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 2c2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.128 176.094 0.057 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 G N 1.811 110.639 108.800 0.046 0.000 2.777 2 G HA2 0.384 4.327 3.960 -0.029 0.000 0.211 2 G HA3 0.384 4.327 3.960 -0.029 0.000 0.211 2 G C 0.429 175.388 174.900 0.097 0.000 1.149 2 G CA 0.912 46.048 45.100 0.060 0.000 0.785 2 G HN 0.819 nan 8.290 nan 0.000 0.536 3 S N -1.384 114.369 115.700 0.090 0.000 2.547 3 S HA 0.672 5.125 4.470 -0.029 0.000 0.270 3 S C -1.620 172.999 174.600 0.031 0.000 1.150 3 S CA -0.651 57.625 58.200 0.128 0.000 0.850 3 S CB 1.210 64.549 63.200 0.232 0.000 1.118 3 S HN 0.060 nan 8.310 nan 0.000 0.461 4 L N 2.830 124.054 121.223 0.002 0.000 2.309 4 L HA 0.698 5.021 4.340 -0.029 0.000 0.261 4 L C -0.782 175.998 176.870 -0.150 0.000 1.021 4 L CA -0.891 53.899 54.840 -0.082 0.000 0.823 4 L CB 2.161 44.194 42.059 -0.044 0.000 1.366 4 L HN 0.669 nan 8.230 nan 0.000 0.423 5 N N 0.383 118.917 118.700 -0.277 0.000 2.258 5 N HA 0.431 5.154 4.740 -0.029 0.000 0.299 5 N C -1.568 173.943 175.510 0.002 0.000 1.047 5 N CA -0.450 52.416 53.050 -0.306 0.000 0.814 5 N CB 2.296 40.069 38.487 -1.190 0.000 1.413 5 N HN 0.400 nan 8.380 nan 0.000 0.478 6 C N 1.510 120.948 119.300 0.229 0.000 2.391 6 C HA 0.668 5.111 4.460 -0.029 0.000 0.339 6 C C 0.435 175.760 174.990 0.558 0.000 1.205 6 C CA -0.641 58.630 59.018 0.421 0.000 1.937 6 C CB 0.451 28.425 27.740 0.389 0.000 2.341 6 C HN 0.695 nan 8.230 nan 0.000 0.516 7 I N 2.400 123.337 120.570 0.611 0.000 2.607 7 I HA 0.756 4.909 4.170 -0.029 0.000 0.290 7 I C -1.252 175.115 176.117 0.417 0.000 1.129 7 I CA -0.123 61.495 61.300 0.531 0.000 1.042 7 I CB 1.364 39.667 38.000 0.505 0.000 1.242 7 I HN 0.502 nan 8.210 nan 0.000 0.421 8 V N 6.446 126.475 119.914 0.191 0.000 3.120 8 V HA 0.905 5.007 4.120 -0.029 0.000 0.303 8 V C -1.264 174.844 176.094 0.023 0.000 1.238 8 V CA -0.198 62.110 62.300 0.014 0.000 1.008 8 V CB 2.226 33.694 31.823 -0.592 0.000 1.064 8 V HN 0.857 nan 8.190 nan 0.000 0.434 9 A N 3.706 126.570 122.820 0.073 0.000 2.331 9 A HA 0.908 5.211 4.320 -0.029 0.000 0.320 9 A C -1.165 176.498 177.584 0.131 0.000 1.138 9 A CA -0.395 51.688 52.037 0.077 0.000 0.790 9 A CB 1.693 20.803 19.000 0.183 0.000 1.206 9 A HN 1.721 nan 8.150 nan 0.000 0.470 10 V N 2.981 122.861 119.914 -0.057 0.000 2.777 10 V HA 0.643 4.745 4.120 -0.029 0.000 0.306 10 V C 0.176 176.234 176.094 -0.061 0.000 1.112 10 V CA 0.114 62.435 62.300 0.035 0.000 0.917 10 V CB 2.136 33.904 31.823 -0.091 0.000 1.018 10 V HN 1.511 nan 8.190 nan 0.000 0.426 11 S N 4.064 119.829 115.700 0.109 0.000 2.634 11 S HA 0.196 4.649 4.470 -0.029 0.000 0.261 11 S C 1.000 175.669 174.600 0.115 0.000 1.271 11 S CA 0.641 58.907 58.200 0.109 0.000 0.985 11 S CB 0.990 64.432 63.200 0.403 0.000 0.968 11 S HN 0.962 nan 8.310 nan 0.000 0.568 12 Q N 1.037 120.898 119.800 0.101 0.000 2.135 12 Q HA -0.186 4.137 4.340 -0.029 0.000 0.204 12 Q C 1.235 177.304 176.000 0.116 0.000 0.981 12 Q CA 1.748 57.598 55.803 0.078 0.000 0.856 12 Q CB -0.324 28.441 28.738 0.044 0.000 0.902 12 Q HN 0.885 nan 8.270 nan 0.000 0.425 13 N N -0.526 118.275 118.700 0.168 0.000 2.362 13 N HA -0.045 4.678 4.740 -0.029 0.000 0.211 13 N C -0.164 175.551 175.510 0.341 0.000 1.170 13 N CA 0.321 53.503 53.050 0.218 0.000 0.828 13 N CB 0.386 39.011 38.487 0.230 0.000 1.034 13 N HN 0.220 nan 8.380 nan 0.000 0.475 14 M N -1.739 118.038 119.600 0.295 0.000 2.899 14 M HA -0.117 4.346 4.480 -0.029 0.000 0.195 14 M C 0.418 176.955 176.300 0.395 0.000 0.603 14 M CA 0.636 56.148 55.300 0.354 0.000 0.712 14 M CB -2.379 30.438 32.600 0.362 0.000 2.569 14 M HN 0.360 nan 8.290 nan 0.000 0.406 15 G N 1.088 110.038 108.800 0.249 0.000 2.415 15 G HA2 0.572 4.515 3.960 -0.029 0.000 0.269 15 G HA3 0.572 4.515 3.960 -0.029 0.000 0.269 15 G C 1.018 175.974 174.900 0.094 0.000 1.209 15 G CA -0.101 44.953 45.100 -0.078 0.000 0.835 15 G HN 0.710 nan 8.290 nan 0.000 0.534 16 I N -0.341 120.194 120.570 -0.057 0.000 4.403 16 I HA 0.525 4.677 4.170 -0.029 0.000 0.331 16 I C 0.648 176.639 176.117 -0.209 0.000 1.327 16 I CA -0.246 61.056 61.300 0.004 0.000 1.175 16 I CB 0.956 39.044 38.000 0.146 0.000 1.165 16 I HN 0.542 nan 8.210 nan 0.000 0.413 17 G N 1.430 110.069 108.800 -0.268 0.000 2.704 17 G HA2 0.569 4.512 3.960 -0.029 0.000 0.293 17 G HA3 0.569 4.512 3.960 -0.029 0.000 0.293 17 G C -1.985 172.757 174.900 -0.264 0.000 1.421 17 G CA -0.627 44.306 45.100 -0.278 0.000 0.870 17 G HN 0.099 nan 8.290 nan 0.000 0.492 18 K N 0.831 121.092 120.400 -0.232 0.000 2.588 18 K HA 0.298 4.601 4.320 -0.029 0.000 0.250 18 K C -0.279 176.243 176.600 -0.131 0.000 0.972 18 K CA -0.669 55.521 56.287 -0.161 0.000 0.821 18 K CB 0.822 33.233 32.500 -0.148 0.000 1.249 18 K HN 0.463 nan 8.250 nan 0.000 0.442 19 N N 2.414 121.063 118.700 -0.085 0.000 2.721 19 N HA -0.206 4.517 4.740 -0.029 0.000 0.249 19 N C 0.437 175.899 175.510 -0.080 0.000 1.072 19 N CA 1.745 54.753 53.050 -0.069 0.000 0.710 19 N CB -1.265 37.184 38.487 -0.063 0.000 0.993 19 N HN 1.112 nan 8.380 nan 0.000 0.547 20 G N -1.651 107.099 108.800 -0.083 0.000 2.143 20 G HA2 -0.299 3.644 3.960 -0.029 0.000 0.249 20 G HA3 -0.299 3.644 3.960 -0.029 0.000 0.249 20 G C -0.242 174.590 174.900 -0.114 0.000 0.981 20 G CA 0.668 45.722 45.100 -0.077 0.000 0.665 20 G HN 0.678 nan 8.290 nan 0.000 0.528 21 D N -1.316 118.986 120.400 -0.164 0.000 2.798 21 D HA 0.570 5.193 4.640 -0.029 0.000 0.308 21 D C 0.538 176.637 176.300 -0.335 0.000 1.187 21 D CA -0.702 53.163 54.000 -0.224 0.000 1.033 21 D CB 0.748 41.424 40.800 -0.208 0.000 1.445 21 D HN 0.101 nan 8.370 nan 0.000 0.550 22 L N 1.411 122.354 121.223 -0.466 0.000 2.417 22 L HA 0.248 4.571 4.340 -0.029 0.000 0.268 22 L C -1.316 175.057 176.870 -0.830 0.000 1.158 22 L CA -1.325 53.023 54.840 -0.820 0.000 0.819 22 L CB 0.591 42.005 42.059 -1.075 0.000 1.112 22 L HN 0.307 nan 8.230 nan 0.000 0.458 23 P HA -0.066 nan 4.420 nan 0.000 0.225 23 P C -0.762 176.179 177.300 -0.600 0.000 1.156 23 P CA 0.748 63.492 63.100 -0.595 0.000 0.787 23 P CB 0.113 31.626 31.700 -0.312 0.000 0.802 24 W N -1.540 119.354 121.300 -0.675 0.000 2.655 24 W HA 0.693 5.335 4.660 -0.030 0.000 0.358 24 W C -2.826 173.449 176.519 -0.408 0.000 1.100 24 W CA -3.154 53.624 57.345 -0.944 0.000 1.195 24 W CB -1.239 27.453 29.460 -1.280 0.000 1.403 24 W HN -0.371 nan 8.180 nan 0.000 0.589 25 P HA 0.112 nan 4.420 nan 0.000 0.270 25 P C -2.215 175.108 177.300 0.038 0.000 1.223 25 P CA -0.726 62.364 63.100 -0.016 0.000 0.785 25 P CB -0.088 31.639 31.700 0.046 0.000 0.923 26 P HA 0.118 nan 4.420 nan 0.000 0.271 26 P C -0.856 176.476 177.300 0.053 0.000 1.216 26 P CA 0.534 63.625 63.100 -0.015 0.000 0.771 26 P CB 0.397 32.040 31.700 -0.095 0.000 0.864 27 L N 3.654 124.933 121.223 0.094 0.000 2.295 27 L HA 0.388 4.711 4.340 -0.029 0.000 0.281 27 L C 1.748 178.703 176.870 0.143 0.000 1.018 27 L CA -0.734 54.166 54.840 0.101 0.000 0.841 27 L CB 1.591 43.666 42.059 0.026 0.000 1.218 27 L HN 0.263 nan 8.230 nan 0.000 0.424 28 R N 2.677 123.265 120.500 0.147 0.000 2.073 28 R HA -0.121 4.201 4.340 -0.029 0.000 0.234 28 R C 1.530 177.991 176.300 0.268 0.000 1.134 28 R CA 1.882 58.097 56.100 0.192 0.000 0.952 28 R CB -0.081 30.302 30.300 0.139 0.000 0.850 28 R HN 0.560 nan 8.270 nan 0.000 0.433 29 N N 0.745 119.591 118.700 0.243 0.000 2.331 29 N HA -0.116 4.606 4.740 -0.029 0.000 0.180 29 N C 1.369 177.086 175.510 0.344 0.000 1.019 29 N CA 0.795 54.009 53.050 0.274 0.000 0.881 29 N CB -0.173 38.474 38.487 0.266 0.000 0.972 29 N HN 0.328 nan 8.380 nan 0.000 0.435 30 E N 0.438 120.813 120.200 0.292 0.000 2.072 30 E HA -0.122 4.210 4.350 -0.029 0.000 0.191 30 E C 1.642 178.447 176.600 0.342 0.000 0.985 30 E CA 0.479 57.021 56.400 0.237 0.000 0.801 30 E CB -0.208 29.371 29.700 -0.201 0.000 0.750 30 E HN 0.290 nan 8.360 nan 0.000 0.452 31 F N 1.766 121.813 119.950 0.162 0.000 2.102 31 F HA -0.138 4.372 4.527 -0.028 0.000 0.298 31 F C 2.395 178.320 175.800 0.209 0.000 1.105 31 F CA 1.562 59.660 58.000 0.164 0.000 1.239 31 F CB -0.144 38.904 39.000 0.080 0.000 0.991 31 F HN -0.099 nan 8.300 nan 0.000 0.474 32 R N -1.319 119.236 120.500 0.092 0.000 2.120 32 R HA -0.221 4.102 4.340 -0.029 0.000 0.234 32 R C 2.196 178.461 176.300 -0.057 0.000 1.123 32 R CA 1.748 57.816 56.100 -0.054 0.000 0.975 32 R CB -0.892 29.459 30.300 0.085 0.000 0.866 32 R HN 0.517 nan 8.270 nan 0.000 0.446 33 Y N 0.408 120.679 120.300 -0.050 0.000 2.145 33 Y HA -0.295 4.237 4.550 -0.030 0.000 0.286 33 Y C 2.055 177.823 175.900 -0.221 0.000 1.145 33 Y CA 1.686 59.706 58.100 -0.133 0.000 1.148 33 Y CB -0.395 38.014 38.460 -0.086 0.000 0.981 33 Y HN 0.020 nan 8.280 nan 0.000 0.507 34 F N 1.266 121.085 119.950 -0.219 0.000 2.091 34 F HA -0.322 4.188 4.527 -0.030 0.000 0.299 34 F C 2.269 177.731 175.800 -0.564 0.000 1.103 34 F CA 2.199 59.962 58.000 -0.395 0.000 1.228 34 F CB -0.571 38.310 39.000 -0.199 0.000 0.984 34 F HN 0.138 nan 8.300 nan 0.000 0.477 35 Q N 0.355 119.788 119.800 -0.611 0.000 2.050 35 Q HA -0.235 4.087 4.340 -0.029 0.000 0.202 35 Q C 2.461 178.088 176.000 -0.622 0.000 0.980 35 Q CA 1.936 57.344 55.803 -0.658 0.000 0.840 35 Q CB -0.696 27.722 28.738 -0.534 0.000 0.898 35 Q HN 0.523 nan 8.270 nan 0.000 0.424 36 R N -0.061 120.129 120.500 -0.516 0.000 2.073 36 R HA -0.106 4.217 4.340 -0.029 0.000 0.234 36 R C 2.242 178.187 176.300 -0.591 0.000 1.134 36 R CA 1.377 57.215 56.100 -0.438 0.000 0.952 36 R CB -0.004 30.106 30.300 -0.316 0.000 0.850 36 R HN 0.128 nan 8.270 nan 0.000 0.433 37 M N 0.488 119.567 119.600 -0.869 0.000 2.117 37 M HA -0.105 4.357 4.480 -0.029 0.000 0.262 37 M C 2.365 177.835 176.300 -1.384 0.000 1.065 37 M CA 2.278 56.933 55.300 -1.076 0.000 1.114 37 M CB -1.230 30.515 32.600 -1.426 0.000 1.361 37 M HN 0.349 nan 8.290 nan 0.000 0.408 38 T N -3.522 110.077 114.554 -1.591 0.000 3.014 38 T HA 0.004 4.337 4.350 -0.029 0.000 0.263 38 T C 1.665 175.875 174.700 -0.817 0.000 1.078 38 T CA 1.450 62.529 62.100 -1.701 0.000 1.135 38 T CB -0.499 67.445 68.868 -1.539 0.000 0.895 38 T HN 0.275 nan 8.240 nan 0.000 0.480 39 T N 1.751 115.945 114.554 -0.600 0.000 3.031 39 T HA 0.110 4.442 4.350 -0.029 0.000 0.254 39 T C 0.812 175.387 174.700 -0.208 0.000 1.060 39 T CA 0.464 62.370 62.100 -0.323 0.000 1.135 39 T CB -0.241 68.465 68.868 -0.270 0.000 0.896 39 T HN 0.394 nan 8.240 nan 0.000 0.472 40 T N 2.947 117.364 114.554 -0.229 0.000 2.799 40 T HA 0.375 4.707 4.350 -0.029 0.000 0.296 40 T C -0.145 174.525 174.700 -0.050 0.000 0.947 40 T CA -0.011 62.012 62.100 -0.128 0.000 1.141 40 T CB 0.554 69.342 68.868 -0.133 0.000 0.891 40 T HN 0.145 nan 8.240 nan 0.000 0.533 41 S N 1.682 117.365 115.700 -0.028 0.000 2.619 41 S HA 0.390 4.843 4.470 -0.029 0.000 0.280 41 S C 0.822 175.419 174.600 -0.005 0.000 1.150 41 S CA -0.765 57.437 58.200 0.003 0.000 0.978 41 S CB 1.077 64.284 63.200 0.012 0.000 1.041 41 S HN 0.668 nan 8.310 nan 0.000 0.485 42 S N 3.036 118.737 115.700 0.002 0.000 2.634 42 S HA 0.213 4.665 4.470 -0.029 0.000 0.221 42 S C 0.194 174.795 174.600 0.001 0.000 0.952 42 S CA -0.274 57.925 58.200 -0.001 0.000 0.930 42 S CB -0.221 62.979 63.200 0.000 0.000 0.780 42 S HN 0.509 nan 8.310 nan 0.000 0.498 43 V N 2.694 122.610 119.914 0.003 0.000 2.353 43 V HA 0.279 4.382 4.120 -0.029 0.000 0.264 43 V C 0.441 176.534 176.094 -0.001 0.000 1.049 43 V CA -0.690 61.611 62.300 0.002 0.000 0.896 43 V CB 0.537 32.363 31.823 0.005 0.000 1.025 43 V HN 0.521 nan 8.190 nan 0.000 0.475 44 E N 3.630 123.829 120.200 -0.002 0.000 2.465 44 E HA 0.303 4.636 4.350 -0.029 0.000 0.260 44 E C 1.315 177.913 176.600 -0.003 0.000 0.980 44 E CA 1.017 57.415 56.400 -0.003 0.000 0.927 44 E CB 0.409 30.107 29.700 -0.003 0.000 0.934 44 E HN 0.988 nan 8.360 nan 0.000 0.459 45 G N 3.750 112.548 108.800 -0.004 0.000 2.195 45 G HA2 -0.264 3.679 3.960 -0.029 0.000 0.246 45 G HA3 -0.264 3.679 3.960 -0.029 0.000 0.246 45 G C -0.066 174.831 174.900 -0.005 0.000 0.984 45 G CA 0.428 45.525 45.100 -0.004 0.000 0.633 45 G HN 0.505 nan 8.290 nan 0.000 0.525 46 K N -0.214 120.183 120.400 -0.004 0.000 2.340 46 K HA 0.716 5.019 4.320 -0.029 0.000 0.244 46 K C -0.265 176.333 176.600 -0.003 0.000 0.973 46 K CA -0.748 55.537 56.287 -0.004 