 0.207 0.000 1.051 154 V CA -0.602 61.743 62.300 0.076 0.000 0.830 154 V CB 0.327 32.160 31.823 0.016 0.000 1.080 154 V HN 0.730 nan 8.190 nan 0.000 0.467 155 K N 2.384 122.891 120.400 0.179 0.000 2.156 155 K HA 0.360 4.682 4.320 0.003 0.000 0.250 155 K C -0.582 176.168 176.600 0.249 0.000 0.955 155 K CA -0.605 55.832 56.287 0.250 0.000 0.855 155 K CB 1.022 33.696 32.500 0.290 0.000 1.101 155 K HN 0.630 nan 8.250 nan 0.000 0.434 156 D N 1.948 122.470 120.400 0.204 0.000 3.082 156 D HA -0.232 4.409 4.640 0.003 0.000 0.234 156 D C -1.149 175.266 176.300 0.191 0.000 1.159 156 D CA 1.278 55.355 54.000 0.128 0.000 0.875 156 D CB -1.171 39.694 40.800 0.108 0.000 0.946 156 D HN 0.494 nan 8.370 nan 0.000 0.411 157 Y N -1.047 119.320 120.300 0.112 0.000 2.644 157 Y HA 0.821 5.373 4.550 0.003 0.000 0.338 157 Y C -1.360 174.751 175.900 0.351 0.000 1.119 157 Y CA -1.747 56.422 58.100 0.114 0.000 1.060 157 Y CB 1.629 40.092 38.460 0.006 0.000 1.294 157 Y HN 0.005 nan 8.280 nan 0.000 0.472 158 F N 2.356 122.474 119.950 0.280 0.000 2.686 158 F HA 0.552 5.081 4.527 0.002 0.000 0.315 158 F C -3.321 172.694 175.800 0.359 0.000 1.088 158 F CA -2.365 55.791 58.000 0.261 0.000 1.034 158 F CB 1.525 40.530 39.000 0.009 0.000 1.280 158 F HN 0.471 nan 8.300 nan 0.000 0.463 159 P HA 0.296 nan 4.420 nan 0.000 0.306 159 P C -0.751 176.940 177.300 0.651 0.000 1.309 159 P CA -0.195 63.369 63.100 0.773 0.000 0.759 159 P CB 1.289 33.170 31.700 0.302 0.000 1.314 160 E N 0.059 120.546 120.200 0.478 0.000 2.392 160 E HA 0.227 4.579 4.350 0.003 0.000 0.256 160 E C -1.745 174.908 176.600 0.088 0.000 1.145 160 E CA -1.155 55.390 56.400 0.241 0.000 0.929 160 E CB -0.319 29.375 29.700 -0.010 0.000 0.998 160 E HN 0.461 nan 8.360 nan 0.000 0.442 161 P HA 0.374 nan 4.420 nan 0.000 0.317 161 P C -1.099 176.181 177.300 -0.033 0.000 1.301 161 P CA -0.565 62.550 63.100 0.025 0.000 0.799 161 P CB 1.024 32.717 31.700 -0.012 0.000 1.344 162 V N -0.460 119.434 119.914 -0.033 0.000 2.760 162 V HA 0.462 4.584 4.120 0.003 0.000 0.309 162 V C 0.085 176.132 176.094 -0.079 0.000 1.077 162 V CA -0.483 61.746 62.300 -0.120 0.000 0.910 162 V CB 1.881 33.523 31.823 -0.301 0.000 1.008 162 V HN 0.864 nan 8.190 nan 0.000 0.424 163 T N 1.725 116.230 114.554 -0.081 0.000 2.902 163 T HA 0.858 5.210 4.350 0.003 0.000 0.283 163 T C -0.798 173.852 174.700 -0.083 0.000 1.009 163 T CA -0.637 61.427 62.100 -0.061 0.000 1.051 163 T CB 1.763 70.600 68.868 -0.051 0.000 0.999 163 T HN 0.402 nan 