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 1vlf_1_R DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 2.428 122.586 120.200 -0.069 0.000 2.383 2 E HA 0.276 4.616 4.350 -0.017 0.000 0.264 2 E C -0.821 175.668 176.600 -0.185 0.000 1.050 2 E CA 0.284 56.623 56.400 -0.101 0.000 0.896 2 E CB 1.071 30.692 29.700 -0.132 0.000 0.982 2 E HN 0.575 nan 8.360 nan 0.000 0.424 3 Q N 1.503 121.198 119.800 -0.175 0.000 2.433 3 Q HA 0.321 4.651 4.340 -0.017 0.000 0.279 3 Q C -1.302 174.390 176.000 -0.512 0.000 1.105 3 Q CA -0.810 54.785 55.803 -0.346 0.000 0.815 3 Q CB 1.747 30.290 28.738 -0.325 0.000 1.403 3 Q HN 0.512 nan 8.270 nan 0.000 0.435 4 Y N 0.433 120.463 120.300 -0.450 0.000 2.301 4 Y HA 0.364 4.904 4.550 -0.017 0.000 0.325 4 Y C -0.638 174.829 175.900 -0.722 0.000 1.203 4 Y CA 0.001 57.807 58.100 -0.490 0.000 1.255 4 Y CB 0.785 39.059 38.460 -0.311 0.000 1.232 4 Y HN 0.470 nan 8.280 nan 0.000 0.501 5 Y N 1.865 122.086 120.300 -0.131 0.000 2.562 5 Y HA 0.504 5.044 4.550 -0.017 0.000 0.345 5 Y C -0.537 175.330 175.900 -0.055 0.000 1.045 5 Y CA -1.247 56.840 58.100 -0.021 0.000 1.028 5 Y CB 2.156 40.620 38.460 0.007 0.000 1.297 5 Y HN 0.453 nan 8.280 nan 0.000 0.463 6 M N 2.556 122.325 119.600 0.281 0.000 2.327 6 M HA 0.761 5.231 4.480 -0.017 0.000 0.298 6 M C -2.284 174.146 176.300 0.218 0.000 1.065 6 M CA -0.774 54.697 55.300 0.284 0.000 0.916 6 M CB 1.536 34.341 32.600 0.342 0.000 1.630 6 M HN 0.467 nan 8.290 nan 0.000 0.442 7 V N 6.172 126.191 119.914 0.176 0.000 2.409 7 V HA 0.527 4.637 4.120 -0.017 0.000 0.291 7 V C -0.494 175.611 176.094 0.019 0.000 1.020 7 V CA -0.523 61.827 62.300 0.083 0.000 0.848 7 V CB 1.694 33.559 31.823 0.071 0.000 0.990 7 V HN 0.770 nan 8.190 nan 0.000 0.430 8 I N 3.612 124.105 120.570 -0.129 0.000 2.362 8 I HA 0.363 4.523 4.170 -0.017 0.000 0.289 8 I C -0.506 175.590 176.117 -0.035 0.000 0.994 8 I CA -0.371 60.820 61.300 -0.181 0.000 1.158 8 I CB 1.764 39.587 38.000 -0.295 0.000 1.315 8 I HN 0.513 nan 8.210 nan 0.000 0.451 9 D N 6.308 126.687 120.400 -0.035 0.000 2.411 9 D HA 0.148 4.778 4.640 -0.017 0.000 0.225 9 D C 0.971 177.290 176.300 0.032 0.000 1.156 9 D CA -0.192 53.828 54.000 0.032 0.000 0.874 9 D CB 1.550 42.376 40.800 0.042 0.000 1.034 9 D HN 0.254 nan 8.370 nan 0.000 0.502 10 V N 4.170 124.123 119.914 0.065 0.000 2.324 10 V HA -0.284 3.825 4.120 -0.017 0.000 0.250 10 V C 2.454 178.561 176.094 0.022 0.000 1.060 10 V CA 2.220 64.543 62.300 0.038 0.000 1.042 10 V CB -0.706 31.120 31.823 0.004 0.000 0.650 10 V HN 0.700 nan 8.190 nan 0.000 0.450 11 A N -0.915 121.906 122.820 0.002 0.000 2.178 11 A HA -0.189 4.121 4.320 -0.017 0.000 0.218 11 A C 2.150 179.763 177.584 0.048 0.000 1.157 11 A CA 1.580 53.620 52.037 0.006 0.000 0.689 11 A CB -0.343 18.665 19.000 0.012 0.000 0.787 11 A HN 0.598 nan 8.150 nan 0.000 0.465 12 K N -1.817 118.619 120.400 0.060 0.000 2.358 12 K HA 0.146 4.456 4.320 -0.017 0.000 0.197 12 K C -0.105 176.548 176.600 0.088 0.000 1.025 12 K CA -0.305 56.031 56.287 0.081 0.000 1.104 12 K CB 0.169 32.724 32.500 0.092 0.000 0.855 12 K HN 0.379 nan 8.250 nan 0.000 0.531 13 C N 2.619 121.979 119.300 0.100 0.000 2.585 13 C HA 0.066 4.516 4.460 -0.017 0.000 0.406 13 C C 1.405 176.528 174.990 0.221 0.000 1.312 13 C CA -0.049 59.046 59.018 0.128 0.000 1.924 13 C CB -0.006 27.844 27.740 0.183 0.000 2.578 13 C HN 0.564 nan 8.230 nan 0.000 0.580 14 Q N 1.622 121.477 119.800 0.090 0.000 2.189 14 Q HA 0.212 4.542 4.340 -0.017 0.000 0.223 14 Q C 0.151 175.998 176.000 -0.255 0.000 0.828 14 Q CA 0.160 56.001 55.803 0.065 0.000 0.967 14 Q CB 0.091 28.866 28.738 0.062 0.000 1.139 14 Q HN 0.742 nan 8.270 nan 0.000 0.497 15 D N 0.298 120.446 120.400 -0.421 0.000 2.723 15 D HA -0.194 4.436 4.640 -0.017 0.000 0.236 15 D C 0.469 176.621 176.300 -0.247 0.000 1.138 15 D CA 0.990 54.659 54.000 -0.552 0.000 0.676 15 D CB -1.358 38.668 40.800 -1.291 0.000 1.069 15 D HN 0.670 nan 8.370 nan 0.000 0.430 16 C N -1.380 117.850 119.300 -0.117 0.000 2.500 16 C HA 0.215 4.665 4.460 -0.017 0.000 0.273 16 C C 1.477 176.456 174.990 -0.017 0.000 1.428 16 C CA 0.245 59.231 59.018 -0.053 0.000 1.766 16 C CB -0.809 26.916 27.740 -0.025 0.000 1.817 16 C HN 0.634 nan 8.230 nan 0.000 0.543 17 N N 1.181 119.881 118.700 0.001 0.000 2.782 17 N HA -0.181 4.549 4.740 -0.017 0.000 0.251 17 N C 0.064 175.624 175.510 0.083 0.000 1.101 17 N CA 0.852 53.952 53.050 0.083 0.000 0.764 17 N CB -1.479 37.086 38.487 0.129 0.000 1.122 17 N HN 0.625 nan 8.380 nan 0.000 0.561 18 N N 0.481 119.208 118.700 0.045 0.000 2.223 18 N HA -0.048 4.682 4.740 -0.017 0.000 0.185 18 N C 1.771 177.304 175.510 0.038 0.000 1.016 18 N CA 1.518 54.579 53.050 0.019 0.000 0.863 18 N CB -0.270 38.216 38.487 -0.003 0.000 0.983 18 N HN 0.497 nan 8.380 nan 0.000 0.429 19 C N 0.116 119.475 119.300 0.099 0.000 2.504 19 C HA -0.101 4.349 4.460 -0.017 0.000 0.285 19 C C 2.351 177.425 174.990 0.140 0.000 1.225 19 C CA 0.063 59.150 59.018 0.114 0.000 1.755 19 C CB -1.614 26.247 27.740 0.202 0.000 2.065 19 C HN 0.372 nan 8.230 nan 0.000 0.452 20 F N 1.576 121.528 119.950 0.003 0.000 2.063 20 F HA -0.245 4.271 4.527 -0.017 0.000 0.298 20 F C 2.348 178.118 175.800 -0.050 0.000 1.105 20 F CA 2.129 60.117 58.000 -0.020 0.000 1.215 20 F CB -0.854 38.135 39.000 -0.019 0.000 0.972 20 F HN 0.089 nan 8.300 nan 0.000 0.483 21 M N 0.638 120.158 119.600 -0.135 0.000 2.213 21 M HA -0.015 4.455 4.480 -0.017 0.000 0.263 21 M C 2.429 178.621 176.300 -0.179 0.000 1.062 21 M CA 1.571 56.718 55.300 -0.256 0.000 1.105 21 M CB -1.616 30.899 32.600 -0.142 0.000 1.385 21 M HN 0.219 nan 8.290 nan 0.000 0.417 22 G N -1.427 107.319 108.800 -0.090 0.000 2.402 22 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.216 22 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.216 22 G C 1.707 176.546 174.900 -0.103 0.000 1.162 22 G CA 0.993 46.044 45.100 -0.081 0.000 0.777 22 G HN 0.504 nan 8.290 nan 0.000 0.539 23 C N 0.570 119.840 119.300 -0.049 0.000 2.442 23 C HA -0.013 4.436 4.460 -0.017 0.000 0.279 23 C C 3.072 177.991 174.990 -0.119 0.000 1.237 23 C CA 1.225 60.253 59.018 0.017 0.000 1.722 23 C CB -0.812 26.979 27.740 0.085 0.000 2.056 23 C HN 0.470 nan 8.230 nan 0.000 0.469 24 M N 0.382 119.837 119.600 -0.241 0.000 2.089 24 M HA -0.220 4.250 4.480 -0.017 0.000 0.257 24 M C 1.852 178.016 176.300 -0.226 0.000 1.071 24 M CA 2.384 57.501 55.300 -0.305 0.000 1.096 24 M CB -1.149 31.188 32.600 -0.439 0.000 1.330 24 M HN 0.443 nan 8.290 nan 0.000 0.403 25 D N 0.188 120.466 120.400 -0.203 0.000 2.149 25 D HA -0.216 4.414 4.640 -0.017 0.000 0.198 25 D C 1.819 178.027 176.300 -0.153 0.000 0.990 25 D CA 1.621 55.527 54.000 -0.157 0.000 0.839 25 D CB 0.034 40.757 40.800 -0.128 0.000 0.948 25 D HN 0.301 nan 8.370 nan 0.000 0.460 26 E N -1.288 118.779 120.200 -0.223 0.000 2.122 26 E HA -0.073 4.267 4.350 -0.017 0.000 0.190 26 E C 1.480 177.899 176.600 -0.301 0.000 0.977 26 E CA 1.159 57.370 56.400 -0.314 0.000 0.820 26 E CB 0.034 29.388 29.700 -0.576 0.000 0.770 26 E HN 0.487 nan 8.360 nan 0.000 0.462 27 H N -1.310 117.752 119.070 -0.014 0.000 2.855 27 H HA 0.173 4.719 4.556 -0.017 0.000 0.259 27 H C 1.434 176.662 175.328 -0.165 0.000 0.972 27 H CA 0.329 56.354 56.048 -0.039 0.000 1.213 27 H CB 0.436 30.082 29.762 -0.193 0.000 1.451 27 H HN 0.137 nan 8.280 nan 0.000 0.484 28 E N 1.575 121.697 120.200 -0.129 0.000 2.072 28 E HA -0.059 4.280 4.350 -0.017 0.000 0.191 28 E C 1.690 178.206 176.600 -0.140 0.000 0.985 28 E CA 0.619 56.917 56.400 -0.169 0.000 0.801 28 E CB 0.167 29.745 29.700 -0.204 0.000 0.750 28 E HN 0.364 nan 8.360 nan 0.000 0.452 29 L N 0.753 121.893 121.223 -0.138 0.000 2.640 29 L HA 0.128 4.458 4.340 -0.017 0.000 0.230 29 L C 0.046 176.802 176.870 -0.189 0.000 1.123 29 L CA -0.064 54.690 54.840 -0.144 0.000 0.900 29 L CB 0.262 42.244 42.059 -0.128 0.000 1.146 29 L HN -0.083 nan 8.230 nan 0.000 0.484 30 N N 0.566 119.131 118.700 -0.224 0.000 2.370 30 N HA 0.343 5.073 4.740 -0.017 0.000 0.303 30 N C -0.870 174.330 175.510 -0.517 0.000 1.103 30 N CA -0.338 52.441 53.050 -0.451 0.000 0.848 30 N CB 1.774 39.921 38.487 -0.565 0.000 1.235 30 N HN 0.022 nan 8.380 nan 0.000 0.496 31 E N 0.368 120.150 120.200 -0.697 0.000 2.199 31 E HA 0.346 4.686 4.350 -0.017 0.000 0.269 31 E C -0.982 175.214 176.600 -0.674 0.000 0.899 31 E CA -0.501 55.625 56.400 -0.458 0.000 0.772 31 E CB 1.728 31.279 29.700 -0.249 0.000 1.155 31 E HN 0.422 nan 8.360 nan 0.000 0.408 32 W N 3.844 125.147 121.300 0.003 0.000 2.443 32 W HA 0.315 4.965 4.660 -0.017 0.000 0.303 32 W C -2.320 174.292 176.519 0.155 0.000 0.991 32 W CA -2.133 55.226 57.345 0.024 0.000 1.522 32 W CB 0.983 30.351 29.460 -0.154 0.000 1.315 32 W HN 0.315 nan 8.180 nan 0.000 0.419 33 P HA -0.001 nan 4.420 nan 0.000 0.260 33 P C 1.038 178.462 177.300 0.206 0.000 1.172 33 P CA 1.947 65.161 63.100 0.189 0.000 0.760 33 P CB 0.628 32.404 31.700 0.126 0.000 0.773 34 G N 1.596 110.433 108.800 0.062 0.000 2.217 34 G HA2 -0.335 3.614 3.960 -0.017 0.000 0.246 34 G HA3 -0.335 3.614 3.960 -0.017 0.000 0.246 34 G C 0.494 175.210 174.900 -0.306 0.000 0.990 34 G CA 0.176 45.184 45.100 -0.152 0.000 0.627 34 G HN 0.516 nan 8.290 nan 0.000 0.522 35 Y N -0.449 119.939 120.300 0.147 0.000 2.769 35 Y HA 0.572 5.112 4.550 -0.017 0.000 0.266 35 Y C 1.361 177.319 175.900 0.096 0.000 1.091 35 Y CA 0.899 59.075 58.100 0.127 0.000 1.272 35 Y CB 0.829 39.366 38.460 0.129 0.000 1.469 35 Y HN 0.460 nan 8.280 nan 0.000 0.475 36 T N -0.448 114.297 114.554 0.318 0.000 2.907 