0.000 0.828 46 K CB 1.858 34.357 32.500 -0.001 0.000 1.226 46 K HN 0.216 nan 8.250 nan 0.000 0.437 47 Q N 0.679 120.478 119.800 -0.001 0.000 2.433 47 Q HA 0.339 4.662 4.340 -0.029 0.000 0.279 47 Q C -0.948 175.065 176.000 0.022 0.000 1.105 47 Q CA -1.132 54.672 55.803 0.003 0.000 0.815 47 Q CB 1.924 30.658 28.738 -0.006 0.000 1.403 47 Q HN 0.438 nan 8.270 nan 0.000 0.435 48 N N 0.865 119.588 118.700 0.038 0.000 2.483 48 N HA 0.317 5.040 4.740 -0.029 0.000 0.269 48 N C -1.051 174.515 175.510 0.093 0.000 1.209 48 N CA -0.309 52.797 53.050 0.093 0.000 0.969 48 N CB 0.588 39.169 38.487 0.156 0.000 1.173 48 N HN 0.335 nan 8.380 nan 0.000 0.475 49 L N 1.358 122.656 121.223 0.125 0.000 2.313 49 L HA 0.477 4.800 4.340 -0.029 0.000 0.283 49 L C -0.768 176.207 176.870 0.175 0.000 1.013 49 L CA -0.865 54.045 54.840 0.117 0.000 0.816 49 L CB 1.293 43.388 42.059 0.059 0.000 1.236 49 L HN 0.346 nan 8.230 nan 0.000 0.419 50 V N 3.509 123.528 119.914 0.174 0.000 2.435 50 V HA 0.636 4.739 4.120 -0.029 0.000 0.290 50 V C -0.127 176.068 176.094 0.169 0.000 1.030 50 V CA -0.607 61.813 62.300 0.200 0.000 0.881 50 V CB 1.331 33.272 31.823 0.197 0.000 0.983 50 V HN 0.671 nan 8.190 nan 0.000 0.445 51 I N 6.549 127.210 120.570 0.151 0.000 2.404 51 I HA 0.689 4.842 4.170 -0.029 0.000 0.293 51 I C -0.006 176.162 176.117 0.086 0.000 0.992 51 I CA -0.512 60.845 61.300 0.095 0.000 1.149 51 I CB 1.825 39.857 38.000 0.053 0.000 1.315 51 I HN 0.885 nan 8.210 nan 0.000 0.446 52 M N 3.983 123.620 119.600 0.062 0.000 2.569 52 M HA 0.711 5.174 4.480 -0.029 0.000 0.279 52 M C -0.507 175.803 176.300 0.016 0.000 1.253 52 M CA -0.704 54.620 55.300 0.040 0.000 0.867 52 M CB 1.870 34.531 32.600 0.102 0.000 1.727 52 M HN 0.472 nan 8.290 nan 0.000 0.467 53 G N 0.865 109.664 108.800 -0.001 0.000 2.651 53 G HA2 0.246 4.188 3.960 -0.029 0.000 0.260 53 G HA3 0.246 4.188 3.960 -0.029 0.000 0.260 53 G C 0.115 175.048 174.900 0.055 0.000 1.216 53 G CA -0.445 44.663 45.100 0.013 0.000 0.913 53 G HN 1.007 nan 8.290 nan 0.000 0.535 54 K N -0.294 120.148 120.400 0.070 0.000 2.057 54 K HA -0.053 4.250 4.320 -0.029 0.000 0.206 54 K C 2.356 179.104 176.600 0.247 0.000 1.050 54 K CA 1.226 57.592 56.287 0.130 0.000 0.935 54 K CB -0.136 32.462 32.500 0.162 0.000 0.715 54 K HN 0.450 nan 8.250 nan 0.000 0.439 55 K N -0.351 120.165 120.400 0.193 0.000 2.097 55 K HA -0.080 4.223 4.320 -0.029 0.000 0.205 55 K C 2.085 178.767 176.600 0.137 0.000 1.050 55 K CA 1.717 58.118 56.287 0.190 0.000 0.938 55 K CB -0.111 32.453 32.500 0.107 0.000 0.718 55 K HN 0.150 nan 8.250 nan 0.000 0.442 56 T N 0.996 115.601 114.554 0.086 0.000 2.708 56 T HA -0.198 4.135 4.350 -0.029 0.000 0.266 56 T C 1.221 175.948 174.700 0.044 0.000 1.037 56 T CA 1.104 63.228 62.100 0.040 0.000 1.146 56 T CB -0.287 68.592 68.868 0.018 0.000 0.865 56 T HN 0.462 nan 8.240 nan 0.000 0.435 57 W N 1.249 122.472 121.300 -0.128 0.000 2.317 57 W HA -0.190 4.453 4.660 -0.029 0.000 0.318 57 W C 1.421 177.780 176.519 -0.267 0.000 1.227 57 W CA 1.113 58.303 57.345 -0.257 0.000 1.269 57 W CB -0.686 28.507 29.460 -0.446 0.000 1.155 57 W HN 0.305 nan 8.180 nan 0.000 0.484 58 F N 1.497 121.457 119.950 0.018 0.000 2.748 58 F HA -0.146 4.364 4.527 -0.028 0.000 0.299 58 F C 2.782 178.491 175.800 -0.152 0.000 1.154 58 F CA 1.310 59.248 58.000 -0.103 0.000 1.446 58 F CB -0.423 38.604 39.000 0.044 0.000 1.112 58 F HN -0.121 nan 8.300 nan 0.000 0.584 59 S N 0.107 115.805 115.700 -0.004 0.000 2.522 59 S HA 0.040 4.493 4.470 -0.029 0.000 0.227 59 S C 0.614 175.123 174.600 -0.152 0.000 0.986 59 S CA -0.021 58.137 58.200 -0.069 0.000 0.929 59 S CB -0.791 62.368 63.200 -0.069 0.000 0.769 59 S HN 0.216 nan 8.310 nan 0.000 0.529 60 I N 3.021 123.446 120.570 -0.241 0.000 2.441 60 I HA 0.311 4.463 4.170 -0.029 0.000 0.287 60 I C -2.422 173.531 176.117 -0.272 0.000 1.049 60 I CA -2.633 58.497 61.300 -0.282 0.000 1.381 60 I CB 0.552 38.319 38.000 -0.390 0.000 1.409 60 I HN -0.007 nan 8.210 nan 0.000 0.523 61 P HA -0.002 nan 4.420 nan 0.000 0.265 61 P C 0.529 177.720 177.300 -0.182 0.000 1.193 61 P CA 0.046 63.046 63.100 -0.166 0.000 0.765 61 P CB 0.588 32.202 31.700 -0.144 0.000 0.823 62 E N 2.937 123.053 120.200 -0.140 0.000 2.114 62 E HA -0.286 4.047 4.350 -0.029 0.000 0.199 62 E C 1.637 178.172 176.600 -0.108 0.000 1.008 62 E CA 1.615 57.941 56.400 -0.123 0.000 0.810 62 E CB -0.008 29.659 29.700 -0.056 0.000 0.739 62 E HN 0.556 nan 8.360 nan 0.000 0.456 63 K N 0.101 120.452 120.400 -0.083 0.000 2.362 63 K HA -0.100 4.202 4.320 -0.029 0.000 0.200 63 K C 0.996 177.561 176.600 -0.058 0.000 1.046 63 K CA 1.400 57.653 56.287 -0.057 0.000 0.952 63 K CB -0.126 32.346 32.500 -0.045 0.000 0.753 63 K HN 0.111 nan 8.250 nan 0.000 0.466 64 N N 0.428 119.074 118.700 -0.090 0.000 2.236 64 N HA 0.068 4.791 4.740 -0.029 0.000 0.196 64 N C -0.472 174.973 175.510 -0.109 0.000 1.114 64 N CA -0.317 52.692 53.050 -0.067 0.000 0.859 64 N CB 0.506 38.960 38.487 -0.055 0.000 0.982 64 N HN 0.106 nan 8.380 nan 0.000 0.493 65 R N 2.050 122.433 120.500 -0.194 0.000 2.407 65 R HA 0.353 4.676 4.340 -0.029 0.000 0.303 65 R C -2.347 173.911 176.300 -0.070 0.000 0.981 65 R CA -1.523 54.401 56.100 -0.292 0.000 0.905 65 R CB 0.851 30.735 30.300 -0.693 0.000 1.099 65 R HN 0.006 nan 8.270 nan 0.000 0.459 66 P HA 0.056 nan 4.420 nan 0.000 0.272 66 P C -0.244 177.107 177.300 0.086 0.000 1.240 66 P CA -0.367 62.811 63.100 0.129 0.000 0.791 66 P CB 0.708 32.466 31.700 0.097 0.000 0.978 67 L N 1.330 122.629 121.223 0.125 0.000 2.584 67 L HA -0.000 4.323 4.340 -0.029 0.000 0.272 67 L C 1.508 178.447 176.870 0.115 0.000 1.195 67 L CA -0.001 54.909 54.840 0.117 0.000 0.920 67 L CB -0.467 41.686 42.059 0.155 0.000 1.173 67 L HN 0.444 nan 8.230 nan 0.000 0.489 68 K N 2.332 122.779 120.400 0.079 0.000 2.355 68 K HA 0.292 4.594 4.320 -0.029 0.000 0.270 68 K C 0.978 177.600 176.600 0.037 0.000 1.003 68 K CA 0.093 56.420 56.287 0.066 0.000 0.957 68 K CB 0.459 32.986 32.500 0.044 0.000 0.939 68 K HN 0.746 nan 8.250 nan 0.000 0.482 69 G N 1.482 110.305 108.800 0.038 0.000 2.168 69 G HA2 -0.320 3.623 3.960 -0.029 0.000 0.263 69 G HA3 -0.320 