8.240 nan 0.000 0.474 164 V N 2.457 122.329 119.914 -0.071 0.000 2.841 164 V HA 0.832 4.953 4.120 0.003 0.000 0.310 164 V C -0.231 175.793 176.094 -0.116 0.000 1.090 164 V CA -0.699 61.523 62.300 -0.129 0.000 0.930 164 V CB 2.233 33.988 31.823 -0.114 0.000 1.014 164 V HN 1.370 nan 8.190 nan 0.000 0.425 165 S N 1.853 117.417 115.700 -0.227 0.000 2.638 165 S HA 0.806 5.277 4.470 0.003 0.000 0.274 165 S C -2.049 172.356 174.600 -0.323 0.000 1.157 165 S CA -0.860 57.265 58.200 -0.126 0.000 0.826 165 S CB 1.834 65.007 63.200 -0.045 0.000 1.139 165 S HN 0.528 nan 8.310 nan 0.000 0.474 166 W N 1.153 122.464 121.300 0.019 0.000 2.600 166 W HA 0.568 5.230 4.660 0.003 0.000 0.325 166 W C -0.340 176.207 176.519 0.045 0.000 1.034 166 W CA -0.224 57.148 57.345 0.044 0.000 1.226 166 W CB 0.891 30.384 29.460 0.056 0.000 1.379 166 W HN 0.835 nan 8.180 nan 0.000 0.466 167 N N 2.381 121.212 118.700 0.219 0.000 2.696 167 N HA -0.252 4.490 4.740 0.003 0.000 0.256 167 N C 0.494 176.048 175.510 0.074 0.000 1.031 167 N CA 1.554 54.682 53.050 0.130 0.000 0.730 167 N CB -1.671 36.904 38.487 0.147 0.000 0.894 167 N HN 0.606 nan 8.380 nan 0.000 0.544 168 S N -3.222 112.497 115.700 0.032 0.000 2.675 168 S HA -0.232 4.240 4.470 0.003 0.000 0.258 168 S C 1.274 175.889 174.600 0.026 0.000 1.282 168 S CA 2.335 60.543 58.200 0.013 0.000 1.471 168 S CB -1.367 61.840 63.200 0.011 0.000 1.848 168 S HN 1.926 nan 8.310 nan 0.000 0.655 169 G N -0.417 108.419 108.800 0.061 0.000 2.164 169 G HA2 0.180 4.142 3.960 0.003 0.000 0.154 169 G HA3 0.180 4.142 3.960 0.003 0.000 0.154 169 G C 0.525 175.466 174.900 0.068 0.000 1.014 169 G CA 0.802 45.943 45.100 0.067 0.000 0.683 169 G HN 1.531 nan 8.290 nan 0.000 0.500 170 A N -0.770 122.094 122.820 0.074 0.000 2.123 170 A HA 0.632 4.953 4.320 0.003 0.000 0.214 170 A C 0.999 178.627 177.584 0.074 0.000 1.152 170 A CA 1.342 53.415 52.037 0.060 0.000 0.728 170 A CB 0.137 19.165 19.000 0.047 0.000 0.814 170 A HN 1.212 nan 8.150 nan 0.000 0.464 171 L N 0.962 122.256 121.223 0.118 0.000 2.294 171 L HA 0.511 4.852 4.340 0.003 0.000 0.283 171 L C 0.734 177.663 176.870 0.098 0.000 1.015 171 L CA 0.883 55.793 54.840 0.115 0.000 0.831 171 L CB 1.370 43.539 42.059 0.185 0.000 1.217 171 L HN 0.231 nan 8.230 nan 0.000 0.420 172 T N -1.447 113.127 114.554 0.034 0.000 2.993 172 T HA 0.213 4.564 4.350 0.003 0.000 0.260 172 T C 0.711 175.379 174.700 -0.053 0.000 0.939 172 T CA -0.017 62.090 62.100 0.012 0.000 0.886 172 T CB -0.081 