36 T HA 0.684 5.024 4.350 -0.017 0.000 0.344 36 T C -1.469 173.360 174.700 0.213 0.000 1.675 36 T CA -0.301 61.929 62.100 0.217 0.000 1.076 36 T CB 0.709 69.701 68.868 0.206 0.000 1.483 36 T HN 0.311 nan 8.240 nan 0.000 0.487 37 A N 2.042 124.949 122.820 0.146 0.000 2.240 37 A HA 0.792 5.102 4.320 -0.017 0.000 0.292 37 A C 0.785 178.443 177.584 0.124 0.000 1.121 37 A CA 0.047 52.135 52.037 0.084 0.000 0.851 37 A CB 0.021 19.041 19.000 0.034 0.000 1.167 37 A HN 1.685 nan 8.150 nan 0.000 0.503 38 S N 0.299 116.018 115.700 0.031 0.000 2.568 38 S HA 0.284 4.744 4.470 -0.017 0.000 0.282 38 S C 0.349 174.971 174.600 0.037 0.000 1.338 38 S CA -0.172 58.037 58.200 0.014 0.000 1.045 38 S CB -0.029 63.126 63.200 -0.074 0.000 0.873 38 S HN 0.844 nan 8.310 nan 0.000 0.516 39 M N 1.971 121.550 119.600 -0.035 0.000 2.240 39 M HA 0.141 4.611 4.480 -0.017 0.000 0.333 39 M C 0.097 176.241 176.300 -0.260 0.000 1.110 39 M CA -0.161 55.038 55.300 -0.168 0.000 1.173 39 M CB 0.641 32.849 32.600 -0.654 0.000 1.458 39 M HN 0.922 nan 8.290 nan 0.000 0.458 40 Q N 3.489 123.018 119.800 -0.451 0.000 2.256 40 Q HA 0.277 4.607 4.340 -0.017 0.000 0.254 40 Q C -0.938 174.780 176.000 -0.471 0.000 0.916 40 Q CA -0.520 54.953 55.803 -0.550 0.000 0.932 40 Q CB 0.955 29.186 28.738 -0.845 0.000 1.207 40 Q HN 0.721 nan 8.270 nan 0.000 0.426 41 R N 1.944 122.287 120.500 -0.261 0.000 2.502 41 R HA 0.114 4.444 4.340 -0.017 0.000 0.292 41 R C 0.818 177.071 176.300 -0.079 0.000 0.998 41 R CA 1.409 57.413 56.100 -0.160 0.000 1.056 41 R CB 0.189 30.422 30.300 -0.110 0.000 0.939 41 R HN 1.052 nan 8.270 nan 0.000 0.411 42 G N 1.364 110.165 108.800 0.001 0.000 2.278 42 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.210 42 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.210 42 G C 0.053 175.043 174.900 0.149 0.000 1.000 42 G CA -0.477 44.685 45.100 0.103 0.000 0.635 42 G HN 0.725 nan 8.290 nan 0.000 0.495 43 H N 0.562 119.581 119.070 -0.085 0.000 2.757 43 H HA 0.475 5.021 4.556 -0.017 0.000 0.370 43 H C 0.589 175.663 175.328 -0.424 0.000 1.172 43 H CA 0.006 55.839 56.048 -0.358 0.000 1.426 43 H CB 0.461 30.080 29.762 -0.238 0.000 1.438 43 H HN 0.144 nan 8.280 nan 0.000 0.612 44 R N 2.597 122.601 120.500 -0.828 0.000 2.681 44 R HA -0.006 4.324 4.340 -0.017 0.000 0.277 44 R C -0.003 176.230 176.300 -0.110 0.000 1.563 44 R CA -0.372 55.481 56.100 -0.411 0.000 1.673 44 R CB 0.305 30.414 30.300 -0.318 0.000 1.258 44 R HN 0.674 nan 8.270 nan 0.000 0.650 45 W N 0.703 121.901 121.300 -0.169 0.000 2.325 45 W HA -0.139 4.511 4.660 -0.017 0.000 0.299 45 W C 0.958 177.513 176.519 0.061 0.000 1.215 45 W CA 0.626 57.980 57.345 0.015 0.000 1.244 45 W CB -0.137 29.345 29.460 0.037 0.000 1.140 45 W HN 0.219 nan 8.180 nan 0.000 0.523 46 M N 1.660 121.424 119.600 0.273 0.000 2.066 46 M HA 0.243 4.713 4.480 -0.017 0.000 0.340 46 M C -0.912 175.382 176.300 -0.011 0.000 1.053 46 M CA -0.415 54.989 55.300 0.174 0.000 0.983 46 M CB 0.383 33.115 32.600 0.220 0.000 1.520 46 M HN -0.222 nan 8.290 nan 0.000 0.428 47 N N 6.028 124.743 118.700 0.024 0.000 2.511 47 N HA 0.354 5.084 4.740 -0.017 0.000 0.249 47 N C -1.565 173.926 175.510 -0.031 0.000 0.971 47 N CA -0.261 52.761 53.050 -0.048 0.000 0.938 47 N CB 0.626 39.155 38.487 0.070 0.000 1.131 47 N HN 0.840 nan 8.380 nan 0.000 0.505 48 I N 3.138 123.656 120.570 -0.086 0.000 2.294 48 I HA 0.099 4.258 4.170 -0.017 0.000 0.295 48 I C 0.548 176.677 176.117 0.020 0.000 1.098 48 I CA -0.462 60.822 61.300 -0.028 0.000 1.277 48 I CB 0.407 38.380 38.000 -0.045 0.000 1.434 48 I HN 0.177 nan 8.210 nan 0.000 0.498 49 E N 7.236 127.448 120.200 0.019 0.000 2.354 49 E HA 0.317 4.657 4.350 -0.017 0.000 0.269 49 E C -0.282 176.504 176.600 0.311 0.000 1.036 49 E CA -0.225 56.247 56.400 0.120 0.000 0.876 49 E CB 1.053 30.787 29.700 0.056 0.000 1.009 49 E HN 0.472 nan 8.360 nan 0.000 0.416 50 R N 2.084 122.813 120.500 0.382 0.000 2.562 50 R HA 0.529 4.858 4.340 -0.017 0.000 0.298 50 R C 0.149 176.601 176.300 0.255 0.000 0.961 50 R CA -0.699 55.652 56.100 0.419 0.000 0.881 50 R CB 2.251 32.773 30.300 0.370 0.000 1.159 50 R HN 0.254 nan 8.270 nan 0.000 0.450 51 R N 2.290 122.843 120.500 0.088 0.000 2.518 51 R HA 0.169 4.499 4.340 -0.017 0.000 0.296 51 R C -1.028 175.166 176.300 -0.177 0.000 1.080 51 R CA -0.358 55.644 56.100 -0.163 0.000 0.922 51 R CB 1.564 31.482 30.300 -0.636 0.000 1.184 51 R HN 0.688 nan 8.270 nan 0.000 0.445 52 E N 3.306 123.436 120.200 -0.117 0.000 2.313 52 E HA 0.327 4.667 4.350 -0.017 0.000 0.272 52 E C -0.484 176.056 176.600 -0.099 0.000 1.038 52 E CA -0.446 55.901 56.400 -0.088 0.000 0.863 52 E CB 1.519 31.194 29.700 -0.041 0.000 1.060 52 E HN 0.364 nan 8.360 nan 0.000 0.402 53 R N 0.667 121.129 120.500 -0.063 0.000 2.795 53 R HA 0.584 4.913 4.340 -0.017 0.000 0.275 53 R C -0.049 176.213 176.300 -0.064 0.000 0.981 53 R CA -0.404 55.642 56.100 -0.090 0.000 0.917 53 R CB 2.052 32.315 30.300 -0.062 0.000 1.202 53 R HN 0.793 nan 8.270 nan 0.000 0.469 54 G N 0.784 109.479 108.800 -0.174 0.000 2.693 54 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.226 54 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.226 54 G C -0.608 174.259 174.900 -0.055 0.000 1.354 54 G CA -0.212 44.806 45.100 -0.137 0.000 0.873 54 G HN 0.824 nan 8.290 nan 0.000 0.562 55 T N -3.085 111.447 114.554 -0.036 0.000 2.909 55 T HA 0.578 4.918 4.350 -0.017 0.000 0.299 55 T C -0.265 174.441 174.700 0.010 0.000 1.073 55 T CA -0.028 62.071 62.100 -0.000 0.000 0.999 55 T CB 2.063 70.925 68.868 -0.010 0.000 1.098 55 T HN 1.729 nan 8.240 nan 0.000 0.477 56 Y N 4.241 124.511 120.300 -0.049 0.000 2.805 56 Y HA 0.261 4.801 4.550 -0.017 0.000 0.337 56 Y C -1.309 174.545 175.900 -0.077 0.000 1.252 56 Y CA -0.883 57.183 58.100 -0.057 0.000 1.515 56 Y CB 0.763 39.197 38.460 -0.043 0.000 1.305 56 Y HN 0.524 nan 8.280 nan 0.000 0.600 57 P HA 0.143 nan 4.420 nan 0.000 0.268 57 P C -0.440 176.553 177.300 -0.512 0.000 1.329 57 P CA 0.463 62.868 63.100 -1.158 0.000 0.899 57 P CB 0.404 31.283 31.700 -1.369 0.000 1.378 58 R N 1.086 121.384 120.500 -0.336 0.000 2.935 58 R HA 0.206 4.536 4.340 -0.017 0.000 0.354 58 R C 0.208 176.469 176.300 -0.065 0.000 1.206 58 R CA -0.286 55.675 56.100 -0.230 0.000 1.082 58 R CB -0.143 30.005 30.300 -0.253 0.000 1.431 58 R HN 0.390 nan 8.270 nan 0.000 0.582 59 N N 0.047 118.720 118.700 -0.046 0.000 2.447 59 N HA 0.304 5.034 4.740 -0.017 0.000 0.271 59 N C -0.572 174.959 175.510 0.035 0.000 1.226 59 N CA -0.686 52.393 53.050 0.049 0.000 0.980 59 N CB 0.824 39.331 38.487 0.034 0.000 1.206 59 N HN -0.025 nan 8.380 nan 0.000 0.558 60 D N -1.515 118.922 120.400 0.063 0.000 2.713 60 D HA 0.455 5.085 4.640 -0.017 0.000 0.306 60 D C -1.368 174.919 176.300 -0.023 0.000 1.299 60 D CA -0.651 53.353 54.000 0.005 0.000 0.823 60 D CB 0.894 41.678 40.800 -0.026 0.000 1.353 60 D HN 0.652 nan 8.370 nan 0.000 0.447 61 I N -0.321 120.197 120.570 -0.087 0.000 2.775 61 I HA 0.451 4.611 4.170 -0.017 0.000 0.295 61 I C -1.908 174.000 176.117 -0.349 0.000 1.287 61 I CA -0.552 60.628 61.300 -0.201 0.000 1.029 61 I CB 1.789 39.670 38.000 -0.198 0.000 1.282 61 I HN 0.418 nan 8.210 nan 0.000 0.426 62 N N 4.882 123.325 118.700 -0.430 0.000 2.357 62 N HA 0.527 5.257 4.740 -0.017 0.000 0.284 62 N C -1.985 173.269 175.510 -0.427 0.000 1.236 62 N CA -0.416 52.398 53.050 -0.393 0.000 0.774 62 N CB 2.240 40.678 38.487 -0.082 0.000 1.534 62 N HN 0.401 nan 8.380 nan 0.000 0.478 63 Y N -0.306 120.088 120.300 0.157 0.000 2.570 63 Y HA 0.517 5.056 4.550 -0.018 0.000 0.345 63 Y C 0.280 176.096 175.900 -0.140 0.000 1.014 63 Y CA -0.962 57.186 58.100 0.080 0.000 1.063 63 Y CB 2.255 40.739 38.460 0.039 0.000 1.272 63 Y HN 0.182 nan 8.280 nan 0.000 0.477 64 R N 2.536 122.899 120.500 -0.229 0.000 2.545 64 R HA 0.420 4.750 4.340 -0.017 0.000 0.289 64 R C -3.273 172.922 176.300 -0.175 0.000 1.327 64 R CA -1.919 53.916 56.100 -0.443 0.000 1.040 64 R CB 1.277 30.826 30.300 -1.252 0.000 1.176 64 R HN 0.333 nan 8.270 nan 0.000 0.518 65 P HA 0.060 nan 4.420 nan 0.000 0.267 65 P C -1.092 176.307 177.300 0.165 0.000 1.209 65 P CA 0.323 63.478 63.100 0.091 0.000 0.763 65 P CB 1.034 32.800 31.700 0.110 0.000 0.816 66 T N 5.993 120.623 114.554 0.128 0.000 2.991 66 T HA 0.370 4.710 4.350 -0.017 0.000 0.347 66 T C -2.338 172.458 174.700 0.160 0.000 1.122 66 T CA -1.346 60.848 62.100 0.158 0.000 1.062 66 T CB 1.179 70.095 68.868 0.080 0.000 1.043 66 T HN 0.293 nan 8.240 nan 0.000 0.491 67 P HA 0.412 nan 4.420 nan 0.000 0.344 67 P C -0.063 177.302 177.300 0.108 0.000 1.282 67 P CA -0.703 62.498 63.100 0.170 0.000 0.769 67 P CB 0.940 32.755 31.700 0.191 0.000 1.561 68 C N 0.513 119.865 119.300 0.087 0.000 2.652 68 C HA 0.182 4.632 4.460 -0.017 0.000 0.412 68 C C 2.254 177.234 174.990 -0.017 0.000 1.294 68 C CA -0.278 58.693 59.018 -0.079 0.000 2.127 68 C CB -1.226 26.280 27.740 -0.391 0.000 2.691 68 C HN 0.357 nan 8.230 nan 0.000 0.615 69 M N 2.185 121.673 119.600 -0.187 0.000 2.506 69 M HA 0.056 4.526 4.480 -0.017 0.000 0.260 69 M C 0.924 177.207 176.300 -0.029 0.000 1.104 69 M CA 0.822 56.011 55.300 -0.185 0.000 1.112 69 M CB -1.401 30.885 32.600 -0.524 0.000 1.401 69 M HN 0.921 nan 8.290 nan 0.000 0.473 70 H N -0.585 118.414 119.070 -0.117 0.000 2.557 70 H HA -0.144 4.402 4.556 -0.017 0.000 0.319 70 H C 0.421 175.704 175.328 -0.074 0.000 1.102 70 H CA 0.342 56.341 56.048 -0.083 0.000 1.126 70 H CB -2.226 27.501 29.762 -0.059 0.000 1.498 70 H HN 0.551 nan 8.280 nan 0.000 0.411 71 C N -1.272 118.012 119.300 -0.026 0.000 2.665 71 C HA 0.009 4.458 4.460 -0.017 0.000 0.416 71 C C 2.142 177.148 174.990 0.027 0.000 1.305 71 C CA -0.365 58.651 59.018 -0.005 0.000 1.903 71 C CB 0.737 28.477 27.740 -0.001 0.000 2.704 71 C HN 0.677 nan 8.230 nan 0.000 0.629 72 E N 0.762 120.988 120.200 0.043 0.000 2.150 72 E HA -0.164 4.176 4.350 -0.017 0.000 0.193 72 E C 0.888 177.516 176.600 0.047 0.000 0.985 72 E CA 0.977 57.408 56.400 0.051 0.000 0.814 72 E CB -0.046 29.699 29.700 0.075 0.000 0.752 72 E HN 0.804 nan 8.360 nan 0.000 0.466 73 N N 0.378 119.107 118.700 0.049 0.000 3.012 73 N HA 0.261 4.991 4.740 -0.017 0.000 0.270 73 N C -1.305 174.232 175.510 0.046 0.000 1.469 73 N CA -0.368 52.710 53.050 0.046 0.000 0.928 73 N CB 0.623 39.141 38.487 0.051 0.000 1.219 73 N HN -0.055 nan 8.380 nan 0.000 0.492 74 A N 2.439 125.279 122.820 0.034 0.000 2.404 74 A HA 0.290 4.600 4.320 -0.017 0.000 0.273 74 A C -1.552 176.048 177.584 0.025 0.000 1.144 74 A CA -1.065 50.988 52.037 0.026 0.000 0.806 74 A CB 0.453 19.452 19.000 -0.002 0.000 1.080 74 A HN 0.477 nan 8.150 nan 0.000 0.509 75 P HA -0.102 nan 4.420 nan 0.000 0.221 75 P C 1.275 178.581 177.300 0.011 0.000 1.150 75 P CA 1.371 64.484 63.100 0.022 0.000 0.800 75 P CB -0.088 31.627 31.700 0.024 0.000 0.787 76 C N -2.590 116.712 119.300 0.003 0.000 2.450 76 C HA 0.013 4.463 4.460 -0.017 0.000 0.279 76 C C 2.581 177.573 174.990 0.004 0.000 1.335 76 C CA -0.081 58.934 59.018 -0.004 0.000 1.749 76 C CB -1.615 26.111 27.740 -0.023 0.000 1.963 76 C HN 0.071 nan 8.230 nan 0.000 0.501 77 V N 2.229 122.146 119.914 0.005 0.000 2.307 77 V HA -0.154 3.956 4.120 -0.017 0.000 0.245 77 V C 3.060 179.170 176.094 0.027 0.000 1.045 77 V CA 2.305 64.619 62.300 0.023 0.000 1.024 77 V CB -1.403 30.435 31.823 0.026 0.000 0.651 77 V HN 0.601 nan 8.190 nan 0.000 0.449 78 A N -0.261 122.572 122.820 0.022 0.000 1.908 78 A HA -0.210 4.100 4.320 -0.017 0.000 0.218 78 A C 2.058 179.652 177.584 0.017 0.000 1.181 78 A CA 1.820 53.870 52.037 0.020 0.000 0.627 78 A CB -0.288 18.723 19.000 0.018 0.000 0.818 78 A HN 0.568 nan 8.150 nan 0.000 0.445 79 K N -0.874 119.534 120.400 0.013 0.000 2.455 79 K HA 0.175 4.485 4.320 -0.017 0.000 0.206 79 K C 1.164 177.771 176.600 0.012 0.000 1.027 79 K CA 0.443 56.736 56.287 0.010 0.000 1.113 79 K CB 0.467 32.969 32.500 0.003 0.000 0.850 79 K HN 0.373 nan 8.250 nan 0.000 0.503 80 G N 1.323 110.134 108.800 0.019 0.000 2.985 80 G HA2 -0.145 3.805 3.960 -0.017 0.000 0.209 80 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.209 80 G C 0.630 175.548 174.900 0.030 0.000 1.165 80 G CA -0.240 44.875 45.100 0.025 0.000 0.776 80 G HN 0.364 nan 8.290 nan 0.000 0.541 81 N N -0.291 118.425 118.700 0.026 0.000 2.708 81 N HA -0.235 4.495 4.740 -0.017 0.000 0.249 81 N C 1.462 176.990 175.510 0.030 0.000 1.097 81 N CA 1.608 54.673 53.050 0.024 0.000 0.710 81 N CB -1.267 37.233 38.487 0.021 0.000 1.032 81 N HN 1.056 nan 8.380 nan 0.000 0.551 82 G N -2.255 106.569 108.800 0.041 0.000 2.175 82 G HA2 -0.248 3.701 3.960 -0.017 0.000 0.244 82 G HA3 -0.248 3.701 3.960 -0.017 0.000 0.244 82 G C 0.935 175.875 174.900 0.066 0.000 0.982 82 G CA 1.032 46.161 45.100 0.048 0.000 0.641 82 G HN 1.077 nan 8.290 nan 0.000 0.527 83 A N -0.804 122.055 122.820 0.066 0.000 2.119 83 A HA 0.616 4.926 4.320 -0.017 0.000 0.216 83 A C 1.008 178.656 177.584 0.107 0.000 1.152 83 A CA 1.674 53.757 52.037 0.076 0.000 0.708 83 A CB 0.278 19.315 19.000 0.061 0.000 0.805 83 A HN 1.140 nan 8.150 nan 0.000 0.460 84 V N 0.153 120.131 119.914 0.107 0.000 2.656 84 V HA 0.546 4.656 4.120 -0.017 0.000 0.307 84 V C -0.798 175.390 176.094 0.157 0.000 1.051 84 V CA -0.832 61.520 62.300 0.087 0.000 0.893 84 V CB 1.241 33.067 31.823 0.004 0.000 0.999 84 V HN 0.451 nan 8.190 nan 0.000 0.426 85 Y N 1.148 121.446 120.300 -0.003 0.000 2.605 85 Y HA 0.796 5.336 4.550 -0.017 0.000 0.343 85 Y C -0.570 175.341 175.900 0.018 0.000 1.036 85 Y CA -1.440 56.663 58.100 0.006 0.000 1.065 85 Y CB 1.755 40.217 38.460 0.003 0.000 1.288 85 Y HN 0.609 nan 8.280 nan 0.000 0.481 86 Q N 2.905 122.761 119.800 0.094 0.000 2.331 86 Q HA 0.505 4.834 4.340 -0.017 0.000 0.267 86 Q C -1.013 175.056 176.000 0.115 0.000 1.006 86 Q CA -0.876 54.942 55.803 0.025 0.000 0.818 86 Q CB 1.373 30.135 28.738 0.040 0.000 1.276 86 Q HN 0.906 nan 8.270 nan 0.000 0.450 87 R N 2.288 122.836 120.500 0.080 0.000 2.546 87 R HA 0.164 4.494 4.340 -0.017 0.000 0.266 87 R C 0.588 176.936 176.300 0.081 0.000 1.086 87 R CA -0.474 55.704 56.100 0.130 0.000 1.160 87 R CB 0.606 30.989 30.300 0.138 0.000 1.138 87 R HN 0.742 nan 8.270 nan 0.000 0.567 88 E N 1.015 121.258 120.200 0.072 0.000 2.153 88 E HA -0.183 4.157 4.350 -0.017 0.000 0.194 88 E C 0.704 177.304 176.600 0.001 0.000 0.988 88 E CA 1.484 57.905 56.400 0.035 0.000 0.811 88 E CB 0.002 29.719 29.700 0.029 0.000 0.746 88 E HN 0.583 nan 8.360 nan 0.000 0.466 89 D N -0.936 119.468 120.400 0.008 0.000 2.349 89 D HA 0.017 4.647 4.640 -0.017 0.000 0.224 89 D C 1.258 177.532 176.300 -0.044 0.000 1.029 89 D CA 0.765 54.728 54.000 -0.063 0.000 0.879 89 D CB 0.252 41.021 40.800 -0.053 0.000 0.906 89 D HN 0.226 nan 8.370 nan 0.000 0.528 90 G N 0.143 108.938 108.800 -0.008 0.000 2.217 90 G HA2 -0.273 3.677 3.960 -0.017 0.000 0.246 90 G HA3 -0.273 3.677 3.960 -0.017 0.000 0.246 90 G C 0.229 175.149 174.900 0.033 0.000 0.990 90 G CA -0.004 45.083 45.100 -0.021 0.000 0.627 90 G HN 0.427 nan 8.290 nan 0.000 0.522 91 I N 1.868 122.478 120.570 0.066 0.000 2.598 91 I HA 0.278 4.438 4.170 -0.017 0.000 0.284 91 I C 0.671 176.853 176.117 0.107 0.000 1.140 91 I CA -0.216 61.131 61.300 0.079 0.000 1.420 91 I CB 1.186 39.209 38.000 0.040 0.000 1.387 91 I HN -0.087 nan 8.210 nan 0.000 0.553 92 V N 8.316 128.400 119.914 0.283 0.000 2.383 92 V HA 0.401 4.511 4.120 -0.017 0.000 0.275 92 V C 0.134 176.124 176.094 -0.173 0.000 1.036 92 V CA -0.393 61.882 62.300 -0.043 0.000 0.889 92 V CB 1.194 32.950 31.823 -0.112 0.000 0.985 92 V HN 0.464 nan 8.190 nan 0.000 0.459 93 L N 5.632 126.592 121.223 -0.438 0.000 2.381 93 L HA 0.618 4.947 4.340 -0.017 0.000 0.268 93 L C -0.526 176.120 176.870 -0.373 0.000 0.997 93 L CA -0.662 53.920 54.840 -0.430 0.000 0.818 93 L CB 2.506 44.270 42.059 -0.491 0.000 1.310 93 L HN 0.440 nan 8.230 nan 0.000 0.416 94 I N 1.725 122.193 120.570 -0.169 0.000 2.395 94 I HA 0.086 4.246 4.170 -0.017 0.000 0.289 94 I C 0.209 176.363 176.117 0.062 0.000 1.023 94 I CA -0.176 61.094 61.300 -0.050 0.000 1.350 94 I CB 1.002 38.960 38.000 -0.070 0.000 1.409 94 I HN 0.562 nan 8.210 nan 0.000 0.507 95 D N 8.953 129.448 120.400 0.158 0.000 2.339 95 D HA 0.100 4.729 4.640 -0.017 0.000 0.256 95 D C -1.696 174.651 176.300 0.078 0.000 1.214 95 D CA -1.754 52.347 54.000 0.168 0.000 0.877 95 D CB 1.667 42.546 40.800 0.132 0.000 1.111 95 D HN 0.216 nan 8.370 nan 0.000 0.478 96 P HA -0.161 nan 4.420 nan 0.000 0.216 96 P C 0.880 178.196 177.300 0.027 0.000 1.154 96 P CA 1.185 64.309 63.100 0.039 0.000 0.865 96 P CB 0.448 32.178 31.700 0.050 0.000 0.789 97 E N -0.765 119.451 120.200 0.026 0.000 2.127 97 E HA -0.002 4.338 4.350 -0.017 0.000 0.191 97 E C 1.871 178.487 176.600 0.026 0.000 0.964 97 E CA 0.739 57.151 56.400 0.019 0.000 0.832 97 E CB -0.411 29.296 29.700 0.010 0.000 0.790 97 E HN 0.309 nan 8.360 nan 0.000 0.465 98 K N 0.961 121.378 120.400 0.030 0.000 2.147 98 K HA -0.018 4.292 4.320 -0.017 0.000 0.205 98 K C 1.943 178.574 176.600 0.051 0.000 1.049 98 K CA 1.093 57.401 56.287 0.035 0.000 0.936 98 K CB -0.027 32.493 32.500 0.033 0.000 0.722 98 K HN -0.003 nan 8.250 nan 0.000 0.446 99 A N 1.518 124.373 122.820 0.058 0.000 2.167 99 A HA -0.030 4.280 4.320 -0.017 0.000 0.214 99 A C 0.342 177.988 177.584 0.104 0.000 1.151 99 A CA 0.318 52.402 52.037 0.079 0.000 0.735 99 A CB -0.112 18.930 19.000 0.070 0.000 0.802 99 A HN 0.131 nan 8.150 nan 0.000 0.467 100 K N -0.496 119.948 120.400 0.073 0.000 2.524 100 K HA 0.250 4.560 4.320 -0.017 0.000 0.279 100 K C 1.180 177.873 176.600 0.155 0.000 0.993 100 K CA 0.776 57.111 56.287 0.081 0.000 1.030 100 K CB 0.007 32.533 32.500 0.044 0.000 0.891 100 K HN 0.596 nan 8.250 nan 0.000 0.488 101 G N 2.671 111.634 108.800 0.272 0.000 2.168 101 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.263 101 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.263 101 G C -0.231 174.838 174.900 0.281 0.000 0.977 101 G CA 0.259 45.554 45.100 0.325 0.000 0.659 101 G HN 0.585 nan 8.290 nan 0.000 0.533 102 K N 0.295 120.895 120.400 0.334 0.000 2.533 102 K HA 0.331 4.641 4.320 -0.017 0.000 0.207 102 K C 1.231 177.909 176.600 0.130 0.000 1.052 102 K CA -0.563 55.826 56.287 0.169 0.000 1.030 102 K CB 0.776 33.353 32.500 0.129 0.000 1.522 102 K HN 0.155 nan 8.250 nan 0.000 0.543 103 K N 1.019 121.276 120.400 -0.238 0.000 2.280 103 K HA -0.166 4.144 4.320 -0.017 0.000 0.202 103 K C 0.797 177.279 176.600 -0.196 0.000 1.047 103 K CA 1.263 57.236 56.287 -0.524 0.000 0.942 103 K CB 0.234 32.189 32.500 -0.908 0.000 0.739 103 K HN 0.333 nan 8.250 nan 0.000 0.457 104 E N 1.109 121.240 120.200 -0.115 0.000 2.209 104 E HA -0.158 4.181 4.350 -0.017 0.000 0.196 104 E C 1.695 178.276 176.600 -0.032 0.000 0.993 104 E CA 0.714 57.072 56.400 -0.070 0.000 0.819 104 E CB -0.268 29.404 29.700 -0.046 0.000 0.745 104 E HN 0.235 nan 8.360 nan 0.000 0.477 105 L N 0.277 121.506 121.223 0.009 0.000 2.079 105 L HA -0.215 4.115 4.340 -0.017 0.000 0.210 105 L C 2.167 179.038 176.870 0.001 0.000 1.081 105 L CA 1.006 55.859 54.840 0.022 0.000 0.752 105 L CB -0.469 41.628 42.059 0.062 0.000 