3.623 3.960 -0.029 0.000 0.263 69 G C -0.278 174.622 174.900 0.000 0.000 0.977 69 G CA 0.578 45.680 45.100 0.004 0.000 0.659 69 G HN 0.676 nan 8.290 nan 0.000 0.533 70 R N -0.968 119.557 120.500 0.041 0.000 2.725 70 R HA 0.641 4.964 4.340 -0.029 0.000 0.277 70 R C -0.017 176.355 176.300 0.121 0.000 0.987 70 R CA -1.019 55.113 56.100 0.054 0.000 0.901 70 R CB 1.530 31.851 30.300 0.035 0.000 1.207 70 R HN 0.172 nan 8.270 nan 0.000 0.463 71 I N 2.130 122.757 120.570 0.095 0.000 2.471 71 I HA 0.080 4.233 4.170 -0.029 0.000 0.286 71 I C 0.011 176.320 176.117 0.319 0.000 1.079 71 I CA 0.239 61.625 61.300 0.144 0.000 1.398 71 I CB 0.432 38.493 38.000 0.102 0.000 1.403 71 I HN 0.355 nan 8.210 nan 0.000 0.530 72 N N 7.873 126.917 118.700 0.574 0.000 2.424 72 N HA 0.457 5.180 4.740 -0.029 0.000 0.271 72 N C -1.126 174.520 175.510 0.226 0.000 0.985 72 N CA -0.550 52.703 53.050 0.339 0.000 0.921 72 N CB 2.344 41.005 38.487 0.290 0.000 1.149 72 N HN 0.423 nan 8.380 nan 0.000 0.492 73 L N 3.186 124.502 121.223 0.156 0.000 2.356 73 L HA 0.524 4.847 4.340 -0.029 0.000 0.277 73 L C -1.159 175.708 176.870 -0.005 0.000 0.996 73 L CA -0.716 54.184 54.840 0.099 0.000 0.822 73 L CB 1.583 43.716 42.059 0.124 0.000 1.256 73 L HN 0.141 nan 8.230 nan 0.000 0.413 74 V N 5.716 125.565 119.914 -0.109 0.000 2.483 74 V HA 0.409 4.512 4.120 -0.029 0.000 0.295 74 V C 0.055 176.100 176.094 -0.082 0.000 1.035 74 V CA -0.589 61.623 62.300 -0.147 0.000 0.896 74 V CB 1.829 33.429 31.823 -0.371 0.000 0.986 74 V HN 0.602 nan 8.190 nan 0.000 0.447 75 L N 3.854 125.050 121.223 -0.046 0.000 2.292 75 L HA 0.691 5.013 4.340 -0.029 0.000 0.284 75 L C 0.141 176.998 176.870 -0.022 0.000 1.065 75 L CA 0.230 55.054 54.840 -0.026 0.000 0.806 75 L CB 1.530 43.582 42.059 -0.013 0.000 1.175 75 L HN 0.731 nan 8.230 nan 0.000 0.431 76 S N 2.118 117.808 115.700 -0.017 0.000 2.535 76 S HA 0.404 4.857 4.470 -0.029 0.000 0.272 76 S C 0.194 174.795 174.600 0.002 0.000 1.149 76 S CA -0.774 57.425 58.200 -0.002 0.000 0.888 76 S CB 1.626 64.824 63.200 -0.003 0.000 1.110 76 S HN 0.705 nan 8.310 nan 0.000 0.463 77 R N 1.460 121.966 120.500 0.010 0.000 2.276 77 R HA 0.223 4.546 4.340 -0.029 0.000 0.196 77 R C 0.763 177.069 176.300 0.011 0.000 0.961 77 R CA 0.315 56.421 56.100 0.010 0.000 1.024 77 R CB 0.176 30.483 30.300 0.013 0.000 0.940 77 R HN 0.547 nan 8.270 nan 0.000 0.480 78 E N 0.380 120.588 120.200 0.014 0.000 2.364 78 E HA 0.141 4.474 4.350 -0.029 0.000 0.203 78 E C 0.545 177.152 176.600 0.013 0.000 0.888 78 E CA 0.114 56.523 56.400 0.015 0.000 0.989 78 E CB 0.436 30.148 29.700 0.021 0.000 0.985 78 E HN 0.176 nan 8.360 nan 0.000 0.499 79 L N 1.172 122.402 121.223 0.011 0.000 2.439 79 L HA 0.130 4.452 4.340 -0.029 0.000 0.269 79 L C 1.692 178.559 176.870 -0.004 0.000 1.179 79 L CA 0.379 55.222 54.840 0.005 0.000 0.828 79 L CB 0.451 42.506 42.059 -0.007 0.000 1.106 79 L HN 0.032 nan 8.230 nan 0.000 0.467 80 K N 2.598 122.995 120.400 -0.005 0.000 2.308 80 K HA 0.098 4.401 4.320 -0.029 0.000 0.197 80 K C 0.529 177.119 176.600 -0.016 0.000 1.049 80 K CA 0.756 57.039 56.287 -0.007 0.000 0.991 80 K CB -0.018 32.480 32.500 -0.003 0.000 0.836 80 K HN 0.838 nan 8.250 nan 0.000 0.500 81 E N -0.352 119.832 120.200 -0.028 0.000 2.416 81 E HA 0.494 4.827 4.350 -0.029 0.000 0.273 81 E C -3.024 173.524 176.600 -0.087 0.000 0.935 81 E CA -2.548 53.823 56.400 -0.048 0.000 0.784 81 E CB 1.980 31.654 29.700 -0.043 0.000 1.301 81 E HN -0.099 nan 8.360 nan 0.000 0.454 82 P HA 0.139 nan 4.420 nan 0.000 0.268 82 P C -2.401 174.748 177.300 -0.252 0.000 1.208 82 P CA -0.793 62.164 63.100 -0.238 0.000 0.777 82 P CB -0.428 31.100 31.700 -0.286 0.000 0.875 83 P HA 0.051 nan 4.420 nan 0.000 0.269 83 P C -0.376 176.820 177.300 -0.174 0.000 1.215 83 P CA -0.122 62.827 63.100 -0.252 0.000 0.780 83 P CB 0.231 31.618 31.700 -0.521 0.000 0.898 84 Q N 0.936 120.773 119.800 0.061 0.000 2.247 84 Q HA 0.298 4.621 4.340 -0.029 0.000 0.288 84 Q C 1.262 177.359 176.000 0.162 0.000 1.079 84 Q CA 1.923 57.773 55.803 0.079 0.000 0.932 84 Q CB -0.749 28.061 28.738 0.120 0.000 1.133 84 Q HN 0.808 nan 8.270 nan 0.000 0.377 85 G N 2.186 111.015 108.800 0.049 0.000 2.284 85 G HA2 -0.221 3.722 3.960 -0.029 0.000 0.216 85 G HA3 -0.221 3.722 3.960 -0.029 0.000 0.216 85 G C 0.171 175.020 174.900 -0.085 0.000 1.009 85 G CA -0.132 45.021 45.100 0.089 0.000 0.625 85 G HN 1.087 nan 8.290 nan 0.000 0.501 86 A N -0.284 122.323 122.820 -0.355 0.000 2.351 86 A HA 0.700 5.002 4.320 -0.029 0.000 0.257 86 A C 0.768 178.022 177.584 -0.550 0.000 1.087 86 A CA 0.929 52.549 52.037 -0.695 0.000 0.798 86 A CB 0.272 18.551 19.000 -1.202 0.000 1.033 86 A HN 0.567 nan 8.150 nan 0.000 0.488 87 H N -0.026 118.889 119.070 -0.259 0.000 2.465 87 H HA 0.301 4.839 4.556 -0.029 0.000 0.289 87 H C -0.725 174.077 175.328 -0.878 0.000 1.022 87 H CA 1.241 57.014 56.048 -0.459 0.000 1.340 87 H CB 0.213 29.811 29.762 -0.274 0.000 1.437 87 H HN 0.556 nan 8.280 nan 0.000 0.539 88 F N -0.399 119.537 119.950 -0.024 0.000 2.645 88 F HA 0.382 4.893 4.527 -0.026 0.000 0.310 88 F C -1.280 174.452 175.800 -0.114 0.000 1.102 88 F CA -1.217 56.754 58.000 -0.048 0.000 0.952 88 F CB 2.134 41.128 39.000 -0.010 0.000 1.326 88 F HN -0.214 nan 8.300 nan 0.000 0.456 89 L N 1.240 122.531 121.223 0.113 0.000 2.410 89 L HA 0.862 5.185 4.340 -0.029 0.000 0.270 89 L C -1.090 175.801 176.870 0.036 0.000 0.983 89 L CA 0.029 54.874 54.840 0.008 0.000 0.822 89 L CB 2.027 44.061 42.059 -0.043 0.000 1.285 89 L HN 0.537 nan 8.230 nan 0.000 0.409 90 S N 3.403 119.108 115.700 0.009 0.000 2.599 90 S HA 0.559 5.012 4.470 -0.029 0.000 0.287 90 S C 0.533 175.131 174.600 -0.003 0.000 1.105 90 S CA -0.814 57.389 58.200 0.005 0.000 0.899 90 S CB 2.262 65.461 63.200 -0.001 0.000 1.100 90 S HN 0.679 nan 8.310 nan 0.000 0.482 91 R N 0.726 121.227 120.500 0.001 0.000 2.240 91 R HA 0.155 4.477 4.340 -0.029 0.000 0.203 91 R C 0.379 176.681 176.300 0.004 0.000 1.011 91 R CA 0.511 56.613 56.100 0.003 0.000 1.007 91 R CB 0.126 30.429 30.300 0.006 0.000 0.911 91 R HN 0.721 nan 8.270 nan 0.000 0.468 92 S N -1.639 114.062 115.700 0.002 0.000 2.588 