68.801 68.868 0.023 0.000 1.209 172 T HN 0.390 nan 8.240 nan 0.000 0.518 173 S N 1.571 117.235 115.700 -0.061 0.000 2.498 173 S HA 0.471 4.943 4.470 0.003 0.000 0.281 173 S C 1.476 175.975 174.600 -0.169 0.000 1.265 173 S CA 0.663 58.808 58.200 -0.091 0.000 1.071 173 S CB 0.000 63.163 63.200 -0.062 0.000 0.894 173 S HN 1.122 nan 8.310 nan 0.000 0.491 174 G N 2.548 111.215 108.800 -0.221 0.000 2.143 174 G HA2 -0.229 3.733 3.960 0.003 0.000 0.248 174 G HA3 -0.229 3.733 3.960 0.003 0.000 0.248 174 G C 0.064 174.636 174.900 -0.547 0.000 0.991 174 G CA 0.043 44.929 45.100 -0.357 0.000 0.689 174 G HN 0.710 nan 8.290 nan 0.000 0.522 175 V N 2.461 122.107 119.914 -0.446 0.000 2.461 175 V HA 0.469 4.591 4.120 0.003 0.000 0.275 175 V C 0.189 176.035 176.094 -0.413 0.000 1.047 175 V CA -0.646 61.422 62.300 -0.387 0.000 0.955 175 V CB 1.136 32.871 31.823 -0.148 0.000 0.988 175 V HN 0.350 nan 8.190 nan 0.000 0.471 176 H N 2.395 121.380 119.070 -0.141 0.000 2.589 176 H HA 0.450 5.008 4.556 0.003 0.000 0.335 176 H C -0.285 174.889 175.328 -0.257 0.000 1.019 176 H CA -0.522 55.369 56.048 -0.262 0.000 1.213 176 H CB 1.901 31.406 29.762 -0.429 0.000 1.472 176 H HN 0.532 nan 8.280 nan 0.000 0.508 177 T N 5.062 119.565 114.554 -0.085 0.000 2.772 177 T HA 0.297 4.648 4.350 0.003 0.000 0.288 177 T C 0.279 174.935 174.700 -0.073 0.000 0.994 177 T CA -0.545 61.556 62.100 0.002 0.000 0.951 177 T CB 0.021 68.939 68.868 0.084 0.000 0.933 177 T HN 0.181 nan 8.240 nan 0.000 0.447 178 F N 3.584 123.604 119.950 0.117 0.000 2.418 178 F HA 0.357 4.885 4.527 0.002 0.000 0.341 178 F C -1.592 174.253 175.800 0.074 0.000 1.120 178 F CA -2.302 55.749 58.000 0.084 0.000 1.232 178 F CB -0.111 38.937 39.000 0.080 0.000 1.175 178 F HN 0.326 nan 8.300 nan 0.000 0.569 179 P HA 0.041 nan 4.420 nan 0.000 0.265 179 P C -0.673 176.717 177.300 0.150 0.000 1.187 179 P CA -0.093 63.093 63.100 0.145 0.000 0.766 179 P CB 0.311 32.082 31.700 0.118 0.000 0.820 180 A N 2.859 125.735 122.820 0.093 0.000 2.492 180 A HA 0.303 4.625 4.320 0.003 0.000 0.236 180 A C -0.200 177.432 177.584 0.080 0.000 1.078 180 A CA 0.187 52.272 52.037 0.081 0.000 0.773 180 A CB 0.074 19.023 19.000 -0.085 0.000 1.023 180 A HN 0.383 nan 8.150 nan 0.000 0.504 181 V N 2.322 122.323 119.914 0.145 0.000 2.525 181 V HA 0.253 4.374 4.120 0.003 0.000 0.299 181 V C -0.549 175.686 176.094 0.235 0.000 1.034 181 V CA -0.515 61.877 62.300 0.153 0.000 0.863 181 V CB 1.489 33.370 31.823 0.098 0.000 0.999 181 V