0.896 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 L N -0.588 120.635 121.223 0.000 0.000 2.043 106 L HA -0.280 4.050 4.340 -0.017 0.000 0.212 106 L C 2.049 178.886 176.870 -0.055 0.000 1.075 106 L CA 1.413 56.233 54.840 -0.034 0.000 0.752 106 L CB -0.875 41.157 42.059 -0.045 0.000 0.891 106 L HN 0.381 nan 8.230 nan 0.000 0.432 107 D N -0.330 120.038 120.400 -0.053 0.000 2.310 107 D HA -0.115 4.515 4.640 -0.017 0.000 0.212 107 D C 2.015 178.290 176.300 -0.042 0.000 0.965 107 D CA 1.716 55.684 54.000 -0.053 0.000 0.879 107 D CB -0.049 40.718 40.800 -0.054 0.000 0.921 107 D HN 0.460 nan 8.370 nan 0.000 0.510 108 T N -2.100 112.436 114.554 -0.031 0.000 3.160 108 T HA 0.009 4.349 4.350 -0.017 0.000 0.257 108 T C 0.855 175.545 174.700 -0.017 0.000 1.147 108 T CA -0.275 61.813 62.100 -0.021 0.000 1.064 108 T CB -0.551 68.310 68.868 -0.012 0.000 0.949 108 T HN -0.031 nan 8.240 nan 0.000 0.526 109 C N 2.886 122.172 119.300 -0.024 0.000 2.251 109 C HA 0.539 4.989 4.460 -0.017 0.000 0.323 109 C C -1.134 173.839 174.990 -0.028 0.000 1.241 109 C CA -1.672 57.344 59.018 -0.003 0.000 1.601 109 C CB 1.075 28.811 27.740 -0.006 0.000 2.251 109 C HN 0.366 nan 8.230 nan 0.000 0.488 110 P HA -0.023 nan 4.420 nan 0.000 0.221 110 P C 0.408 177.529 177.300 -0.299 0.000 1.150 110 P CA 1.246 64.219 63.100 -0.212 0.000 0.800 110 P CB 0.067 31.571 31.700 -0.327 0.000 0.787 111 Y N -1.129 119.152 120.300 -0.031 0.000 2.517 111 Y HA 0.302 4.842 4.550 -0.017 0.000 0.281 111 Y C 1.805 177.682 175.900 -0.039 0.000 1.125 111 Y CA 0.561 58.647 58.100 -0.023 0.000 1.283 111 Y CB -0.699 37.755 38.460 -0.011 0.000 1.042 111 Y HN -0.069 nan 8.280 nan 0.000 0.547 112 G N 0.877 109.706 108.800 0.048 0.000 2.273 112 G HA2 -0.281 3.669 3.960 -0.017 0.000 0.280 112 G HA3 -0.281 3.669 3.960 -0.017 0.000 0.280 112 G C 0.731 175.577 174.900 -0.090 0.000 1.047 112 G CA 0.583 45.651 45.100 -0.054 0.000 0.869 112 G HN 0.574 nan 8.290 nan 0.000 0.502 113 V N -3.305 116.597 119.914 -0.021 0.000 3.649 113 V HA 0.563 4.673 4.120 -0.017 0.000 0.275 113 V C 1.288 177.368 176.094 -0.023 0.000 1.281 113 V CA 0.734 63.052 62.300 0.030 0.000 1.143 113 V CB -0.187 31.669 31.823 0.054 0.000 0.892 113 V HN 0.432 nan 8.190 nan 0.000 0.441 114 M N 0.986 120.480 119.600 -0.176 0.000 2.277 114 M HA 0.552 5.022 4.480 -0.017 0.000 0.350 114 M C -1.212 174.879 176.300 -0.350 0.000 1.180 114 M CA -0.277 54.930 55.300 -0.155 0.000 1.103 114 M CB 1.475 34.013 32.600 -0.104 0.000 1.577 114 M HN 0.197 nan 8.290 nan 0.000 0.459 115 Y N 0.726 120.947 120.300 -0.131 0.000 2.462 115 Y HA 0.319 4.859 4.550 -0.017 0.000 0.346 115 Y C -0.817 175.045 175.900 -0.063 0.000 0.976 115 Y CA -0.870 57.082 58.100 -0.247 0.000 1.044 115 Y CB 1.449 39.406 38.460 -0.838 0.000 1.230 115 Y HN 0.638 nan 8.280 nan 0.000 0.455 116 W N 5.610 126.932 121.300 0.038 0.000 2.335 116 W HA 0.209 4.859 4.660 -0.017 0.000 0.306 116 W C -0.683 176.063 176.519 0.378 0.000 1.216 116 W CA -0.418 57.025 57.345 0.163 0.000 1.237 116 W CB 0.984 30.505 29.460 0.101 0.000 1.243 116 W HN 0.553 nan 8.180 nan 0.000 0.493 117 N N 4.917 123.460 118.700 -0.262 0.000 2.406 117 N HA -0.046 4.684 4.740 -0.017 0.000 0.251 117 N C 0.967 176.141 175.510 -0.561 0.000 1.069 117 N CA 0.293 53.226 53.050 -0.196 0.000 0.947 117 N CB 1.005 39.423 38.487 -0.116 0.000 1.111 117 N HN 0.465 nan 8.380 nan 0.000 0.497 118 E N 2.759 122.840 120.200 -0.198 0.000 2.077 118 E HA -0.225 4.115 4.350 -0.017 0.000 0.193 118 E C 1.039 177.601 176.600 -0.062 0.000 0.989 118 E CA 1.179 57.559 56.400 -0.033 0.000 0.800 118 E CB 0.135 29.904 29.700 0.114 0.000 0.746 118 E HN 0.771 nan 8.360 nan 0.000 0.452 119 E N 0.454 120.604 120.200 -0.084 0.000 2.072 119 E HA -0.149 4.191 4.350 -0.017 0.000 0.191 119 E C 1.561 178.108 176.600 -0.089 0.000 0.985 119 E CA 0.783 57.144 56.400 -0.065 0.000 0.801 119 E CB 0.252 29.914 29.700 -0.063 0.000 0.750 119 E HN 0.057 nan 8.360 nan 0.000 0.452 120 E N 0.594 120.705 120.200 -0.147 0.000 2.442 120 E HA -0.016 4.324 4.350 -0.017 0.000 0.195 120 E C -0.107 176.364 176.600 -0.216 0.000 1.030 120 E CA 0.050 56.363 56.400 -0.146 0.000 0.869 120 E CB 0.049 29.672 29.700 -0.129 0.000 0.857 120 E HN 0.265 nan 8.360 nan 0.000 0.505 121 N N 0.490 118.975 118.700 -0.359 0.000 2.696 121 N HA -0.177 4.552 4.740 -0.017 0.000 0.256 121 N C -0.863 174.221 175.510 -0.709 0.000 1.031 121 N CA 0.729 53.510 53.050 -0.448 0.000 0.730 121 N CB -1.147 37.358 38.487 0.030 0.000 0.894 121 N HN 0.069 nan 8.380 nan 0.000 0.544 122 V N -0.875 118.340 119.914 -1.164 0.000 3.147 122 V HA 0.726 4.836 4.120 -0.017 0.000 0.299 122 V C -0.884 174.948 176.094 -0.436 0.000 1.302 122 V CA -0.364 61.584 62.300 -0.588 0.000 1.015 122 V CB 2.116 33.818 31.823 -0.202 0.000 1.086 122 V HN 0.394 nan 8.190 nan 0.000 0.437 123 A N 4.494 127.329 122.820 0.025 0.000 2.388 123 A HA 0.776 5.086 4.320 -0.017 0.000 0.257 123 A C -0.265 177.324 177.584 0.009 0.000 1.095 123 A CA -0.081 52.039 52.037 0.139 0.000 0.791 123 A CB 0.474 19.582 19.000 0.179 0.000 1.029 123 A HN 0.864 nan 8.150 nan 0.000 0.489 124 Q N 0.160 119.962 119.800 0.004 0.000 2.456 124 Q HA 0.643 4.973 4.340 -0.017 0.000 0.283 124 Q C -1.118 174.618 176.000 -0.440 0.000 1.084 124 Q CA -0.963 54.746 55.803 -0.156 0.000 0.801 124 Q CB 2.740 31.571 28.738 0.155 0.000 1.434 124 Q HN 0.880 nan 8.270 nan 0.000 0.419 125 K N -1.883 117.880 120.400 -1.061 0.000 2.886 125 K HA 0.312 4.622 4.320 -0.017 0.000 0.291 125 K C -1.319 174.570 176.600 -1.186 0.000 1.057 125 K CA -0.797 54.820 56.287 -1.117 0.000 0.797 125 K CB -0.017 32.229 32.500 -0.424 0.000 1.490 125 K HN 0.593 nan 8.250 nan 0.000 0.365 126 C N 2.107 121.108 119.300 -0.497 0.000 2.437 126 C HA 0.148 4.598 4.460 -0.017 0.000 0.399 126 C C 1.528 176.447 174.990 -0.117 0.000 1.478 126 C CA 1.186 60.124 59.018 -0.133 0.000 1.538 126 C CB -1.112 26.666 27.740 0.065 0.000 2.506 126 C HN 0.744 nan 8.230 nan 0.000 0.603 127 T N 2.451 116.989 114.554 -0.027 0.000 3.044 127 T HA 0.133 4.473 4.350 -0.017 0.000 0.260 127 T C 0.888 175.637 174.700 0.082 0.000 1.019 127 T CA 0.323 62.454 62.100 0.051 0.000 0.921 127 T CB -0.245 68.636 68.868 0.021 0.000 1.053 127 T HN 1.014 nan 8.240 nan 0.000 0.533 128 M N 1.344 120.970 119.600 0.044 0.000 2.360 128 M HA -0.230 4.240 4.480 -0.017 0.000 0.202 128 M C 0.030 176.196 176.300 -0.223 0.000 0.390 128 M CA 0.264 55.470 55.300 -0.157 0.000 0.470 128 M CB -2.228 30.128 32.600 -0.408 0.000 1.637 128 M HN 0.641 nan 8.290 nan 0.000 0.885 129 C N -0.517 118.719 119.300 -0.107 0.000 3.312 129 C HA -0.179 4.270 4.460 -0.017 0.000 0.257 129 C C 2.063 176.783 174.990 -0.451 0.000 1.437 129 C CA 0.563 59.440 59.018 -0.236 0.000 2.089 129 C CB -3.077 24.358 27.740 -0.509 0.000 1.377 129 C HN 0.927 nan 8.230 nan 0.000 0.529 130 A N 1.219 123.905 122.820 -0.223 0.000 1.978 130 A HA -0.212 4.098 4.320 -0.017 0.000 0.220 130 A C 2.104 179.420 177.584 -0.446 0.000 1.170 130 A CA 1.992 53.913 52.037 -0.193 0.000 0.636 130 A CB -0.598 18.479 19.000 0.128 0.000 0.810 130 A HN 1.022 nan 8.150 nan 0.000 0.448 131 H N -0.670 117.789 119.070 -1.019 0.000 2.421 131 H HA -0.000 4.546 4.556 -0.017 0.000 0.298 131 H C 1.759 176.642 175.328 -0.741 0.000 1.087 131 H CA 1.516 56.790 56.048 -1.291 0.000 1.330 131 H CB -0.733 28.117 29.762 -1.520 0.000 1.388 131 H HN 0.470 nan 8.280 nan 0.000 0.526 132 L N 0.279 120.698 121.223 -1.340 0.000 2.127 132 L HA -0.001 4.329 4.340 -0.017 0.000 0.203 132 L C 2.859 179.466 176.870 -0.437 0.000 1.080 132 L CA 0.337 54.553 54.840 -1.040 0.000 0.768 132 L CB -0.201 40.924 42.059 -1.555 0.000 0.924 132 L HN 0.125 nan 8.230 nan 0.000 0.444 133 L N -0.344 120.655 121.223 -0.373 0.000 2.191 133 L HA -0.188 4.142 4.340 -0.017 0.000 0.212 133 L C 1.542 178.417 176.870 0.007 0.000 1.103 133 L CA 0.857 55.628 54.840 -0.115 0.000 0.769 133 L CB -0.532 41.400 42.059 -0.212 0.000 0.908 133 L HN 0.284 nan 8.230 nan 0.000 0.438 134 D N -0.799 119.576 120.400 -0.041 0.000 2.349 134 D HA -0.034 4.596 4.640 -0.017 0.000 0.224 134 D C 0.439 176.765 176.300 0.044 0.000 1.029 134 D CA 0.651 54.686 54.000 0.059 0.000 0.879 134 D CB 0.052 40.935 40.800 0.137 0.000 0.906 134 D HN 0.181 nan 8.370 nan 0.000 0.528 135 D N 0.950 121.347 120.400 -0.006 0.000 2.381 135 D HA 0.039 4.669 4.640 -0.017 0.000 0.235 135 D C 1.012 177.353 176.300 0.068 0.000 1.068 135 D CA -0.270 53.745 54.000 0.025 0.000 0.832 135 D CB 1.356 42.143 40.800 -0.021 0.000 1.101 135 D HN -0.233 nan 8.370 nan 0.000 0.515 136 E N 1.605 121.843 120.200 0.062 0.000 2.160 136 E HA -0.110 4.229 4.350 -0.017 0.000 0.195 136 E C 1.565 178.193 176.600 0.046 0.000 0.991 136 E CA 0.723 57.154 56.400 0.052 0.000 0.810 136 E CB 0.144 29.868 29.700 0.040 0.000 0.742 136 E HN 0.400 nan 8.360 nan 0.000 0.466 137 S N 0.171 115.908 115.700 0.061 0.000 2.440 137 S HA -0.138 4.322 4.470 -0.017 0.000 0.238 137 S C 0.612 175.266 174.600 0.089 0.000 1.010 137 S CA 0.212 58.449 58.200 0.061 0.000 0.972 137 S CB -0.247 62.996 63.200 0.072 0.000 0.774 137 S HN 0.441 nan 8.310 nan 0.000 0.501 138 W N 2.746 123.980 121.300 -0.110 0.000 2.510 138 W HA 0.380 5.029 4.660 -0.017 0.000 0.388 138 W C 1.037 177.470 176.519 -0.145 0.000 1.092 138 W CA -0.643 56.605 57.345 -0.162 0.000 1.562 138 W CB -0.046 29.273 29.460 -0.235 0.000 1.603 138 W HN 0.225 nan 8.180 nan 0.000 0.396 139 A N 6.802 129.320 122.820 -0.503 0.000 1.908 139 A HA -0.189 4.121 4.320 -0.017 0.000 0.218 139 A C -0.347 176.852 177.584 -0.642 