92 S HA 0.137 4.590 4.470 -0.029 0.000 0.269 92 S C 0.245 174.841 174.600 -0.006 0.000 1.157 92 S CA -0.939 57.264 58.200 0.004 0.000 0.824 92 S CB 1.189 64.397 63.200 0.014 0.000 1.126 92 S HN -0.030 nan 8.310 nan 0.000 0.464 93 L N 1.428 122.645 121.223 -0.010 0.000 2.012 93 L HA 0.026 4.349 4.340 -0.029 0.000 0.210 93 L C 1.974 178.814 176.870 -0.049 0.000 1.073 93 L CA 2.685 57.498 54.840 -0.044 0.000 0.748 93 L CB -1.122 40.895 42.059 -0.069 0.000 0.891 93 L HN 1.004 nan 8.230 nan 0.000 0.431 94 D N -0.974 119.427 120.400 0.002 0.000 2.123 94 D HA -0.212 4.410 4.640 -0.029 0.000 0.196 94 D C 1.717 178.023 176.300 0.010 0.000 0.992 94 D CA 1.374 55.398 54.000 0.039 0.000 0.833 94 D CB -0.004 40.848 40.800 0.088 0.000 0.954 94 D HN 0.423 nan 8.370 nan 0.000 0.455 95 D N -0.426 119.975 120.400 0.002 0.000 2.117 95 D HA -0.110 4.513 4.640 -0.029 0.000 0.197 95 D C 1.998 178.281 176.300 -0.027 0.000 0.987 95 D CA 1.323 55.319 54.000 -0.007 0.000 0.829 95 D CB -0.556 40.243 40.800 -0.003 0.000 0.961 95 D HN 0.281 nan 8.370 nan 0.000 0.460 96 A N 0.704 123.504 122.820 -0.034 0.000 1.883 96 A HA -0.166 4.137 4.320 -0.029 0.000 0.217 96 A C 2.384 179.924 177.584 -0.073 0.000 1.186 96 A CA 1.178 53.183 52.037 -0.054 0.000 0.624 96 A CB -0.862 18.111 19.000 -0.045 0.000 0.822 96 A HN 0.247 nan 8.150 nan 0.000 0.444 97 L N -1.079 120.105 121.223 -0.065 0.000 2.141 97 L HA -0.159 4.163 4.340 -0.029 0.000 0.209 97 L C 2.509 179.351 176.870 -0.047 0.000 1.094 97 L CA 1.501 56.304 54.840 -0.062 0.000 0.763 97 L CB -0.440 41.581 42.059 -0.062 0.000 0.908 97 L HN 0.356 nan 8.230 nan 0.000 0.437 98 K N 0.162 120.542 120.400 -0.034 0.000 2.148 98 K HA -0.129 4.174 4.320 -0.029 0.000 0.204 98 K C 2.123 178.688 176.600 -0.057 0.000 1.050 98 K CA 0.934 57.202 56.287 -0.031 0.000 0.942 98 K CB -0.111 32.380 32.500 -0.016 0.000 0.724 98 K HN 0.245 nan 8.250 nan 0.000 0.446 99 L N 1.486 122.659 121.223 -0.083 0.000 2.079 99 L HA -0.188 4.135 4.340 -0.029 0.000 0.210 99 L C 2.464 179.228 176.870 -0.176 0.000 1.081 99 L CA 1.806 56.567 54.840 -0.132 0.000 0.752 99 L CB -0.732 41.222 42.059 -0.176 0.000 0.896 99 L HN 0.412 nan 8.230 nan 0.000 0.433 100 T N -3.862 110.597 114.554 -0.158 0.000 2.977 100 T HA -0.165 4.168 4.350 -0.029 0.000 0.271 100 T C 1.270 175.907 174.700 -0.104 0.000 1.105 100 T CA 1.055 63.062 62.100 -0.154 0.000 1.116 100 T CB -0.200 68.600 68.868 -0.113 0.000 0.878 100 T HN 0.486 nan 8.240 nan 0.000 0.509 101 E N 0.454 120.607 120.200 -0.077 0.000 2.481 101 E HA 0.121 4.453 4.350 -0.029 0.000 0.198 101 E C 0.258 176.831 176.600 -0.045 0.000 1.027 101 E CA -0.250 56.120 56.400 -0.050 0.000 0.900 101 E CB 0.272 29.952 29.700 -0.033 0.000 0.993 101 E HN 0.525 nan 8.360 nan 0.000 0.482 102 Q N 0.488 120.253 119.800 -0.057 0.000 2.318 102 Q HA 0.118 4.441 4.340 -0.029 0.000 0.222 102 Q C -1.662 174.317 176.000 -0.035 0.000 1.003 102 Q CA -1.994 53.784 55.803 -0.041 0.000 0.936 102 Q CB -0.100 28.614 28.738 -0.040 0.000 1.204 102 Q HN -0.133 nan 8.270 nan 0.000 0.524 103 P HA -0.212 nan 4.420 nan 0.000 0.216 103 P C 1.075 178.372 177.300 -0.005 0.000 1.153 103 P CA 1.584 64.679 63.100 -0.009 0.000 0.858 103 P CB 0.292 31.993 31.700 0.001 0.000 0.789 104 E N -0.378 119.824 120.200 0.004 0.000 2.058 104 E HA -0.158 4.175 4.350 -0.029 0.000 0.194 104 E C 1.641 178.241 176.600 0.000 0.000 0.997 104 E CA 1.078 57.495 56.400 0.028 0.000 0.801 104 E CB -0.458 29.295 29.700 0.090 0.000 0.746 104 E HN 0.173 nan 8.360 nan 0.000 0.450 105 L N -0.085 121.100 121.223 -0.063 0.000 2.585 105 L HA 0.209 4.532 4.340 -0.029 0.000 0.226 105 L C 2.306 179.135 176.870 -0.067 0.000 1.113 105 L CA 0.227 55.008 54.840 -0.098 0.000 0.876 105 L CB -0.010 41.911 42.059 -0.230 0.000 1.072 105 L HN 0.192 nan 8.230 nan 0.000 0.468 106 A N 1.041 123.832 122.820 -0.049 0.000 1.884 106 A HA -0.232 4.071 4.320 -0.029 0.000 0.219 106 A C 1.619 179.186 177.584 -0.027 0.000 1.197 106 A CA 2.030 54.045 52.037 -0.036 0.000 0.637 106 A CB -0.391 18.594 19.000 -0.024 0.000 0.827 106 A HN 0.483 nan 8.150 nan 0.000 0.450 107 N N -1.575 117.113 118.700 -0.020 0.000 2.273 107 N HA 0.092 4.815 4.740 -0.029 0.000 0.231 107 N C 0.400 175.902 175.510 -0.013 0.000 1.134 107 N CA 0.168 53.210 53.050 -0.014 0.000 0.856 107 N CB 0.969 39.451 38.487 -0.009 0.000 1.068 107 N HN 0.399 nan 8.380 nan 0.000 0.510 108 K N -0.665 119.723 120.400 -0.020 0.000 2.474 108 K HA 0.259 4.562 4.320 -0.029 0.000 0.204 108 K C 0.531 177.121 176.600 -0.017 0.000 1.220 108 K CA 0.029 56.306 56.287 -0.016 0.000 0.966 108 K CB 1.309 33.801 32.500 -0.014 0.000 1.049 108 K HN -0.078 nan 8.250 nan 0.000 0.554 109 V N 2.345 122.244 119.914 -0.024 0.000 2.398 109 V HA 0.321 4.424 4.120 -0.029 0.000 0.286 109 V C 0.417 176.506 176.094 -0.008 0.000 1.026 109 V CA -0.505 61.784 62.300 -0.018 0.000 0.868 109 V CB 1.594 33.394 31.823 -0.038 0.000 0.982 109 V HN 0.227 nan 8.190 nan 0.000 0.443 110 D N 3.683 124.088 120.400 0.008 0.000 2.525 110 D HA 0.233 4.856 4.640 -0.029 0.000 0.261 110 D C 0.678 176.986 176.300 0.014 0.000 1.379 110 D CA 0.502 54.511 54.000 0.014 0.000 1.074 110 D CB 0.222 41.037 40.800 0.025 0.000 0.939 110 D HN 0.436 nan 8.370 nan 0.000 0.272 111 M N 0.581 120.206 119.600 0.041 0.000 2.274 111 M HA 0.337 4.800 4.480 -0.029 0.000 0.344 111 M C -0.659 175.639 176.300 -0.003 0.000 1.161 111 M CA -0.667 54.629 55.300 -0.005 0.000 1.126 111 M CB 2.265 34.897 32.600 0.054 0.000 1.522 111 M HN -0.124 nan 8.290 nan 0.000 0.461 112 V N 1.763 121.595 119.914 -0.136 0.000 2.417 112 V HA 0.364 4.467 4.120 -0.029 0.000 0.291 112 V C -1.362 174.604 176.094 -0.212 0.000 1.024 112 V CA -0.508 61.744 62.300 -0.081 0.000 0.861 112 V CB 1.069 32.849 31.823 -0.072 0.000 0.985 112 V HN 0.782 nan 8.190 nan 0.000 0.436 113 W N 4.902 126.204 121.300 0.004 0.000 2.538 113 W HA 0.652 5.301 4.660 -0.019 0.000 0.322 113 W C -0.674 175.888 176.519 0.071 0.000 1.028 113 W CA -0.635 56.724 57.345 0.023 0.000 1.228 113 W CB 1.611 31.043 29.460 -0.047 0.000 1.356 113 W HN 0.260 nan 8.180 nan 0.000 0.452 114 I N 4.942 125.703 120.570 0.319 0.000 2.325 114 I