HN 0.828 nan 8.190 nan 0.000 0.423 182 L N 5.729 127.096 121.223 0.239 0.000 2.485 182 L HA 0.299 4.641 4.340 0.003 0.000 0.279 182 L C 0.589 177.429 176.870 -0.050 0.000 1.124 182 L CA 0.868 55.744 54.840 0.060 0.000 0.888 182 L CB 0.348 42.414 42.059 0.010 0.000 1.217 182 L HN 0.708 nan 8.230 nan 0.000 0.464 183 Q N 1.750 121.487 119.800 -0.104 0.000 2.500 183 Q HA 0.100 4.442 4.340 0.003 0.000 0.215 183 Q C 1.275 177.210 176.000 -0.109 0.000 1.062 183 Q CA 0.533 56.288 55.803 -0.080 0.000 0.996 183 Q CB 0.765 29.463 28.738 -0.067 0.000 1.239 183 Q HN 0.836 nan 8.270 nan 0.000 0.578 184 S N -1.184 114.472 115.700 -0.073 0.000 2.470 184 S HA -0.120 4.351 4.470 0.003 0.000 0.225 184 S C 1.857 176.408 174.600 -0.081 0.000 1.006 184 S CA 0.786 58.943 58.200 -0.071 0.000 0.934 184 S CB -0.199 62.974 63.200 -0.044 0.000 0.778 184 S HN 0.654 nan 8.310 nan 0.000 0.517 185 S N 1.259 116.912 115.700 -0.079 0.000 2.440 185 S HA 0.186 4.657 4.470 0.003 0.000 0.238 185 S C 1.855 176.384 174.600 -0.118 0.000 1.010 185 S CA 1.431 59.585 58.200 -0.075 0.000 0.972 185 S CB -1.063 62.104 63.200 -0.055 0.000 0.774 185 S HN 1.557 nan 8.310 nan 0.000 0.501 186 G N 0.323 109.009 108.800 -0.189 0.000 2.259 186 G HA2 -0.167 3.795 3.960 0.003 0.000 0.217 186 G HA3 -0.167 3.795 3.960 0.003 0.000 0.217 186 G C 0.034 174.641 174.900 -0.489 0.000 1.001 186 G CA 0.060 44.983 45.100 -0.296 0.000 0.627 186 G HN 0.513 nan 8.290 nan 0.000 0.501 187 L N 0.169 121.175 121.223 -0.362 0.000 2.454 187 L HA 0.659 5.001 4.340 0.003 0.000 0.256 187 L C 1.017 177.587 176.870 -0.500 0.000 1.136 187 L CA -1.104 53.490 54.840 -0.410 0.000 0.804 187 L CB 0.279 42.251 42.059 -0.146 0.000 1.181 187 L HN 0.069 nan 8.230 nan 0.000 0.469 188 Y N -0.309 119.734 120.300 -0.430 0.000 2.418 188 Y HA 0.475 5.026 4.550 0.002 0.000 0.327 188 Y C 0.579 176.298 175.900 -0.300 0.000 1.309 188 Y CA -0.455 57.338 58.100 -0.511 0.000 1.423 188 Y CB 1.424 39.320 38.460 -0.940 0.000 1.423 188 Y HN 0.492 nan 8.280 nan 0.000 0.532 189 S N 0.409 116.200 115.700 0.151 0.000 2.558 189 S HA 0.720 5.192 4.470 0.003 0.000 0.277 189 S C -2.260 172.513 174.600 0.288 0.000 1.143 189 S CA -0.640 57.720 58.200 0.267 0.000 0.865 189 S CB 0.469 63.766 63.200 0.161 0.000 1.102 189 S HN 0.729 nan 8.310 nan 0.000 0.454 190 L N 0.655 122.059 121.223 0.302 0.000 2.869 190 L HA 0.953 5.294 4.340 0.003 0.000 0.265 190 L C -1.103 175.906 176.870 0.232 0.000 1.011 190 L CA -0.582 54.407 54.840 0.250 0.000 