0.000 1.181 139 A CA 1.455 53.207 52.037 -0.475 0.000 0.627 139 A CB -1.647 17.139 19.000 -0.357 0.000 0.818 139 A HN 0.500 nan 8.150 nan 0.000 0.445 140 P HA -0.111 nan 4.420 nan 0.000 0.219 140 P C -0.000 177.003 177.300 -0.494 0.000 1.146 140 P CA 1.068 63.631 63.100 -0.896 0.000 0.808 140 P CB -0.135 30.697 31.700 -1.447 0.000 0.779 141 K N -1.191 118.913 120.400 -0.492 0.000 3.035 141 K HA -0.194 4.116 4.320 -0.017 0.000 0.262 141 K C 0.256 176.916 176.600 0.099 0.000 1.024 141 K CA 0.659 56.931 56.287 -0.025 0.000 0.748 141 K CB -1.916 30.599 32.500 0.024 0.000 1.247 141 K HN 0.414 nan 8.250 nan 0.000 0.482 142 M N -3.741 115.894 119.600 0.057 0.000 2.578 142 M HA 0.552 5.022 4.480 -0.017 0.000 0.276 142 M C -3.103 173.054 176.300 -0.238 0.000 1.245 142 M CA -2.432 52.724 55.300 -0.241 0.000 0.871 142 M CB 2.324 34.858 32.600 -0.110 0.000 1.722 142 M HN -0.346 nan 8.290 nan 0.000 0.473 143 P HA 0.246 nan 4.420 nan 0.000 0.272 143 P C 0.022 177.162 177.300 -0.267 0.000 1.240 143 P CA -0.412 62.390 63.100 -0.497 0.000 0.791 143 P CB 0.500 31.838 31.700 -0.604 0.000 0.978 144 R N 0.472 120.825 120.500 -0.246 0.000 2.105 144 R HA -0.105 4.224 4.340 -0.017 0.000 0.239 144 R C 1.915 178.141 176.300 -0.124 0.000 1.135 144 R CA 1.272 57.297 56.100 -0.124 0.000 0.967 144 R CB -1.946 28.256 30.300 -0.163 0.000 0.861 144 R HN 0.559 nan 8.270 nan 0.000 0.442 145 C N 0.590 119.748 119.300 -0.237 0.000 2.382 145 C HA -0.164 4.286 4.460 -0.017 0.000 0.281 145 C C 2.872 177.549 174.990 -0.521 0.000 1.191 145 C CA 1.052 59.842 59.018 -0.381 0.000 1.772 145 C CB -1.484 25.802 27.740 -0.757 0.000 2.013 145 C HN 0.550 nan 8.230 nan 0.000 0.437 146 A N -0.557 121.786 122.820 -0.794 0.000 1.958 146 A HA -0.292 4.018 4.320 -0.017 0.000 0.221 146 A C 2.154 179.663 177.584 -0.125 0.000 1.178 146 A CA 2.262 53.981 52.037 -0.530 0.000 0.642 146 A CB -1.198 17.598 19.000 -0.341 0.000 0.816 146 A HN 0.880 nan 8.150 nan 0.000 0.453 147 H N -1.219 117.751 119.070 -0.167 0.000 2.470 147 H HA -0.009 4.537 4.556 -0.016 0.000 0.289 147 H C 1.506 176.798 175.328 -0.061 0.000 1.033 147 H CA 1.249 57.255 56.048 -0.069 0.000 1.331 147 H CB 0.144 29.924 29.762 0.029 0.000 1.414 147 H HN 0.453 nan 8.280 nan 0.000 0.545 148 N N 0.067 118.703 118.700 -0.107 0.000 2.416 148 N HA -0.045 4.685 4.740 -0.017 0.000 0.177 148 N C 0.276 175.717 175.510 -0.115 0.000 1.036 148 N CA 0.046 53.022 53.050 -0.123 0.000 0.901 148 N CB -0.162 38.293 38.487 -0.053 0.000 0.976 148 N HN 0.142 nan 8.380 nan 0.000 0.444 149 C N 0.021 119.280 119.300 -0.069 0.000 2.611 149 C HA 0.252 4.702 4.460 -0.017 0.000 0.416 149 C C 1.844 176.721 174.990 -0.189 0.000 1.366 149 C CA 0.107 59.107 59.018 -0.030 0.000 1.761 149 C CB -0.221 27.574 27.740 0.092 0.000 2.619 149 C HN 0.554 nan 8.230 nan 0.000 0.606 150 G N 1.915 110.603 108.800 -0.186 0.000 3.228 150 G HA2 0.120 4.069 3.960 -0.017 0.000 0.245 150 G HA3 0.120 4.069 3.960 -0.017 0.000 0.245 150 G C 0.895 175.597 174.900 -0.330 0.000 1.051 150 G CA 0.086 45.020 45.100 -0.278 0.000 0.809 150 G HN 0.690 nan 8.290 nan 0.000 0.531 151 S N 0.556 116.118 115.700 -0.229 0.000 2.593 151 S HA 0.250 4.710 4.470 -0.017 0.000 0.236 151 S C 0.313 175.000 174.600 0.146 0.000 0.991 151 S CA -0.705 57.490 58.200 -0.009 0.000 0.963 151 S CB -0.210 63.026 63.200 0.060 0.000 0.865 151 S HN 0.370 nan 8.310 nan 0.000 0.488 152 F N -0.074 119.913 119.950 0.061 0.000 3.067 152 F HA -0.233 4.285 4.527 -0.016 0.000 0.279 152 F C 1.124 176.952 175.800 0.046 0.000 0.945 152 F CA -0.147 57.892 58.000 0.065 0.000 0.948 152 F CB -2.404 36.624 39.000 0.047 0.000 0.898 152 F HN 0.105 nan 8.300 nan 0.000 0.746 153 V N -1.988 117.983 119.914 0.096 0.000 2.535 153 V HA -0.116 3.994 4.120 -0.017 0.000 0.246 153 V C 1.022 177.041 176.094 -0.125 0.000 1.045 153 V CA 1.251 63.510 62.300 -0.069 0.000 1.058 153 V CB -0.219 31.436 31.823 -0.280 0.000 0.689 153 V HN 0.315 nan 8.190 nan 0.000 0.461 154 Y N 0.263 120.616 120.300 0.089 0.000 2.320 154 Y HA 0.542 5.082 4.550 -0.017 0.000 0.324 154 Y C 0.351 176.330 175.900 0.130 0.000 1.190 154 Y CA -0.637 57.523 58.100 0.101 0.000 1.215 154 Y CB 0.823 39.337 38.460 0.090 0.000 1.221 154 Y HN 0.083 nan 8.280 nan 0.000 0.486 155 E N 3.088 123.476 120.200 0.314 0.000 2.279 155 E HA 0.271 4.611 4.350 -0.017 0.000 0.252 155 E C -2.043 174.734 176.600 0.296 0.000 0.894 155 E CA -0.589 55.957 56.400 0.244 0.000 0.785 155 E CB 0.662 30.451 29.700 0.149 0.000 1.237 155 E HN 0.515 nan 8.360 nan 0.000 0.418 156 F N 6.195 126.231 119.950 0.143 0.000 2.404 156 F HA 0.441 4.957 4.527 -0.017 0.000 0.354 156 F C -1.535 174.352 175.800 0.145 0.000 1.122 156 F CA -0.648 57.431 58.000 0.132 0.000 1.080 156 F CB 0.422 39.470 39.000 0.080 0.000 1.131 156 F HN 0.338 nan 8.300 nan 0.000 0.471 157 L N 3.865 124.874 121.223 -0.356 0.000 2.309 157 L HA 0.627 4.957 4.340 -0.017 0.000 0.261 157 L C -1.040 175.688 176.870 -0.235 0.000 1.021 157 L CA -1.362 53.361 54.840 -0.196 0.000 0.823 157 L CB 1.588 43.619 42.059 -0.046 0.000 1.366 157 L HN 0.473 nan 8.230 nan 0.000 0.423 158 K N 0.044 120.384 120.400 -0.099 0.000 2.640 158 K HA 0.686 4.995 4.320 -0.017 0.000 0.245 158 K C -1.188 175.374 176.600 -0.063 0.000 0.962 158 K CA -0.057 56.137 56.287 -0.155 0.000 0.896 158 K CB 1.479 33.830 32.500 -0.249 0.000 1.147 158 K HN 0.907 nan 8.250 nan 0.000 0.445 159 T N 0.367 114.945 114.554 0.040 0.000 2.647 159 T HA 0.381 4.721 4.350 -0.017 0.000 0.295 159 T C -0.890 173.861 174.700 0.086 0.000 1.126 159 T CA -0.380 61.735 62.100 0.026 0.000 1.040 159 T CB 1.160 70.013 68.868 -0.025 0.000 1.472 159 T HN 0.581 nan 8.240 nan 0.000 0.500 160 T N 0.657 115.224 114.554 0.021 0.000 2.913 160 T HA 0.459 4.799 4.350 -0.017 0.000 0.287 160 T C -1.959 172.751 174.700 0.017 0.000 1.008 160 T CA -1.287 60.832 62.100 0.032 0.000 1.067 160 T CB 0.852 69.717 68.868 -0.005 0.000 0.996 160 T HN 0.304 nan 8.240 nan 0.000 0.513 161 P HA -0.072 nan 4.420 nan 0.000 0.218 161 P C 1.178 178.442 177.300 -0.059 0.000 1.148 161 P CA 0.936 64.063 63.100 0.045 0.000 0.822 161 P CB 0.105 31.863 31.700 0.097 0.000 0.784 162 E N -0.372 119.802 120.200 -0.042 0.000 2.047 162 E HA -0.123 4.217 4.350 -0.017 0.000 0.191 162 E C 2.151 178.694 176.600 -0.095 0.000 0.987 162 E CA 1.572 57.939 56.400 -0.055 0.000 0.799 162 E CB -1.336 28.344 29.700 -0.033 0.000 0.752 162 E HN 0.127 nan 8.360 nan 0.000 0.449 163 A N 0.411 123.166 122.820 -0.109 0.000 1.902 163 A HA -0.177 4.133 4.320 -0.017 0.000 0.217 163 A C 2.176 179.632 177.584 -0.214 0.000 1.181 163 A CA 1.851 53.809 52.037 -0.132 0.000 0.623 163 A CB -0.485 18.449 19.000 -0.110 0.000 0.818 163 A HN 0.249 nan 8.150 nan 0.000 0.443 164 M N 0.254 119.649 119.600 -0.341 0.000 2.117 164 M HA -0.014 4.456 4.480 -0.017 0.000 0.262 164 M C 2.156 178.212 176.300 -0.406 0.000 1.065 164 M CA 1.616 56.593 55.300 -0.538 0.000 1.114 164 M CB -0.693 31.256 32.600 -1.084 0.000 1.361 164 M HN 0.381 nan 8.290 nan 0.000 0.408 165 A N -0.313 122.344 122.820 -0.271 0.000 1.908 165 A HA -0.243 4.067 4.320 -0.017 0.000 0.218 165 A C 2.261 179.759 177.584 -0.144 0.000 1.181 165 A CA 2.164 54.099 52.037 -0.170 0.000 0.627 165 A CB -0.837 18.111 19.000 -0.087 0.000 0.818 165 A HN 0.606 nan 8.150 nan 0.000 0.445 166 K N -0.180 120.140 120.400 -0.132 0.000 2.026 166 K HA -0.192 4.118 4.320 -0.017 0.000 0.208 166 K C 2.201 178.733 176.600 -0.112 0.000 1.048 166 K CA 1.825 58.052 56.287 -0.099 0.000 0.929 166 K CB -0.207 32.242 32.500 -0.084 0.000 0.713 166 K HN 0.435 nan 8.250 nan 0.000 0.439 167 K N 0.355 120.660 120.400 -0.158 0.000 2.032 167 K HA -0.130 4.180 4.320 -0.017 0.000 0.209 167 K C 1.918 178.419 176.600 -0.164 0.000 1.048 167 K CA 1.510 57.702 56.287 -0.158 0.000 0.927 167 K CB -0.035 32.342 32.500 -0.205 0.000 0.712 167 K HN 0.015 nan 8.250 nan 0.000 0.441 168 V N 1.515 121.286 119.914 -0.238 0.000 2.282 168 V HA -0.279 3.831 4.120 -0.017 0.000 0.249 168 V C 2.352 178.400 176.094 -0.077 0.000 1.057 168 V CA 2.338 64.514 62.300 -0.206 0.000 1.032 168 V CB -0.507 31.167 31.823 -0.249 0.000 0.645 168 V HN 0.497 nan 8.190 nan 0.000 0.447 169 E N -0.182 119.979 120.200 -0.065 0.000 2.072 169 E HA -0.229 4.111 4.350 -0.017 0.000 0.191 169 E C 2.196 178.785 176.600 -0.018 0.000 0.985 169 E CA 1.378 57.762 56.400 -0.026 0.000 0.801 169 E CB -0.054 29.631 29.700 -0.026 0.000 0.750 169 E HN 0.713 nan 8.360 nan 0.000 0.452 170 E N 0.140 120.320 120.200 -0.032 0.000 2.106 170 E HA -0.161 4.179 4.350 -0.017 0.000 0.192 170 E C 1.486 178.082 176.600 -0.006 0.000 0.984 170 E CA 1.076 57.464 56.400 -0.020 0.000 0.806 170 E CB 0.069 29.751 29.700 -0.030 0.000 0.750 170 E HN 0.334 nan 8.360 nan 0.000 0.458 171 E N -0.522 119.673 120.200 -0.010 0.000 2.481 171 E HA 0.117 4.457 4.350 -0.017 0.000 0.198 171 E C 0.480 177.105 176.600 0.043 0.000 1.027 171 E CA 0.148 56.556 56.400 0.015 0.000 0.900 171 E CB 0.922 30.626 29.700 0.006 0.000 0.993 171 E HN 0.287 nan 8.360 nan 0.000 0.482 172 G N 2.259 111.083 108.800 0.039 0.000 2.305 172 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.287 172 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.287 172 G C 0.158 175.123 174.900 0.108 0.000 1.036 172 G CA 0.062 45.204 45.100 0.070 0.000 0.887 172 G HN 0.184 nan 8.290 nan 0.000 0.505 173 L N -0.676 120.604 121.223 0.094 0.000 2.461 173 L HA 0.465 4.795 4.340 -0.017 0.000 0.272 173 L C 0.845 177.871 176.870 0.260 0.000 1.197 173 L CA 0.268 55.207 54.840 0.165 0.000 0.836 173 L CB 0.515 