HA 0.114 4.266 4.170 -0.029 0.000 0.291 114 I C 0.785 177.122 176.117 0.368 0.000 1.019 114 I CA -0.790 60.665 61.300 0.259 0.000 1.302 114 I CB 0.724 38.855 38.000 0.217 0.000 1.401 114 I HN 0.474 nan 8.210 nan 0.000 0.485 115 V N 3.111 123.169 119.914 0.241 0.000 3.276 115 V HA 0.797 4.900 4.120 -0.029 0.000 0.319 115 V C 0.480 176.603 176.094 0.048 0.000 1.427 115 V CA 0.312 62.792 62.300 0.300 0.000 1.102 115 V CB -0.128 31.935 31.823 0.400 0.000 1.020 115 V HN 1.062 nan 8.190 nan 0.000 0.456 116 G N -0.888 107.674 108.800 -0.396 0.000 2.423 116 G HA2 0.399 4.342 3.960 -0.029 0.000 0.684 116 G HA3 0.399 4.342 3.960 -0.029 0.000 0.684 116 G C -0.034 174.664 174.900 -0.336 0.000 1.309 116 G CA -0.147 44.526 45.100 -0.711 0.000 0.950 116 G HN 1.110 nan 8.290 nan 0.000 0.587 117 G N -0.947 107.717 108.800 -0.226 0.000 2.773 117 G HA2 0.679 4.622 3.960 -0.029 0.000 0.186 117 G HA3 0.679 4.622 3.960 -0.029 0.000 0.186 117 G C 1.847 176.682 174.900 -0.109 0.000 1.411 117 G CA 1.242 46.248 45.100 -0.157 0.000 1.054 117 G HN 2.087 nan 8.290 nan 0.000 0.579 118 S N -0.433 115.336 115.700 0.116 0.000 2.365 118 S HA -0.163 4.290 4.470 -0.029 0.000 0.225 118 S C 2.305 176.977 174.600 0.119 0.000 1.039 118 S CA 2.257 60.584 58.200 0.212 0.000 1.033 118 S CB -0.694 62.613 63.200 0.177 0.000 0.887 118 S HN 0.298 nan 8.310 nan 0.000 0.447 119 S N 0.962 116.694 115.700 0.054 0.000 2.428 119 S HA 0.074 4.527 4.470 -0.029 0.000 0.230 119 S C 1.885 176.497 174.600 0.021 0.000 1.014 119 S CA 0.952 59.174 58.200 0.037 0.000 0.957 119 S CB -0.372 62.845 63.200 0.029 0.000 0.784 119 S HN 0.465 nan 8.310 nan 0.000 0.499 120 V N 0.349 120.245 119.914 -0.030 0.000 2.379 120 V HA -0.134 3.969 4.120 -0.029 0.000 0.245 120 V C 1.724 177.827 176.094 0.016 0.000 1.044 120 V CA 1.390 63.660 62.300 -0.052 0.000 1.036 120 V CB -0.932 30.810 31.823 -0.136 0.000 0.664 120 V HN 0.533 nan 8.190 nan 0.000 0.453 121 Y N 0.689 121.036 120.300 0.079 0.000 2.145 121 Y HA -0.274 4.257 4.550 -0.031 0.000 0.286 121 Y C 2.708 178.595 175.900 -0.022 0.000 1.145 121 Y CA 1.922 60.063 58.100 0.069 0.000 1.148 121 Y CB -0.194 38.332 38.460 0.109 0.000 0.981 121 Y HN 0.134 nan 8.280 nan 0.000 0.507 122 K N 0.802 121.268 120.400 0.111 0.000 2.032 122 K HA -0.301 4.001 4.320 -0.029 0.000 0.209 122 K C 2.048 178.680 176.600 0.054 0.000 1.048 122 K CA 2.081 58.384 56.287 0.026 0.000 0.927 122 K CB -0.187 32.322 32.500 0.016 0.000 0.712 122 K HN 0.347 nan 8.250 nan 0.000 0.441 123 E N -0.269 119.971 120.200 0.067 0.000 2.047 123 E HA -0.183 4.150 4.350 -0.029 0.000 0.191 123 E C 1.806 178.471 176.600 0.107 0.000 0.987 123 E CA 1.162 57.607 56.400 0.075 0.000 0.799 123 E CB -0.181 29.553 29.700 0.056 0.000 0.752 123 E HN 0.423 nan 8.360 nan 0.000 0.449 124 A N 0.796 123.680 122.820 0.108 0.000 1.908 124 A HA -0.205 4.098 4.320 -0.029 0.000 0.218 124 A C 2.200 179.889 177.584 0.176 0.000 1.181 124 A CA 1.868 53.978 52.037 0.122 0.000 0.627 124 A CB -0.587 18.494 19.000 0.135 0.000 0.818 124 A HN 0.352 nan 8.150 nan 0.000 0.445 125 M N -0.405 119.294 119.600 0.164 0.000 2.460 125 M HA -0.070 4.393 4.480 -0.029 0.000 0.263 125 M C 0.936 177.372 176.300 0.226 0.000 1.071 125 M CA 0.823 56.243 55.300 0.200 0.000 1.096 125 M CB -0.192 32.448 32.600 0.067 0.000 1.408 125 M HN 0.326 nan 8.290 nan 0.000 0.463 126 N N -0.975 117.818 118.700 0.155 0.000 2.236 126 N HA 0.015 4.738 4.740 -0.029 0.000 0.196 126 N C -0.094 175.481 175.510 0.107 0.000 1.114 126 N CA 0.126 53.242 53.050 0.111 0.000 0.859 126 N CB -0.055 38.476 38.487 0.074 0.000 0.982 126 N HN 0.326 nan 8.380 nan 0.000 0.493 127 H N 2.051 121.150 119.070 0.049 0.000 2.928 127 H HA 0.141 4.691 4.556 -0.010 0.000 0.338 127 H C -2.132 173.206 175.328 0.017 0.000 1.047 127 H CA -0.825 55.241 56.048 0.031 0.000 1.435 127 H CB 0.536 30.320 29.762 0.036 0.000 1.428 127 H HN -0.009 nan 8.280 nan 0.000 0.590 128 P HA 0.215 nan 4.420 nan 0.000 0.269 128 P C 0.154 177.379 177.300 -0.126 0.000 1.209 128 P CA 0.938 63.897 63.100 -0.236 0.000 0.776 128 P CB 0.831 32.370 31.700 -0.269 0.000 0.876 129 G N 0.551 109.322 108.800 -0.049 0.000 2.500 129 G HA2 -0.148 3.795 3.960 -0.029 0.000 0.209 129 G HA3 -0.148 3.795 3.960 -0.029 0.000 0.209 129 G C -1.049 173.880 174.900 0.050 0.000 1.283 129 G CA -0.700 44.410 45.100 0.016 0.000 0.960 129 G HN 0.817 nan 8.290 nan 0.000 0.528 130 H N 0.024 119.104 119.070 0.017 0.000 2.803 130 H HA 0.567 5.099 4.556 -0.040 0.000 0.330 130 H C -0.842 174.519 175.328 0.054 0.000 1.057 130 H CA 0.717 56.778 56.048 0.022 0.000 1.458 130 H CB 1.190 30.964 29.762 0.020 0.000 1.470 130 H HN 0.892 nan 8.280 nan 0.000 0.560 131 L N 5.065 125.937 121.223 -0.586 0.000 2.482 131 L HA 0.372 4.695 4.340 -0.029 0.000 0.263 131 L C -1.597 175.087 176.870 -0.310 0.000 0.957 131 L CA -0.616 54.051 54.840 -0.288 0.000 0.836 131 L CB 1.911 43.990 42.059 0.033 0.000 1.324 131 L HN 0.599 nan 8.230 nan 0.000 0.406 132 K N 5.045 125.340 120.400 -0.175 0.000 2.207 132 K HA 0.723 5.025 4.320 -0.029 0.000 0.255 132 K C -1.479 175.134 176.600 0.021 0.000 0.941 132 K CA -0.740 55.490 56.287 -0.095 0.000 0.825 132 K CB 2.079 34.491 32.500 -0.147 0.000 1.119 132 K HN 0.562 nan 8.250 nan 0.000 0.430 133 L N 3.340 124.549 121.223 -0.022 0.000 2.319 133 L HA 0.448 4.770 4.340 -0.029 0.000 0.281 133 L C -0.911 175.960 176.870 0.002 0.000 1.005 133 L CA -0.745 54.127 54.840 0.055 0.000 0.828 133 L CB 0.488 42.513 42.059 -0.056 0.000 1.227 133 L HN 0.439 nan 8.230 nan 0.000 0.415 134 F N 3.616 123.668 119.950 0.170 0.000 2.350 134 F HA 0.373 4.882 4.527 -0.029 0.000 0.365 134 F C 0.311 176.230 175.800 0.198 0.000 1.122 134 F CA -0.821 57.316 58.000 0.229 0.000 1.139 134 F CB 1.394 40.590 39.000 0.327 0.000 1.220 134 F HN 0.161 nan 8.300 nan 0.000 0.499 135 V N 0.315 120.390 119.914 0.267 0.000 2.378 135 V HA 0.557 4.659 4.120 -0.029 0.000 0.288 135 V C -0.077 176.116 176.094 0.165 0.000 1.016 135 V CA -0.595 61.768 62.300 0.105 0.000 0.840 135 V CB 1.007 32.831 31.823 0.002 0.000 0.994 135 V HN 0.575 nan 8.190 nan 0.000 0.431 136 T N 5.910 120.537 114.554 0.122 0.000 2.727 136 T