0.913 190 L CB 1.185 43.406 42.059 0.271 0.000 1.490 190 L HN 0.631 nan 8.230 nan 0.000 0.410 191 S N -0.471 115.387 115.700 0.264 0.000 2.549 191 S HA 0.871 5.343 4.470 0.003 0.000 0.280 191 S C -0.732 174.113 174.600 0.409 0.000 1.109 191 S CA -0.391 57.978 58.200 0.283 0.000 0.905 191 S CB 1.566 64.904 63.200 0.229 0.000 1.081 191 S HN 1.119 nan 8.310 nan 0.000 0.477 192 S N 0.978 116.899 115.700 0.369 0.000 2.472 192 S HA 0.794 5.266 4.470 0.003 0.000 0.303 192 S C -0.311 174.582 174.600 0.488 0.000 1.099 192 S CA -0.485 57.971 58.200 0.427 0.000 1.077 192 S CB 0.518 63.981 63.200 0.439 0.000 1.031 192 S HN 1.488 nan 8.310 nan 0.000 0.487 193 V N 2.257 122.361 119.914 0.317 0.000 3.074 193 V HA 1.018 5.139 4.120 0.003 0.000 0.314 193 V C -0.627 175.349 176.094 -0.195 0.000 1.117 193 V CA -0.673 61.698 62.300 0.118 0.000 1.014 193 V CB 1.396 33.344 31.823 0.209 0.000 1.057 193 V HN 0.813 nan 8.190 nan 0.000 0.438 194 V N 1.240 120.918 119.914 -0.394 0.000 3.178 194 V HA 0.872 4.993 4.120 0.003 0.000 0.302 194 V C -0.467 175.385 176.094 -0.402 0.000 1.262 194 V CA 0.480 62.458 62.300 -0.537 0.000 1.030 194 V CB 2.808 34.068 31.823 -0.939 0.000 1.074 194 V HN 1.513 nan 8.190 nan 0.000 0.438 195 T N 2.154 116.505 114.554 -0.338 0.000 2.887 195 T HA 0.891 5.242 4.350 0.003 0.000 0.288 195 T C -0.620 173.933 174.700 -0.245 0.000 1.021 195 T CA -0.296 61.658 62.100 -0.243 0.000 1.000 195 T CB 1.476 70.256 68.868 -0.147 0.000 1.034 195 T HN 1.772 nan 8.240 nan 0.000 0.467 196 V N -2.084 117.704 119.914 -0.210 0.000 3.216 196 V HA 0.798 4.920 4.120 0.003 0.000 0.302 196 V C -3.183 172.860 176.094 -0.085 0.000 1.286 196 V CA -2.935 59.268 62.300 -0.162 0.000 1.048 196 V CB 1.752 33.424 31.823 -0.253 0.000 1.081 196 V HN 0.747 nan 8.190 nan 0.000 0.442 197 P HA 0.198 nan 4.420 nan 0.000 0.267 197 P C 0.857 178.158 177.300 0.003 0.000 1.209 197 P CA 0.444 63.538 63.100 -0.009 0.000 0.763 197 P CB 1.249 32.956 31.700 0.011 0.000 0.816 198 S N 2.780 118.478 115.700 -0.004 0.000 2.380 198 S HA -0.200 4.272 4.470 0.003 0.000 0.229 198 S C 2.013 176.626 174.600 0.022 0.000 1.043 198 S CA 2.191 60.394 58.200 0.004 0.000 1.038 198 S CB -0.792 62.408 63.200 0.000 0.000 0.872 198 S HN 0.716 nan 8.310 nan 0.000 0.456 199 S N 2.298 118.011 115.700 0.021 0.000 2.374 199 S HA -0.178 4.293 4.470 0.003 0.000 0.227 199 S C 2.032 176.656 174.600 0.040 0.000 1.037 199 S CA 1.500 59.716 58.200 0.026 0.000 1.024 199 S CB -0.960 62.252 63.200 0.019 