42.627 42.059 0.088 0.000 1.105 173 L HN 0.367 nan 8.230 nan 0.000 0.477 174 E N 0.867 121.258 120.200 0.318 0.000 2.392 174 E HA 0.624 4.964 4.350 -0.017 0.000 0.269 174 E C -1.216 175.569 176.600 0.309 0.000 0.924 174 E CA -0.822 55.755 56.400 0.295 0.000 0.784 174 E CB 2.773 32.613 29.700 0.232 0.000 1.292 174 E HN 0.385 nan 8.360 nan 0.000 0.447 175 V N -1.763 118.274 119.914 0.205 0.000 3.103 175 V HA 0.609 4.718 4.120 -0.017 0.000 0.318 175 V C -0.244 175.961 176.094 0.185 0.000 1.114 175 V CA -1.008 61.385 62.300 0.154 0.000 1.020 175 V CB 1.215 33.022 31.823 -0.027 0.000 1.085 175 V HN 0.589 nan 8.190 nan 0.000 0.446 176 I N 1.467 122.160 120.570 0.205 0.000 2.428 176 I HA 0.346 4.506 4.170 -0.017 0.000 0.289 176 I C 0.610 176.905 176.117 0.297 0.000 1.019 176 I CA -0.464 60.962 61.300 0.210 0.000 1.351 176 I CB 0.982 39.123 38.000 0.236 0.000 1.412 176 I HN 0.818 nan 8.210 nan 0.000 0.513 177 K N 3.934 124.439 120.400 0.174 0.000 3.451 177 K HA -0.177 4.133 4.320 -0.017 0.000 0.273 177 K C -2.105 174.564 176.600 0.114 0.000 0.944 177 K CA -0.211 56.131 56.287 0.093 0.000 0.734 177 K CB -1.041 31.428 32.500 -0.052 0.000 1.437 177 K HN 0.475 nan 8.250 nan 0.000 0.454 178 P HA -0.257 nan 4.420 nan 0.000 0.216 178 P C 1.331 178.675 177.300 0.073 0.000 1.150 178 P CA 1.321 64.481 63.100 0.100 0.000 0.837 178 P CB 0.069 31.826 31.700 0.095 0.000 0.786 179 E N 0.582 120.812 120.200 0.051 0.000 2.267 179 E HA -0.176 4.163 4.350 -0.017 0.000 0.197 179 E C 1.665 178.278 176.600 0.021 0.000 0.998 179 E CA 1.145 57.564 56.400 0.032 0.000 0.830 179 E CB -1.287 28.424 29.700 0.018 0.000 0.751 179 E HN 0.324 nan 8.360 nan 0.000 0.491 180 L N 0.106 121.340 121.223 0.017 0.000 2.395 180 L HA 0.105 4.435 4.340 -0.017 0.000 0.218 180 L C 1.684 178.574 176.870 0.034 0.000 1.130 180 L CA 0.583 55.425 54.840 0.004 0.000 0.826 180 L CB -0.599 41.434 42.059 -0.042 0.000 0.941 180 L HN 0.360 nan 8.230 nan 0.000 0.451 181 G N 0.571 109.406 108.800 0.057 0.000 2.160 181 G HA2 -0.340 3.610 3.960 -0.017 0.000 0.251 181 G HA3 -0.340 3.610 3.960 -0.017 0.000 0.251 181 G C 0.914 175.858 174.900 0.074 0.000 1.008 181 G CA 0.716 45.854 45.100 0.062 0.000 0.724 181 G HN 0.424 nan 8.290 nan 0.000 0.514 182 T N -2.433 112.184 114.554 0.105 0.000 3.023 182 T HA 0.242 4.581 4.350 -0.017 0.000 0.266 182 T C 1.016 175.768 174.700 0.087 0.000 1.093 182 T CA 1.117 63.285 62.100 0.113 0.000 1.129 182 T CB -0.056 68.934 68.868 0.203 0.000 0.899 182 T HN 0.912 nan 8.240 nan 0.000 0.491 183 K N 1.304 121.754 120.400 0.083 0.000 4.326 183 K HA -0.089 4.221 4.320 -0.017 0.000 0.299 183 K C -2.835 173.770 176.600 0.008 0.000 1.005 183 K CA -0.155 56.166 56.287 0.057 0.000 0.935 183 K CB -1.300 31.248 32.500 0.079 0.000 1.551 183 K HN 0.378 nan 8.250 nan 0.000 0.438 184 P HA -0.065 nan 4.420 nan 0.000 0.269 184 P C 0.217 177.391 177.300 -0.210 0.000 1.215 184 P CA 0.009 63.010 63.100 -0.165 0.000 0.780 184 P CB 0.483 32.036 31.700 -0.244 0.000 0.898 185 R N 0.588 121.039 120.500 -0.081 0.000 2.432 185 R HA 0.273 4.603 4.340 -0.017 0.000 0.260 185 R C -0.753 175.626 176.300 0.132 0.000 0.935 185 R CA -0.109 56.064 56.100 0.121 0.000 1.080 185 R CB -0.065 30.273 30.300 0.065 0.000 1.155 185 R HN 0.125 nan 8.270 nan 0.000 0.531 186 V N 2.478 122.325 119.914 -0.110 0.000 2.347 186 V HA 0.341 4.451 4.120 -0.017 0.000 0.280 186 V C -1.059 174.849 176.094 -0.309 0.000 1.021 186 V CA -0.670 61.577 62.300 -0.089 0.000 0.847 186 V CB 0.537 32.304 31.823 -0.093 0.000 0.990 186 V HN 0.107 nan 8.190 nan 0.000 0.444 187 Y N 3.793 123.993 120.300 -0.165 0.000 2.496 187 Y HA 0.669 5.209 4.550 -0.017 0.000 0.331 187 Y C -0.422 175.252 175.900 -0.377 0.000 1.140 187 Y CA -0.928 57.086 58.100 -0.143 0.000 1.166 187 Y CB 1.550 40.001 38.460 -0.015 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.632 121.054 120.300 0.203 0.000 2.409 188 Y HA 0.432 4.972 4.550 -0.017 0.000 0.343 188 Y C -0.181 175.792 175.900 0.122 0.000 0.973 188 Y CA -1.262 56.907 58.100 0.115 0.000 1.064 188 Y CB 1.913 40.410 38.460 0.061 0.000 1.207 188 Y HN 0.357 nan 8.280 nan 0.000 0.452 189 K N 2.607 123.140 120.400 0.220 0.000 2.182 189 K HA 0.305 4.615 4.320 -0.017 0.000 0.262 189 K C -0.278 176.412 176.600 0.150 0.000 0.957 189 K CA -0.341 56.046 56.287 0.166 0.000 0.842 189 K CB 0.507 33.074 32.500 0.112 0.000 1.099 189 K HN 0.822 nan 8.250 nan 0.000 0.438 190 N N 2.748 121.552 118.700 0.173 0.000 2.754 190 N HA -0.216 4.514 4.740 -0.017 0.000 0.248 190 N C 0.429 175.865 175.510 -0.123 0.000 1.093 190 N CA 0.443 53.540 53.050 0.078 0.000 0.699 190 N CB -0.944 37.533 38.487 -0.018 0.000 1.016 190 N HN 0.547 nan 8.380 nan 0.000 0.552 191 L N 0.549 121.823 121.223 0.085 0.000 2.265 191 L HA -0.115 4.215 4.340 -0.017 0.000 0.215 191 L C 2.253 179.153 176.870 0.051 0.000 1.117 191 L CA 1.601 56.480 54.840 0.064 0.000 0.782 191 L CB -0.649 41.491 42.059 0.134 0.000 0.914 191 L HN 0.451 nan 8.230 nan 0.000 0.441 192 Y N -2.013 118.357 120.300 0.116 0.000 2.315 192 Y HA -0.151 4.388 4.550 -0.018 0.000 0.288 192 Y C 2.260 178.221 175.900 0.103 0.000 1.154 192 Y CA 0.814 58.974 58.100 0.101 0.000 1.229 192 Y CB -0.940 37.574 38.460 0.090 0.000 0.980 192 Y HN -0.015 nan 8.280 nan 0.000 0.540 193 R N -0.215 119.915 120.500 -0.617 0.000 2.127 193 R HA -0.151 4.179 4.340 -0.017 0.000 0.238 193 R C 1.924 178.193 176.300 -0.052 0.000 1.134 193 R CA 1.587 57.483 56.100 -0.339 0.000 0.975 193 R CB -1.013 29.053 30.300 -0.390 0.000 0.865 193 R HN 0.531 nan 8.270 nan 0.000 0.447 194 F N 1.099 120.957 119.950 -0.153 0.000 2.317 194 F HA 0.067 4.583 4.527 -0.018 0.000 0.290 194 F C 1.822 177.588 175.800 -0.056 0.000 1.075 194 F CA 0.801 58.739 58.000 -0.105 0.000 1.380 194 F CB 0.333 39.257 39.000 -0.127 0.000 1.093 194 F HN -0.066 nan 8.300 nan 0.000 0.524 195 E N -0.320 119.936 120.200 0.093 0.000 2.340 195 E HA 0.013 4.353 4.350 -0.017 0.000 0.194 195 E C 0.446 177.064 176.600 0.030 0.000 0.996 195 E CA 0.253 56.681 56.400 0.046 0.000 0.869 195 E CB 0.341 30.112 29.700 0.118 0.000 0.835 195 E HN 0.114 nan 8.360 nan 0.000 0.493 196 K N 0.617 121.065 120.400 0.080 0.000 2.450 196 K HA 0.395 4.705 4.320 -0.017 0.000 0.248 196 K C 0.053 176.690 176.600 0.062 0.000 1.056 196 K CA -0.601 55.745 56.287 0.098 0.000 0.974 196 K CB 0.628 33.240 32.500 0.187 0.000 1.334 196 K HN -0.107 nan 8.250 nan 0.000 0.516 197 N N -0.395 118.341 118.700 0.060 0.000 2.697 197 N HA 0.410 5.140 4.740 -0.017 0.000 0.272 197 N C -1.091 174.455 175.510 0.061 0.000 1.381 197 N CA -0.428 52.611 53.050 -0.018 0.000 0.797 197 N CB 1.825 40.244 38.487 -0.113 0.000 1.523 197 N HN 0.472 nan 8.380 nan 0.000 0.518 198 Y N -2.604 117.691 120.300 -0.008 0.000 2.669 198 Y HA 0.799 5.340 4.550 -0.015 0.000 0.335 198 Y C -1.092 174.794 175.900 -0.023 0.000 1.116 198 Y CA -1.163 56.935 58.100 -0.005 0.000 1.081 198 Y CB 0.742 39.206 38.460 0.007 0.000 1.297 198 Y HN 0.181 nan 8.280 nan 0.000 0.484 199 V N 0.873 120.964 119.914 0.296 0.000 2.709 199 V HA 0.800 4.910 4.120 -0.017 0.000 0.308 199 V C -1.095 175.106 176.094 0.177 0.000 1.062 199 V CA 0.173 62.591 62.300 0.198 0.000 0.901 199 V CB 1.755 33.700 31.823 0.202 0.000 1.003 199 V HN 1.211 nan 8.190 nan 0.000 0.425 200 T N 4.126 118.653 114.554 -0.044 0.000 2.841 200 T HA 0.952 5.292 4.350 -0.017 0.000 0.296 200 T C -0.915 173.390 174.700 -0.658 0.000 1.166 200 T CA 0.252 62.043 62.100 -0.514 0.000 1.007 200 T CB 1.762 70.436 68.868 -0.322 0.000 1.253 200 T HN 2.082 nan 8.240 nan 0.000 0.511 201 A N 0.131 122.349 122.820 -1.003 0.000 2.522 201 A HA 0.737 5.047 4.320 -0.017 0.000 0.291 201 A C -0.652 176.633 177.584 -0.499 0.000 1.039 201 A CA -0.289 51.380 52.037 -0.613 0.000 0.643 201 A CB 0.537 19.342 19.000 -0.325 0.000 1.310 201 A HN 1.335 nan 8.150 nan 0.000 0.436 202 G N 0.005 108.644 108.800 -0.268 0.000 2.544 202 G HA2 0.612 4.562 3.960 -0.017 0.000 0.313 202 G HA3 0.612 4.562 3.960 -0.017 0.000 0.313 202 G C -1.186 173.807 174.900 0.156 0.000 1.316 202 G CA -0.390 44.678 45.100 -0.055 0.000 0.944 202 G HN 0.530 nan 8.290 nan 0.000 0.489 203 I N 1.796 122.482 120.570 0.194 0.000 2.353 203 I HA 0.409 4.569 4.170 -0.017 0.000 0.293 203 I C 0.082 176.316 176.117 0.196 0.000 0.992 203 I CA -0.401 61.009 61.300 0.184 0.000 1.268 203 I CB 1.592 39.716 38.000 0.206 0.000 1.387 203 I HN 0.212 nan 8.210 nan 0.000 0.478 204 L N 6.357 127.649 121.223 0.115 0.000 2.365 204 L HA 0.710 5.040 4.340 -0.017 0.000 0.273 204 L C -0.943 175.935 176.870 0.014 0.000 1.000 204 L CA -0.957 53.925 54.840 0.070 0.000 0.819 204 L CB 2.015 44.058 42.059 -0.026 0.000 1.284 204 L HN 0.164 nan 8.230 nan 0.000 0.418 205 V N 2.376 122.311 119.914 0.035 0.000 2.443 205 V HA 0.254 4.364 4.120 -0.017 0.000 0.293 205 V C -0.005 176.089 176.094 0.000 0.000 1.021 205 V CA -0.352 61.917 62.300 -0.051 0.000 0.848 205 V CB 1.340 33.047 31.823 -0.194 0.000 0.998 205 V HN 0.913 nan 8.190 nan 0.000 0.424 206 Q N 3.387 123.173 119.800 -0.024 0.000 2.475 206 Q HA -0.269 4.061 4.340 -0.017 0.000 0.280 206 Q C 1.227 177.221 176.000 -0.009 0.000 1.234 206 Q CA 0.896 56.693 55.803 -0.011 0.000 0.873 206 Q CB -1.352 27.388 28.738 0.004 0.000 1.256 206 Q HN 1.623 nan 8.270 nan 0.000 0.475 207 G N -1.045 107.738 108.800 -0.027 0.000 2.176 207 G HA2 -0.250 3.700 3.960 -0.017 0.000 0.253 207 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.253 207 G C -0.234 174.640 174.900 -0.043 0.000 0.979 207 G CA 0.287 45.358 45.100 -0.049 0.000 0.641 207 G HN 