HA 0.407 4.740 4.350 -0.029 0.000 0.298 136 T C 0.192 174.844 174.700 -0.080 0.000 0.942 136 T CA -0.399 61.736 62.100 0.059 0.000 0.997 136 T CB 0.283 69.171 68.868 0.033 0.000 0.917 136 T HN 0.596 nan 8.240 nan 0.000 0.487 137 R N 3.646 124.108 120.500 -0.063 0.000 2.248 137 R HA 0.247 4.569 4.340 -0.029 0.000 0.337 137 R C -0.056 176.167 176.300 -0.128 0.000 1.106 137 R CA -0.539 55.513 56.100 -0.080 0.000 0.959 137 R CB 0.100 30.387 30.300 -0.023 0.000 1.075 137 R HN 0.540 nan 8.270 nan 0.000 0.480 138 I N 5.038 125.459 120.570 -0.248 0.000 2.379 138 I HA 0.071 4.223 4.170 -0.029 0.000 0.290 138 I C 1.184 177.230 176.117 -0.117 0.000 1.063 138 I CA -0.105 61.011 61.300 -0.306 0.000 1.351 138 I CB 0.541 38.080 38.000 -0.769 0.000 1.410 138 I HN 0.413 nan 8.210 nan 0.000 0.505 139 M N 6.926 126.494 119.600 -0.053 0.000 3.376 139 M HA 0.179 4.642 4.480 -0.029 0.000 0.218 139 M C -0.101 176.186 176.300 -0.022 0.000 1.295 139 M CA 0.326 55.607 55.300 -0.031 0.000 1.386 139 M CB -0.327 32.249 32.600 -0.040 0.000 1.205 139 M HN 0.537 nan 8.290 nan 0.000 0.496 140 Q N -1.264 118.532 119.800 -0.007 0.000 2.575 140 Q HA 0.343 4.666 4.340 -0.029 0.000 0.290 140 Q C -1.527 174.429 176.000 -0.074 0.000 0.963 140 Q CA -1.105 54.645 55.803 -0.087 0.000 0.783 140 Q CB 1.867 30.474 28.738 -0.219 0.000 1.467 140 Q HN 0.046 nan 8.270 nan 0.000 0.402 141 D N 0.265 120.560 120.400 -0.176 0.000 2.255 141 D HA 0.551 5.174 4.640 -0.029 0.000 0.249 141 D C -1.431 174.702 176.300 -0.278 0.000 1.078 141 D CA 0.407 54.356 54.000 -0.084 0.000 0.896 141 D CB 0.589 41.357 40.800 -0.054 0.000 1.194 141 D HN 0.151 nan 8.370 nan 0.000 0.429 142 F N 0.657 120.689 119.950 0.136 0.000 2.569 142 F HA 0.197 4.707 4.527 -0.029 0.000 0.312 142 F C 0.157 176.021 175.800 0.108 0.000 1.109 142 F CA -1.191 56.895 58.000 0.142 0.000 0.919 142 F CB 1.661 40.808 39.000 0.245 0.000 1.211 142 F HN 0.077 nan 8.300 nan 0.000 0.446 143 E N 1.866 122.218 120.200 0.252 0.000 2.480 143 E HA 0.358 4.691 4.350 -0.029 0.000 0.258 143 E C -1.150 175.513 176.600 0.105 0.000 0.984 143 E CA 0.528 57.024 56.400 0.161 0.000 0.930 143 E CB 0.471 30.241 29.700 0.116 0.000 0.936 143 E HN 0.512 nan 8.360 nan 0.000 0.466 144 S N 3.233 118.963 115.700 0.050 0.000 2.564 144 S HA 0.317 4.770 4.470 -0.029 0.000 0.274 144 S C -0.968 173.548 174.600 -0.141 0.000 1.124 144 S CA -0.401 57.702 58.200 -0.162 0.000 0.869 144 S CB 1.271 64.219 63.200 -0.419 0.000 1.105 144 S HN 0.691 nan 8.310 nan 0.000 0.472 145 D N -0.748 119.537 120.400 -0.192 0.000 2.503 145 D HA 0.198 4.821 4.640 -0.029 0.000 0.218 145 D C -0.257 176.029 176.300 -0.025 0.000 1.183 145 D CA -0.025 53.972 54.000 -0.005 0.000 0.827 145 D CB 0.349 41.164 40.800 0.024 0.000 1.034 145 D HN 0.349 nan 8.370 nan 0.000 0.510 146 T N -0.053 114.307 114.554 -0.323 0.000 2.952 146 T HA 0.575 4.908 4.350 -0.029 0.000 0.305 146 T C -1.248 173.207 174.700 -0.410 0.000 1.064 146 T CA -0.521 61.493 62.100 -0.143 0.000 1.008 146 T CB 1.373 70.202 68.868 -0.065 0.000 1.078 146 T HN -0.074 nan 8.240 nan 0.000 0.459 147 F N 1.232 121.262 119.950 0.132 0.000 2.588 147 F HA 0.660 5.169 4.527 -0.030 0.000 0.314 147 F C -0.508 175.424 175.800 0.220 0.000 1.069 147 F CA -1.362 56.737 58.000 0.165 0.000 0.931 147 F CB 1.446 40.514 39.000 0.115 0.000 1.260 147 F HN 0.527 nan 8.300 nan 0.000 0.465 148 F N 4.529 124.622 119.950 0.238 0.000 2.427 148 F HA 0.543 5.053 4.527 -0.029 0.000 0.352 148 F C -2.177 173.687 175.800 0.107 0.000 1.100 148 F CA -2.817 55.258 58.000 0.125 0.000 1.191 148 F CB 0.547 39.552 39.000 0.008 0.000 1.128 148 F HN 0.190 nan 8.300 nan 0.000 0.533 149 P HA 0.037 nan 4.420 nan 0.000 0.270 149 P C -1.194 175.870 177.300 -0.392 0.000 1.223 149 P CA -0.296 62.587 63.100 -0.363 0.000 0.785 149 P CB 0.246 31.726 31.700 -0.366 0.000 0.923 150 E N 1.812 121.905 120.200 -0.178 0.000 2.414 150 E HA 0.079 4.412 4.350 -0.029 0.000 0.263 150 E C -0.506 175.999 176.600 -0.159 0.000 1.000 150 E CA -0.194 56.139 56.400 -0.111 0.000 0.914 150 E CB 0.053 29.721 29.700 -0.052 0.000 0.948 150 E HN 0.316 nan 8.360 nan 0.000 0.444 151 I N 2.859 123.348 120.570 -0.135 0.000 2.379 151 I HA -0.011 4.142 4.170 -0.029 0.000 0.290 151 I C 0.275 176.369 176.117 -0.038 0.000 1.063 151 I CA -0.368 60.822 61.300 -0.184 0.000 1.351 151 I CB 0.523 38.307 38.000 -0.361 0.000 1.410 151 I HN 0.578 nan 8.210 nan 0.000 0.505 152 D N 7.428 127.871 120.400 0.072 0.000 2.359 152 D HA 0.104 4.727 4.640 -0.029 0.000 0.250 152 D C 0.880 177.285 176.300 0.174 0.000 1.264 152 D CA 0.038 54.109 54.000 0.118 0.000 0.911 152 D CB 0.868 41.744 40.800 0.127 0.000 1.056 152 D HN 0.443 nan 8.370 nan 0.000 0.499 153 L N 2.901 124.195 121.223 0.119 0.000 2.551 153 L HA -0.024 4.299 4.340 -0.029 0.000 0.228 153 L C 2.059 178.986 176.870 0.095 0.000 1.153 153 L CA 0.389 55.310 54.840 0.135 0.000 0.851 153 L CB -0.055 42.072 42.059 0.114 0.000 0.959 153 L HN 0.381 nan 8.230 nan 0.000 0.451 154 E N 0.562 120.801 120.200 0.064 0.000 2.268 154 E HA -0.153 4.180 4.350 -0.029 0.000 0.195 154 E C 1.802 178.402 176.600 0.001 0.000 0.995 154 E CA 0.998 57.417 56.400 0.031 0.000 0.836 154 E CB 0.256 29.968 29.700 0.020 0.000 0.763 154 E HN 0.526 nan 8.360 nan 0.000 0.491 155 K N -0.995 119.400 120.400 -0.008 0.000 2.262 155 K HA 0.079 4.381 4.320 -0.029 0.000 0.200 155 K C 0.197 176.633 176.600 -0.273 0.000 1.058 155 K CA 0.163 56.351 56.287 -0.165 0.000 0.974 155 K CB 0.475 32.828 32.500 -0.245 0.000 0.910 155 K HN -0.028 nan 8.250 nan 0.000 0.484 156 Y N 1.537 121.866 120.300 0.048 0.000 2.361 156 Y HA 0.272 4.819 4.550 -0.004 0.000 0.332 156 Y C -0.108 175.883 175.900 0.152 0.000 1.101 156 Y CA -0.561 57.597 58.100 0.096 0.000 1.137 156 Y CB 1.414 39.927 38.460 0.087 0.000 1.207 156 Y HN -0.229 nan 8.280 nan 0.000 0.463 157 K N 3.092 123.674 120.400 0.305 0.000 2.292 157 K HA 0.434 4.736 4.320 -0.029 0.000 0.257 157 K C -1.502 175.188 176.600 0.150 0.000 0.940 157 K CA -1.013 55.391 56.287 0.196 0.000 0.811 157 K CB 1.010 33.571 32.500 0.101 0.000 1.120 157 K HN 0.600 nan 8.250 nan 0.000 0.428 158 L N 6.190 127.416 121.223 0.006 