0.000 0.861 199 S HN 0.693 nan 8.310 nan 0.000 0.456 200 S N 2.287 118.022 115.700 0.058 0.000 2.474 200 S HA 0.086 4.558 4.470 0.003 0.000 0.235 200 S C 1.806 176.477 174.600 0.119 0.000 0.997 200 S CA 0.640 58.891 58.200 0.085 0.000 0.949 200 S CB -0.919 62.356 63.200 0.126 0.000 0.766 200 S HN 0.510 nan 8.310 nan 0.000 0.517 201 L N 1.029 122.327 121.223 0.124 0.000 2.089 201 L HA -0.125 4.216 4.340 0.003 0.000 0.213 201 L C 2.848 179.778 176.870 0.101 0.000 1.079 201 L CA 1.629 56.556 54.840 0.145 0.000 0.758 201 L CB -1.169 40.943 42.059 0.088 0.000 0.891 201 L HN 0.604 nan 8.230 nan 0.000 0.433 202 G N -2.322 106.515 108.800 0.061 0.000 2.494 202 G HA2 -0.188 3.773 3.960 0.003 0.000 0.216 202 G HA3 -0.188 3.773 3.960 0.003 0.000 0.216 202 G C 1.636 176.549 174.900 0.022 0.000 1.140 202 G CA 0.983 46.106 45.100 0.039 0.000 0.801 202 G HN 0.330 nan 8.290 nan 0.000 0.536 203 T N -1.135 113.428 114.554 0.015 0.000 3.021 203 T HA 0.118 4.470 4.350 0.003 0.000 0.245 203 T C 1.088 175.761 174.700 -0.045 0.000 1.028 203 T CA 0.494 62.589 62.100 -0.008 0.000 1.139 203 T CB -0.058 68.807 68.868 -0.005 0.000 0.884 203 T HN 0.243 nan 8.240 nan 0.000 0.457 204 Q N 1.965 121.723 119.800 -0.069 0.000 2.259 204 Q HA 0.414 4.755 4.340 0.003 0.000 0.249 204 Q C -0.873 174.894 176.000 -0.389 0.000 0.914 204 Q CA 0.026 55.693 55.803 -0.227 0.000 0.904 204 Q CB 1.289 29.868 28.738 -0.265 0.000 1.213 204 Q HN 0.224 nan 8.270 nan 0.000 0.428 205 T N 3.999 118.284 114.554 -0.448 0.000 2.907 205 T HA 0.491 4.842 4.350 0.003 0.000 0.284 205 T C -1.159 173.174 174.700 -0.612 0.000 1.004 205 T CA -0.058 61.827 62.100 -0.359 0.000 1.063 205 T CB 0.284 69.061 68.868 -0.151 0.000 0.992 205 T HN 0.413 nan 8.240 nan 0.000 0.483 206 Y N 1.553 121.921 120.300 0.112 0.000 2.354 206 Y HA 0.609 5.161 4.550 0.003 0.000 0.330 206 Y C -0.256 175.794 175.900 0.248 0.000 1.011 206 Y CA -1.130 57.092 58.100 0.204 0.000 1.099 206 Y CB 1.123 39.695 38.460 0.188 0.000 1.179 206 Y HN 0.442 nan 8.280 nan 0.000 0.442 207 I N 3.470 124.274 120.570 0.390 0.000 2.534 207 I HA 0.373 4.544 4.170 0.003 0.000 0.288 207 I C -0.840 175.244 176.117 -0.055 0.000 1.077 207 I CA -0.872 60.520 61.300 0.153 0.000 1.051 207 I CB 1.645 39.679 38.000 0.058 0.000 1.234 207 I HN 0.698 nan 8.210 nan 0.000 0.425 208 c N 2.546 120.895 118.600 -0.418 0.000 2.246 208 c HA 0.555 5.127 4.570 0.003 0.000 0.329 208 c C 0.031 173.822 174.090 -0.500 0.000 1.221 208 c CA -1.011 54.744 56.329 -0.958 0.000 1.697 208 c CB -1.304 40.241 42.510 -1.609 0.000 2.312 208 c HN 0.797 nan 8.230 nan 0.000 0.509 209 N N 2.170 120.635 118.700 -0.392 0.000 2.442 209 N HA 0.485 5.227 4.740 0.003 0.000 0.265 209 N C -0.792 174.577 175.510 -0.235 0.000 1.138 209 N CA -0.411 52.498 53.050 -0.235 0.000 0.956 209 N CB 1.112 39.507 38.487 -0.155 0.000 1.067 209 N HN 0.626 nan 8.380 nan 0.000 0.474 210 V N 2.407 122.209 119.914 -0.186 0.000 2.376 210 V HA 0.289 4.410 4.120 0.003 0.000 0.287 210 V C -0.327 175.700 176.094 -0.112 0.000 1.015 210 V CA -0.944 61.257 62.300 -0.165 0.000 0.834 210 V CB 0.893 32.607 31.823 -0.182 0.000 1.001 210 V HN 0.694 nan 8.190 nan 0.000 0.428 211 N N 2.787 121.432 118.700 -0.092 0.000 2.487 211 N HA 0.416 5.158 4.740 0.003 0.000 0.292 211 N C -0.756 174.745 175.510 -0.015 0.000 1.108 211 N CA -0.343 52.675 53.050 -0.052 0.000 0.956 211 N CB 1.427 39.881 38.487 -0.054 0.000 1.176 211 N HN 0.766 nan 8.380 nan 0.000 0.484 212 H N 2.083 121.095 119.070 -0.097 0.000 3.059 212 H HA 0.137 4.694 4.556 0.003 0.000 0.302 212 H C 0.222 175.526 175.328 -0.040 0.000 1.264 212 H CA -0.220 55.778 56.048 -0.084 0.000 1.615 212 H CB 0.531 30.228 29.762 -0.107 0.000 1.795 212 H HN 0.539 nan 8.280 nan 0.000 0.556 213 K N 2.390 122.698 120.400 -0.154 0.000 1.991 213 K HA -0.084 4.237 4.320 0.003 0.000 0.212 213 K C -1.003 175.559 176.600 -0.062 0.000 1.049 213 K CA 1.385 57.620 56.287 -0.087 0.000 0.932 213 K CB -0.795 31.650 32.500 -0.092 0.000 0.717 213 K HN 0.373 nan 8.250 nan 0.000 0.441 214 P HA -0.196 nan 4.420 nan 0.000 0.219 214 P C 0.875 178.238 177.300 0.105 0.000 1.149 214 P CA 1.753 64.815 63.100 -0.063 0.000 0.835 214 P CB -0.024 31.589 31.700 -0.145 0.000 0.778 215 S N -3.785 112.080 115.700 0.276 0.000 2.749 215 S HA 0.218 4.690 4.470 0.003 0.000 0.246 215 S C 0.765 175.433 174.600 0.114 0.000 1.023 215 S CA -0.218 58.100 58.200 0.197 0.000 1.012 215 S CB -0.982 62.321 63.200 0.171 0.000 0.942 215 S HN -0.050 nan 8.310 nan 0.000 0.531 216 N N 1.531 120.283 118.700 0.087 0.000 2.666 216 N HA -0.154 4.587 4.740 0.003 0.000 0.248 216 N C -0.676 174.855 175.510 0.036 0.000 1.118 216 N CA 1.369 54.444 53.050 0.041 0.000 0.722 216 N CB -1.821 36.678 38.487 0.019 0.000 1.050 216 N HN 0.653 nan 8.380 nan 0.000 0.550 217 T N 0.406 114.998 114.554 0.063 0.000 2.909 217 T HA 0.443 4.795 4.350 0.003 0.000 0.289 217 T C 0.295 174.998 174.700 0.005 0.000 1.005 217 T CA -0.266 61.844 62.100 0.017 0.000 1.084 217 