0.404 nan 8.290 nan 0.000 0.530 208 D N -0.493 119.909 120.400 0.004 0.000 2.433 208 D HA 0.474 5.104 4.640 -0.017 0.000 0.236 208 D C 0.514 176.865 176.300 0.085 0.000 1.026 208 D CA -0.282 53.737 54.000 0.032 0.000 0.884 208 D CB 1.551 42.383 40.800 0.052 0.000 1.384 208 D HN 0.145 nan 8.370 nan 0.000 0.477 209 C N 1.762 121.116 119.300 0.090 0.000 2.590 209 C HA 0.021 4.471 4.460 -0.017 0.000 0.411 209 C C 0.447 175.541 174.990 0.172 0.000 1.420 209 C CA -0.181 58.921 59.018 0.140 0.000 1.643 209 C CB -1.663 26.157 27.740 0.133 0.000 2.528 209 C HN 0.348 nan 8.230 nan 0.000 0.606 210 F N 3.677 123.658 119.950 0.053 0.000 2.385 210 F HA 0.357 4.876 4.527 -0.013 0.000 0.360 210 F C 0.345 176.178 175.800 0.056 0.000 1.122 210 F CA -0.351 57.677 58.000 0.047 0.000 1.090 210 F CB 0.390 39.415 39.000 0.041 0.000 1.150 210 F HN 0.663 nan 8.300 nan 0.000 0.472 211 E N 3.695 123.575 120.200 -0.533 0.000 2.266 211 E HA 0.464 4.804 4.350 -0.017 0.000 0.277 211 E C 0.752 177.054 176.600 -0.497 0.000 1.018 211 E CA 0.302 56.495 56.400 -0.346 0.000 0.840 211 E CB 1.124 30.699 29.700 -0.208 0.000 1.082 211 E HN 0.978 nan 8.360 nan 0.000 0.395 212 G N 2.451 111.148 108.800 -0.173 0.000 2.176 212 G HA2 -0.295 3.654 3.960 -0.017 0.000 0.253 212 G HA3 -0.295 3.654 3.960 -0.017 0.000 0.253 212 G C 0.274 175.227 174.900 0.089 0.000 0.979 212 G CA 0.034 45.087 45.100 -0.077 0.000 0.641 212 G HN 0.811 nan 8.290 nan 0.000 0.530 213 A N 0.181 123.137 122.820 0.227 0.000 2.498 213 A HA 0.545 4.855 4.320 -0.017 0.000 0.239 213 A C 0.636 178.320 177.584 0.167 0.000 1.068 213 A CA 0.562 52.811 52.037 0.353 0.000 0.766 213 A CB 0.272 19.523 19.000 0.418 0.000 1.003 213 A HN 0.435 nan 8.150 nan 0.000 0.497 214 K N 1.567 122.043 120.400 0.127 0.000 2.276 214 K HA 0.460 4.770 4.320 -0.017 0.000 0.285 214 K C -1.056 175.564 176.600 0.033 0.000 1.062 214 K CA -0.266 56.064 56.287 0.073 0.000 0.918 214 K CB 1.281 33.819 32.500 0.064 0.000 1.055 214 K HN 0.417 nan 8.250 nan 0.000 0.477 215 V N 3.483 123.400 119.914 0.005 0.000 2.555 215 V HA 0.409 4.519 4.120 -0.017 0.000 0.302 215 V C -0.325 175.800 176.094 0.052 0.000 1.038 215 V CA -0.970 61.291 62.300 -0.065 0.000 0.887 215 V CB 1.849 33.442 31.823 -0.384 0.000 0.991 215 V HN 0.415 nan 8.190 nan 0.000 0.434 216 V N 5.237 125.146 119.914 -0.008 0.000 2.638 216 V HA 0.511 4.621 4.120 -0.017 0.000 0.306 216 V C -0.768 175.229 176.094 -0.162 0.000 1.052 216 V CA -0.612 61.641 62.300 -0.079 0.000 0.885 216 V CB 1.980 33.772 31.823 -0.051 0.000 0.999 216 V HN 0.692 nan 8.190 nan 0.000 0.424 217 L N 5.492 126.478 121.223 -0.394 0.000 2.296 217 L HA 0.647 4.977 4.340 -0.017 0.000 0.286 217 L C -0.313 176.467 176.870 -0.150 0.000 1.023 217 L CA 0.212 54.847 54.840 -0.342 0.000 0.812 217 L CB 1.099 42.703 42.059 -0.758 0.000 1.223 217 L HN 0.611 nan 8.230 nan 0.000 0.421 218 K N 2.632 123.027 120.400 -0.009 0.000 2.328 218 K HA 0.761 5.071 4.320 -0.017 0.000 0.246 218 K C -1.133 175.509 176.600 0.070 0.000 0.955 218 K CA -0.747 55.550 56.287 0.017 0.000 0.817 218 K CB 2.116 34.611 32.500 -0.008 0.000 1.208 218 K HN 0.634 nan 8.250 nan 0.000 0.432 219 S N -0.404 115.295 115.700 -0.002 0.000 2.776 219 S HA 0.527 4.987 4.470 -0.017 0.000 0.284 219 S C 0.422 174.961 174.600 -0.101 0.000 1.160 219 S CA -0.175 57.950 58.200 -0.124 0.000 1.051 219 S CB 1.229 64.285 63.200 -0.239 0.000 1.037 219 S HN 0.953 nan 8.310 nan 0.000 0.485 220 G N 1.629 110.370 108.800 -0.100 0.000 2.147 220 G HA2 0.180 4.130 3.960 -0.017 0.000 0.244 220 G HA3 0.180 4.130 3.960 -0.017 0.000 0.244 220 G C 1.266 176.137 174.900 -0.048 0.000 1.005 220 G CA 0.604 45.661 45.100 -0.072 0.000 0.713 220 G HN 2.491 nan 8.290 nan 0.000 0.515 221 G N -1.027 107.749 108.800 -0.041 0.000 2.199 221 G HA2 -0.161 3.789 3.960 -0.017 0.000 0.254 221 G HA3 -0.161 3.789 3.960 -0.017 0.000 0.254 221 G C 0.323 175.207 174.900 -0.027 0.000 0.982 221 G CA 1.331 46.413 45.100 -0.030 0.000 0.632 221 G HN 1.882 nan 8.290 nan 0.000 0.529 222 K N 0.593 120.975 120.400 -0.030 0.000 2.221 222 K HA 0.697 5.006 4.320 -0.017 0.000 0.258 222 K C -0.135 176.447 176.600 -0.030 0.000 0.944 222 K CA -0.898 55.372 56.287 -0.027 0.000 0.823 222 K CB 2.380 34.865 32.500 -0.026 0.000 1.113 222 K HN 0.186 nan 8.250 nan 0.000 0.431 223 E N 1.968 122.147 120.200 -0.035 0.000 2.465 223 E HA -0.058 4.282 4.350 -0.017 0.000 0.260 223 E C -0.132 176.434 176.600 -0.056 0.000 0.980 223 E CA -0.114 56.253 56.400 -0.054 0.000 0.927 223 E CB 0.700 30.368 29.700 -0.053 0.000 0.934 223 E HN 0.540 nan 8.360 nan 0.000 0.459 224 V N 3.344 123.207 119.914 -0.084 0.000 3.455 224 V HA 0.369 4.479 4.120 -0.017 0.000 0.250 224 V C 0.201 176.207 176.094 -0.147 0.000 1.230 224 V CA 0.782 63.038 62.300 -0.073 0.000 1.105 224 V CB 0.508 32.331 31.823 0.001 0.000 0.850 224 V HN 0.740 nan 8.190 nan 0.000 0.461 225 A N -0.077 122.579 122.820 -0.273 0.000 2.601 225 A HA 0.816 5.126 4.320 -0.017 0.000 0.291 225 A C -0.781 176.576 177.584 -0.379 0.000 1.075 225 A CA 0.249 52.085 52.037 -0.335 0.000 0.671 225 A CB 1.640 20.335 19.000 -0.507 0.000 1.277 225 A HN 0.512 nan 8.150 nan 0.000 0.417 226 S N -0.615 115.017 115.700 -0.113 0.000 2.550 226 S HA 1.020 5.479 4.470 -0.017 0.000 0.270 226 S C -0.560 174.208 174.600 0.280 0.000 1.145 226 S CA 0.024 58.261 58.200 0.063 0.000 0.852 226 S CB 1.337 64.546 63.200 0.016 0.000 1.119 226 S HN 2.694 nan 8.310 nan 0.000 0.465 227 A N 0.992 123.977 122.820 0.275 0.000 2.566 227 A HA 0.769 5.078 4.320 -0.017 0.000 0.290 227 A C -1.836 175.804 177.584 0.093 0.000 1.071 227 A CA -0.911 51.232 52.037 0.178 0.000 0.658 227 A CB 0.957 20.061 19.000 0.175 0.000 1.285 227 A HN 0.835 nan 8.150 nan 0.000 0.427 228 E N 0.873 121.113 120.200 0.067 0.000 2.199 228 E HA 0.523 4.863 4.350 -0.017 0.000 0.269 228 E C -0.392 176.245 176.600 0.062 0.000 0.899 228 E CA -0.667 55.769 56.400 0.060 0.000 0.772 228 E CB 1.937 31.667 29.700 0.049 0.000 1.155 228 E HN 0.798 nan 8.360 nan 0.000 0.408 229 T N 0.606 115.212 114.554 0.086 0.000 2.932 229 T HA 0.049 4.389 4.350 -0.017 0.000 0.312 229 T C 0.457 175.182 174.700 0.043 0.000 1.071 229 T CA -0.832 61.326 62.100 0.097 0.000 1.128 229 T CB 0.329 69.289 68.868 0.154 0.000 0.984 229 T HN 0.505 nan 8.240 nan 0.000 0.549 230 N N 1.424 120.139 118.700 0.025 0.000 2.374 230 N HA 0.173 4.903 4.740 -0.017 0.000 0.284 230 N C 0.798 176.300 175.510 -0.013 0.000 1.280 230 N CA -1.221 51.840 53.050 0.018 0.000 0.963 230 N CB -0.320 38.162 38.487 -0.008 0.000 1.141 230 N HN 0.708 nan 8.380 nan 0.000 0.565 231 F N -3.011 116.872 119.950 -0.111 0.000 2.641 231 F HA 0.285 4.810 4.527 -0.004 0.000 0.298 231 F C 0.946 176.596 175.800 -0.249 0.000 1.146 231 F CA 0.091 57.961 58.000 -0.218 0.000 1.464 231 F CB -0.598 38.217 39.000 -0.308 0.000 1.101 231 F HN 0.257 nan 8.300 nan 0.000 0.585 232 F N 1.004 120.634 119.950 -0.532 0.000 2.727 232 F HA 0.376 4.894 4.527 -0.016 0.000 0.302 232 F C 1.911 177.640 175.800 -0.117 0.000 1.097 232 F CA 0.344 58.129 58.000 -0.358 0.000 1.330 232 F CB 0.290 39.003 39.000 -0.478 0.000 1.084 232 F HN 0.206 nan 8.300 nan 0.000 0.578 233 G N 1.020 109.858 108.800 0.064 0.000 2.153 233 G HA2 -0.278 3.672 3.960 -0.017 0.000 0.252 233 G HA3 -0.278 3.672 3.960 -0.017 0.000 0.252 233 G C -0.022 174.943 174.900 0.108 0.000 0.994 233 G CA -0.055 45.120 45.100 0.125 0.000 0.698 233 G HN 0.413 nan 8.290 nan 0.000 0.521 234 E N -0.819 119.398 120.200 0.028 0.000 2.227 234 E HA 0.726 5.066 4.350 -0.017 0.000 0.268 234 E C -0.110 176.469 176.600 -0.035 0.000 0.990 234 E CA -0.710 55.640 56.400 -0.083 0.000 0.856 234 E CB 1.171 30.755 29.700 -0.192 0.000 1.159 234 E HN 0.573 nan 8.360 nan 0.000 0.401 235 F N -0.869 118.962 119.950 -0.199 0.000 2.626 235 F HA 0.667 5.183 4.527 -0.018 0.000 0.311 235 F C -1.189 174.365 175.800 -0.410 0.000 1.088 235 F CA -1.166 56.636 58.000 -0.331 0.000 0.949 235 F CB 1.572 40.325 39.000 -0.411 0.000 1.322 235 F HN 0.210 nan 8.300 nan 0.000 0.461 236 K N 2.994 123.192 120.400 -0.337 0.000 2.619 236 K HA 0.459 4.769 4.320 -0.017 0.000 0.251 236 K C -2.443 174.025 176.600 -0.220 0.000 0.987 236 K CA -0.434 55.651 56.287 -0.337 0.000 0.844 236 K CB 1.231 33.517 32.500 -0.358 0.000 1.237 236 K HN 0.773 nan 8.250 nan 0.000 0.447 237 F N 3.296 123.345 119.950 0.166 0.000 2.334 237 F HA 0.243 4.760 4.527 -0.016 0.000 0.367 237 F C 0.720 176.572 175.800 0.087 0.000 1.115 237 F CA -0.730 57.330 58.000 0.099 0.000 1.116 237 F CB 1.068 40.117 39.000 0.082 0.000 1.230 237 F HN 0.481 nan 8.300 nan 0.000 0.484 238 D N 1.771 122.307 120.400 0.227 0.000 2.529 238 D HA 0.529 5.159 4.640 -0.017 0.000 0.273 238 D C 0.419 176.783 176.300 0.106 0.000 1.197 238 D CA 0.353 54.485 54.000 0.219 0.000 1.070 238 D CB 1.620 42.567 40.800 0.245 0.000 1.134 238 D HN 0.603 nan 8.370 nan 0.000 0.590 239 A N -0.071 122.847 122.820 0.163 0.000 2.822 239 A HA -0.193 4.117 4.320 -0.017 0.000 0.287 239 A C -0.140 177.482 177.584 0.063 0.000 1.479 239 A CA 0.694 52.779 52.037 0.079 0.000 0.779 239 A CB -2.289 16.573 19.000 -0.229 0.000 1.022 239 A HN 0.359 nan 8.150 nan 0.000 0.532 240 L N 0.551 121.814 121.223 0.067 0.000 2.312 240 L HA 0.416 4.745 4.340 -0.017 0.000 0.281 240 L C 0.414 177.349 176.870 0.108 0.000 1.070 240 L CA -0.885 53.976 54.840 0.035 0.000 0.805 240 L CB 0.845 42.810 42.059 -0.157 0.000 1.174 240 L HN 0.297 nan 8.230 nan 0.000 0.434 241 D N 1.494 122.004 120.400 0.182 0.000 2.354 241 D HA 0.144 4.774 4.640 -0.017 0.000 0.247 241 D