T CB 1.799 70.655 68.868 -0.020 0.000 0.975 217 T HN 0.268 nan 8.240 nan 0.000 0.509 218 K N 2.527 122.912 120.400 -0.026 0.000 2.731 218 K HA 0.491 4.812 4.320 0.003 0.000 0.257 218 K C -1.728 174.837 176.600 -0.059 0.000 1.032 218 K CA -0.469 55.794 56.287 -0.040 0.000 0.983 218 K CB 0.524 33.005 32.500 -0.032 0.000 1.248 218 K HN 0.383 nan 8.250 nan 0.000 0.484 219 V N 2.331 122.196 119.914 -0.082 0.000 2.815 219 V HA 0.612 4.734 4.120 0.003 0.000 0.314 219 V C -0.888 175.142 176.094 -0.107 0.000 1.064 219 V CA -0.788 61.456 62.300 -0.094 0.000 0.952 219 V CB 2.124 33.876 31.823 -0.117 0.000 1.020 219 V HN 0.746 nan 8.190 nan 0.000 0.439 220 D N 1.549 121.893 120.400 -0.094 0.000 2.330 220 D HA 0.377 5.018 4.640 0.003 0.000 0.249 220 D C -0.649 175.604 176.300 -0.077 0.000 1.306 220 D CA -0.491 53.450 54.000 -0.099 0.000 0.956 220 D CB 1.282 42.037 40.800 -0.074 0.000 1.261 220 D HN 0.415 nan 8.370 nan 0.000 0.544 221 K N 1.378 121.723 120.400 -0.093 0.000 2.205 221 K HA 0.281 4.603 4.320 0.003 0.000 0.279 221 K C -0.331 176.266 176.600 -0.006 0.000 1.027 221 K CA -0.637 55.624 56.287 -0.044 0.000 0.932 221 K CB 0.884 33.358 32.500 -0.043 0.000 1.032 221 K HN 0.094 nan 8.250 nan 0.000 0.466 222 K N 4.757 125.181 120.400 0.039 0.000 2.263 222 K HA 0.201 4.523 4.320 0.003 0.000 0.282 222 K C -0.988 175.692 176.600 0.133 0.000 1.089 222 K CA -0.690 55.650 56.287 0.089 0.000 0.907 222 K CB 0.572 33.114 32.500 0.071 0.000 1.148 222 K HN 0.431 nan 8.250 nan 0.000 0.470 223 V N 3.661 123.701 119.914 0.210 0.000 2.637 223 V HA 0.217 4.339 4.120 0.003 0.000 0.296 223 V C 0.084 176.301 176.094 0.205 0.000 1.046 223 V CA -0.041 62.395 62.300 0.227 0.000 1.066 223 V CB 0.887 32.906 31.823 0.326 0.000 0.968 223 V HN 0.880 nan 8.190 nan 0.000 0.483 224 E N 4.093 124.384 120.200 0.152 0.000 2.378 224 E HA 0.406 4.757 4.350 0.003 0.000 0.283 224 E C -2.958 173.699 176.600 0.095 0.000 0.979 224 E CA -1.835 54.642 56.400 0.128 0.000 0.795 224 E CB 2.540 32.303 29.700 0.106 0.000 1.221 224 E HN 0.471 nan 8.360 nan 0.000 0.428 225 P HA -0.022 nan 4.420 nan 0.000 0.263 225 P C -0.870 176.461 177.300 0.052 0.000 1.195 225 P CA 0.264 63.399 63.100 0.060 0.000 0.762 225 P CB 0.227 31.959 31.700 0.053 0.000 0.799 226 K N 0.000 120.427 120.400 0.045 0.000 2.780 226 K HA 0.000 4.322 4.320 0.003 0.000 0.191 226 K CA 0.000 56.310 56.287 0.038 0.000 0.838 226 K CB 0.000 32.521 32.500 0.035 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543