C -0.117 176.304 176.300 0.203 0.000 1.138 241 D CA -0.358 53.736 54.000 0.155 0.000 0.958 241 D CB 0.803 41.679 40.800 0.126 0.000 1.144 241 D HN 0.394 nan 8.370 nan 0.000 0.458 242 N N -0.117 118.656 118.700 0.122 0.000 2.441 242 N HA 0.410 5.140 4.740 -0.017 0.000 0.251 242 N C 0.585 176.150 175.510 0.091 0.000 1.242 242 N CA 0.337 53.453 53.050 0.110 0.000 0.898 242 N CB 1.127 39.644 38.487 0.050 0.000 1.100 242 N HN 0.615 nan 8.380 nan 0.000 0.443 243 G N -0.180 108.672 108.800 0.086 0.000 2.362 243 G HA2 0.027 3.977 3.960 -0.017 0.000 0.288 243 G HA3 0.027 3.977 3.960 -0.017 0.000 0.288 243 G C -1.734 173.129 174.900 -0.063 0.000 1.305 243 G CA -0.803 44.262 45.100 -0.058 0.000 0.910 243 G HN 0.533 nan 8.290 nan 0.000 0.518 244 E N -0.555 119.518 120.200 -0.211 0.000 2.191 244 E HA 0.695 5.035 4.350 -0.017 0.000 0.278 244 E C -1.227 175.196 176.600 -0.295 0.000 0.972 244 E CA -0.676 55.655 56.400 -0.115 0.000 0.804 244 E CB 1.108 30.764 29.700 -0.074 0.000 1.110 244 E HN 0.432 nan 8.360 nan 0.000 0.394 245 Y N 0.739 121.046 120.300 0.011 0.000 2.634 245 Y HA 0.434 4.974 4.550 -0.016 0.000 0.340 245 Y C -0.186 175.724 175.900 0.016 0.000 1.058 245 Y CA -0.844 57.261 58.100 0.008 0.000 1.081 245 Y CB 2.554 41.025 38.460 0.020 0.000 1.295 245 Y HN 0.328 nan 8.280 nan 0.000 0.487 246 T N 1.573 116.238 114.554 0.186 0.000 2.848 246 T HA 0.546 4.886 4.350 -0.017 0.000 0.285 246 T C -1.331 173.431 174.700 0.103 0.000 0.995 246 T CA -0.627 61.537 62.100 0.107 0.000 0.970 246 T CB 1.197 70.091 68.868 0.044 0.000 0.976 246 T HN 0.310 nan 8.240 nan 0.000 0.441 247 V N 3.993 123.979 119.914 0.120 0.000 2.370 247 V HA 0.417 4.527 4.120 -0.017 0.000 0.283 247 V C -0.052 176.099 176.094 0.096 0.000 1.023 247 V CA -0.701 61.675 62.300 0.127 0.000 0.857 247 V CB 1.379 33.343 31.823 0.236 0.000 0.985 247 V HN 0.836 nan 8.190 nan 0.000 0.443 248 E N 5.526 125.755 120.200 0.048 0.000 2.165 248 E HA 0.616 4.956 4.350 -0.017 0.000 0.266 248 E C -1.164 175.463 176.600 0.046 0.000 0.889 248 E CA -0.495 55.933 56.400 0.046 0.000 0.756 248 E CB 2.599 32.307 29.700 0.014 0.000 1.131 248 E HN 0.537 nan 8.360 nan 0.000 0.411 249 I N 1.893 122.525 120.570 0.104 0.000 2.474 249 I HA 0.314 4.474 4.170 -0.017 0.000 0.294 249 I C -0.457 175.710 176.117 0.083 0.000 1.005 249 I CA -0.644 60.708 61.300 0.086 0.000 1.113 249 I CB 1.770 39.848 38.000 0.130 0.000 1.289 249 I HN 0.393 nan 8.210 nan 0.000 0.436 250 D N 5.317 125.752 120.400 0.058 0.000 2.696 250 D HA 0.694 5.324 4.640 -0.017 0.000 0.251 250 D C -1.475 174.848 176.300 0.038 0.000 1.188 250 D CA -0.174 53.851 54.000 0.043 0.000 0.876 250 D CB 2.348 43.171 40.800 0.039 0.000 1.334 250 D HN 0.676 nan 8.370 nan 0.000 0.540 251 A N 3.137 125.934 122.820 -0.037 0.000 2.488 251 A HA 0.455 4.765 4.320 -0.017 0.000 0.295 251 A C -0.202 177.190 177.584 -0.320 0.000 1.045 251 A CA -0.541 51.395 52.037 -0.168 0.000 0.703 251 A CB 1.373 20.185 19.000 -0.314 0.000 1.271 251 A HN 0.526 nan 8.150 nan 0.000 0.400 252 D N 1.214 121.436 120.400 -0.297 0.000 2.708 252 D HA -0.086 4.544 4.640 -0.017 0.000 0.236 252 D C 1.334 177.570 176.300 -0.107 0.000 1.146 252 D CA 3.054 56.928 54.000 -0.210 0.000 0.662 252 D CB -1.002 39.561 40.800 -0.394 0.000 1.059 252 D HN 2.367 nan 8.370 nan 0.000 0.428 253 G N -0.774 107.994 108.800 -0.052 0.000 2.184 253 G HA2 -0.388 3.562 3.960 -0.017 0.000 0.264 253 G HA3 -0.388 3.562 3.960 -0.017 0.000 0.264 253 G C 0.484 175.365 174.900 -0.030 0.000 0.975 253 G CA 0.884 45.968 45.100 -0.027 0.000 0.642 253 G HN 0.613 nan 8.290 nan 0.000 0.536 254 K N 0.537 120.905 120.400 -0.054 0.000 2.118 254 K HA 0.675 4.985 4.320 -0.017 0.000 0.254 254 K C 0.202 176.802 176.600 0.001 0.000 0.961 254 K CA 0.087 56.356 56.287 -0.029 0.000 0.876 254 K CB 1.612 34.082 32.500 -0.050 0.000 1.077 254 K HN 0.390 nan 8.250 nan 0.000 0.440 255 S N 0.959 116.681 115.700 0.037 0.000 2.542 255 S HA 0.569 5.029 4.470 -0.017 0.000 0.293 255 S C -1.515 173.169 174.600 0.140 0.000 1.089 255 S CA -0.824 57.416 58.200 0.067 0.000 0.961 255 S CB 1.071 64.292 63.200 0.035 0.000 1.062 255 S HN 0.627 nan 8.310 nan 0.000 0.483 256 Y N 1.106 121.409 120.300 0.005 0.000 2.513 256 Y HA 0.618 5.159 4.550 -0.016 0.000 0.340 256 Y C -1.066 174.850 175.900 0.026 0.000 1.055 256 Y CA -0.120 57.992 58.100 0.020 0.000 1.020 256 Y CB 1.981 40.461 38.460 0.033 0.000 1.301 256 Y HN 1.200 nan 8.280 nan 0.000 0.453 257 S N 3.774 119.202 115.700 -0.453 0.000 2.541 257 S HA 0.753 5.213 4.470 -0.017 0.000 0.271 257 S C -1.922 172.452 174.600 -0.376 0.000 1.133 257 S CA -0.653 57.407 58.200 -0.234 0.000 0.876 257 S CB 2.516 65.645 63.200 -0.118 0.000 1.105 257 S HN 0.705 nan 8.310 nan 0.000 0.470 258 D N 0.383 120.719 120.400 -0.106 0.000 2.623 258 D HA 0.603 5.233 4.640 -0.017 0.000 0.241 258 D C -0.762 175.569 176.300 0.051 0.000 1.241 258 D CA -0.107 53.867 54.000 -0.043 0.000 0.788 258 D CB 2.178 43.014 40.800 0.060 0.000 1.413 258 D HN 0.807 nan 8.370 nan 0.000 0.429 259 T N -1.343 113.241 114.554 0.050 0.000 2.934 259 T HA 0.697 5.037 4.350 -0.017 0.000 0.283 259 T C -0.548 174.214 174.700 0.104 0.000 1.005 259 T CA -0.708 61.436 62.100 0.074 0.000 1.041 259 T CB 1.420 70.313 68.868 0.042 0.000 1.042 259 T HN 0.309 nan 8.240 nan 0.000 0.505 260 V N 1.713 121.708 119.914 0.136 0.000 2.733 260 V HA 0.602 4.712 4.120 -0.017 0.000 0.306 260 V C -1.275 174.916 176.094 0.163 0.000 1.084 260 V CA -0.746 61.639 62.300 0.141 0.000 0.905 260 V CB 2.149 34.067 31.823 0.158 0.000 1.010 260 V HN 0.968 nan 8.190 nan 0.000 0.424 261 V N 7.632 127.612 119.914 0.110 0.000 2.370 261 V HA 0.525 4.635 4.120 -0.017 0.000 0.283 261 V C -0.224 175.926 176.094 0.094 0.000 1.023 261 V CA -0.557 61.804 62.300 0.101 0.000 0.857 261 V CB 1.515 33.368 31.823 0.050 0.000 0.985 261 V HN 0.639 nan 8.190 nan 0.000 0.443 262 I N 4.253 124.909 120.570 0.143 0.000 2.328 262 I HA 0.380 4.540 4.170 -0.017 0.000 0.287 262 I C -0.294 175.861 176.117 0.064 0.000 1.012 262 I CA -0.076 61.282 61.300 0.097 0.000 1.195 262 I CB 1.222 39.317 38.000 0.158 0.000 1.350 262 I HN 0.664 nan 8.210 nan 0.000 0.464 263 D N 6.229 126.638 120.400 0.015 0.000 2.443 263 D HA 0.218 4.848 4.640 -0.017 0.000 0.281 263 D C -0.096 176.191 176.300 -0.021 0.000 1.210 263 D CA -0.132 53.870 54.000 0.003 0.000 0.875 263 D CB 0.359 41.159 40.800 -0.000 0.000 1.125 263 D HN 0.405 nan 8.370 nan 0.000 0.503 264 D N 1.464 121.849 120.400 -0.025 0.000 2.983 264 D HA -0.207 4.423 4.640 -0.017 0.000 0.225 264 D C -0.406 175.845 176.300 -0.082 0.000 1.174 264 D CA 1.042 55.012 54.000 -0.050 0.000 0.831 264 D CB -0.442 40.331 40.800 -0.045 0.000 1.104 264 D HN 0.549 nan 8.370 nan 0.000 0.421 265 K N -0.568 119.777 120.400 -0.092 0.000 2.508 265 K HA 0.525 4.835 4.320 -0.017 0.000 0.260 265 K C -0.668 175.812 176.600 -0.201 0.000 0.949 265 K CA -0.628 55.578 56.287 -0.136 0.000 0.834 265 K CB 2.160 34.598 32.500 -0.103 0.000 1.365 265 K HN -0.204 nan 8.250 nan 0.000 0.437 266 S N 0.974 116.476 115.700 -0.329 0.000 2.578 266 S HA 0.493 4.953 4.470 -0.017 0.000 0.283 266 S C -0.579 173.775 174.600 -0.410 0.000 1.195 266 S CA -0.785 57.070 58.200 -0.575 0.000 1.050 266 S CB 1.395 63.828 63.200 -1.278 0.000 1.012 266 S HN 0.266 nan 8.310 nan 0.000 0.511 267 V N 2.370 122.095 119.914 -0.316 0.000 2.555 267 V HA 0.440 4.550 4.120 -0.017 0.000 0.302 267 V C -0.664 175.373 176.094 -0.094 0.000 1.038 267 V CA -0.808 61.402 62.300 -0.150 0.000 0.887 267 V CB 2.010 33.795 31.823 -0.062 0.000 0.991 267 V HN 0.849 nan 8.190 nan 0.000 0.434 268 D N 3.103 123.454 120.400 -0.082 0.000 2.440 268 D HA 0.391 5.020 4.640 -0.017 0.000 0.239 268 D C 0.551 176.798 176.300 -0.088 0.000 1.084 268 D CA -0.343 53.598 54.000 -0.099 0.000 0.843 268 D CB 1.485 42.210 40.800 -0.126 0.000 1.097 268 D HN 0.398 nan 8.370 nan 0.000 0.531 269 L N 3.215 124.391 121.223 -0.078 0.000 2.610 269 L HA 0.282 4.612 4.340 -0.017 0.000 0.232 269 L C 1.597 178.426 176.870 -0.068 0.000 1.149 269 L CA 0.312 55.140 54.840 -0.021 0.000 0.872 269 L CB -1.032 41.067 42.059 0.066 0.000 0.992 269 L HN 0.725 nan 8.230 nan 0.000 0.447 270 G N 0.357 109.052 108.800 -0.174 0.000 2.562 270 G HA2 -0.311 3.638 3.960 -0.017 0.000 0.250 270 G HA3 -0.311 3.638 3.960 -0.017 0.000 0.250 270 G C -0.326 174.406 174.900 -0.281 0.000 1.269 270 G CA -0.498 44.447 45.100 -0.258 0.000 0.919 270 G HN 0.068 nan 8.290 nan 0.000 0.574 271 F N 0.519 120.427 119.950 -0.071 0.000 2.445 271 F HA 0.536 5.052 4.527 -0.018 0.000 0.359 271 F C 1.158 176.901 175.800 -0.095 0.000 1.101 271 F CA -0.280 57.676 58.000 -0.073 0.000 1.177 271 F CB 0.843 39.812 39.000 -0.052 0.000 1.110 271 F HN 0.242 nan 8.300 nan 0.000 0.522 272 I N 5.323 125.933 120.570 0.067 0.000 2.306 272 I HA 0.175 4.335 4.170 -0.017 0.000 0.288 272 I C -0.440 175.613 176.117 -0.106 0.000 1.036 272 I CA -0.593 60.607 61.300 -0.167 0.000 1.221 272 I CB 0.648 38.423 38.000 -0.375 0.000 1.385 272 I HN 0.466 nan 8.210 nan 0.000 0.472 273 K N 7.517 127.867 120.400 -0.083 0.000 2.285 273 K HA 0.561 4.871 4.320 -0.017 0.000 0.286 273 K C -0.637 175.926 176.600 -0.062 0.000 1.072 273 K CA -0.271 55.985 56.287 -0.053 0.000 0.913 273 K CB 1.170 33.653 32.500 -0.029 0.000 1.067 273 K HN 0.487 nan 8.250 nan 0.000 0.479 274 L N 0.000 121.183 121.223 -0.066 0.000 2.949 274 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 274 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 274 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502