0.000 2.433 158 L HA 0.203 4.526 4.340 -0.029 0.000 0.275 158 L C -0.911 175.840 176.870 -0.198 0.000 1.128 158 L CA 0.314 54.922 54.840 -0.387 0.000 0.875 158 L CB 0.102 41.935 42.059 -0.376 0.000 1.171 158 L HN 0.601 nan 8.230 nan 0.000 0.463 159 L N 8.189 129.289 121.223 -0.205 0.000 2.397 159 L HA 0.267 4.590 4.340 -0.029 0.000 0.271 159 L C -0.921 175.916 176.870 -0.056 0.000 1.148 159 L CA -1.359 53.443 54.840 -0.064 0.000 0.825 159 L CB 0.476 42.540 42.059 0.008 0.000 1.117 159 L HN 0.581 nan 8.230 nan 0.000 0.456 160 P HA -0.083 nan 4.420 nan 0.000 0.222 160 P C -0.173 177.138 177.300 0.018 0.000 1.153 160 P CA 1.050 64.147 63.100 -0.006 0.000 0.798 160 P CB 0.370 32.073 31.700 0.005 0.000 0.796 161 E N -2.584 117.647 120.200 0.052 0.000 2.439 161 E HA 0.428 4.761 4.350 -0.029 0.000 0.279 161 E C -1.877 174.829 176.600 0.177 0.000 1.077 161 E CA -0.999 55.456 56.400 0.092 0.000 0.849 161 E CB 1.018 30.754 29.700 0.060 0.000 1.408 161 E HN -0.132 nan 8.360 nan 0.000 0.457 162 Y N 0.308 120.638 120.300 0.049 0.000 2.441 162 Y HA 0.386 4.918 4.550 -0.030 0.000 0.334 162 Y C -2.749 173.209 175.900 0.098 0.000 1.061 162 Y CA -1.890 56.255 58.100 0.076 0.000 1.032 162 Y CB 2.336 40.853 38.460 0.096 0.000 1.266 162 Y HN 0.432 nan 8.280 nan 0.000 0.441 163 P HA 0.236 nan 4.420 nan 0.000 0.264 163 P C 0.457 177.782 177.300 0.041 0.000 1.193 163 P CA 1.818 64.839 63.100 -0.131 0.000 0.763 163 P CB 0.667 32.233 31.700 -0.224 0.000 0.810 164 G N 1.268 110.111 108.800 0.072 0.000 2.179 164 G HA2 -0.200 3.742 3.960 -0.029 0.000 0.260 164 G HA3 -0.200 3.742 3.960 -0.029 0.000 0.260 164 G C -0.026 174.973 174.900 0.164 0.000 0.977 164 G CA -0.059 45.104 45.100 0.105 0.000 0.641 164 G HN 0.541 nan 8.290 nan 0.000 0.533 165 V N 2.080 122.125 119.914 0.219 0.000 2.417 165 V HA 0.556 4.659 4.120 -0.029 0.000 0.291 165 V C 0.951 177.148 176.094 0.171 0.000 1.024 165 V CA -0.898 61.539 62.300 0.228 0.000 0.861 165 V CB 1.648 33.687 31.823 0.360 0.000 0.985 165 V HN 0.336 nan 8.190 nan 0.000 0.436 166 L N 3.418 124.736 121.223 0.158 0.000 2.456 166 L HA 0.177 4.500 4.340 -0.029 0.000 0.272 166 L C 1.346 178.338 176.870 0.203 0.000 1.189 166 L CA 0.319 55.270 54.840 0.186 0.000 0.846 166 L CB 0.758 42.954 42.059 0.228 0.000 1.111 166 L HN 0.716 nan 8.230 nan 0.000 0.475 167 S N -0.498 115.272 115.700 0.116 0.000 2.483 167 S HA 0.031 4.483 4.470 -0.029 0.000 0.221 167 S C 0.306 174.923 174.600 0.029 0.000 1.030 167 S CA -0.140 58.106 58.200 0.077 0.000 0.925 167 S CB 0.106 63.337 63.200 0.052 0.000 0.795 167 S HN 0.647 nan 8.310 nan 0.000 0.511 168 D N 1.583 121.988 120.400 0.009 0.000 2.358 168 D HA 0.214 4.837 4.640 -0.029 0.000 0.244 168 D C 0.014 176.250 176.300 -0.107 0.000 1.163 168 D CA -0.166 53.810 54.000 -0.040 0.000 0.945 168 D CB 0.725 41.503 40.800 -0.037 0.000 1.152 168 D HN -0.099 nan 8.370 nan 0.000 0.451 169 V N 2.457 122.291 119.914 -0.134 0.000 2.599 169 V HA -0.061 4.042 4.120 -0.029 0.000 0.300 169 V C 0.683 176.596 176.094 -0.301 0.000 1.034 169 V CA 0.163 62.332 62.300 -0.220 0.000 1.115 169 V CB 0.423 32.146 31.823 -0.166 0.000 0.934 169 V HN 0.324 nan 8.190 nan 0.000 0.485 170 Q N 3.663 123.133 119.800 -0.551 0.000 2.215 170 Q HA 0.616 4.938 4.340 -0.029 0.000 0.256 170 Q C -0.370 175.218 176.000 -0.687 0.000 0.972 170 Q CA -0.470 54.907 55.803 -0.710 0.000 0.889 170 Q CB 2.362 30.299 28.738 -1.335 0.000 1.281 170 Q HN 0.837 nan 8.270 nan 0.000 0.456 171 E N 0.744 120.683 120.200 -0.434 0.000 2.291 171 E HA 0.334 4.666 4.350 -0.029 0.000 0.276 171 E C -1.468 175.090 176.600 -0.069 0.000 0.896 171 E CA -0.095 56.170 56.400 -0.225 0.000 0.774 171 E CB 1.446 31.067 29.700 -0.131 0.000 1.227 171 E HN 0.475 nan 8.360 nan 0.000 0.413 172 E N 3.039 123.278 120.200 0.066 0.000 2.292 172 E HA 0.266 4.598 4.350 -0.029 0.000 0.272 172 E C -0.994 175.669 176.600 0.104 0.000 0.881 172 E CA -0.923 55.547 56.400 0.117 0.000 0.754 172 E CB 1.844 31.671 29.700 0.212 0.000 1.201 172 E HN 0.491 nan 8.360 nan 0.000 0.425 173 K N 0.944 121.390 120.400 0.077 0.000 3.012 173 K HA -0.287 4.016 4.320 -0.029 0.000 0.259 173 K C 0.661 177.305 176.600 0.072 0.000 0.989 173 K CA 0.716 57.046 56.287 0.071 0.000 0.728 173 K CB -1.480 31.068 32.500 0.080 0.000 1.260 173 K HN 1.066 nan 8.250 nan 0.000 0.480 174 G N -0.358 108.474 108.800 0.054 0.000 2.168 174 G HA2 -0.309 3.633 3.960 -0.029 0.000 0.263 174 G HA3 -0.309 3.633 3.960 -0.029 0.000 0.263 174 G C 0.150 175.084 174.900 0.057 0.000 0.977 174 G CA 0.504 45.631 45.100 0.045 0.000 0.659 174 G HN 0.425 nan 8.290 nan 0.000 0.533 175 I N 0.724 121.342 120.570 0.081 0.000 2.339 175 I HA 0.330 4.483 4.170 -0.029 0.000 0.290 175 I C 0.447 176.607 176.117 0.072 0.000 0.994 175 I CA -0.726 60.636 61.300 0.103 0.000 1.191 175 I CB 1.459 39.548 38.000 0.147 0.000 1.343 175 I HN -0.074 nan 8.210 nan 0.000 0.458 176 K N 6.457 126.864 120.400 0.013 0.000 2.174 176 K HA 0.501 4.804 4.320 -0.029 0.000 0.275 176 K C -1.187 175.397 176.600 -0.027 0.000 1.015 176 K CA -0.341 55.899 56.287 -0.078 0.000 0.933 176 K CB 1.207 33.654 32.500 -0.089 0.000 1.025 176 K HN 0.501 nan 8.250 nan 0.000 0.463 177 Y N -0.989 119.177 120.300 -0.224 0.000 2.638 177 Y HA 0.489 5.021 4.550 -0.029 0.000 0.335 177 Y C -1.487 174.190 175.900 -0.372 0.000 1.155 177 Y CA -1.488 56.429 58.100 -0.304 0.000 1.046 177 Y CB 1.170 39.399 38.460 -0.386 0.000 1.303 177 Y HN 0.472 nan 8.280 nan 0.000 0.460 178 K N 1.063 121.354 120.400 -0.181 0.000 2.477 178 K HA 0.636 4.939 4.320 -0.029 0.000 0.255 178 K C -2.050 174.419 176.600 -0.219 0.000 0.952 178 K CA -0.764 55.355 56.287 -0.280 0.000 0.826 178 K CB 2.462 34.874 32.500 -0.146 0.000 1.331 178 K HN 0.632 nan 8.250 nan 0.000 0.437 179 F N 1.430 121.375 119.950 -0.009 0.000 2.411 179 F HA 0.301 4.810 4.527 -0.029 0.000 0.355 179 F C 0.294 176.101 175.800 0.010 0.000 1.117 179 F CA -0.494 57.489 58.000 -0.029 0.000 1.139 179 F CB 1.422 40.333 39.000 -0.148 0.000 1.120 179 F HN 0.400 nan 8.300 nan 0.000 0.493 180 E N 2.122 122.450 120.200 0.213 0.000 2.244 180 E HA 0.684 5.016 4.350 -0.029 0.000 0.266 180 E C -1.337 175.264 176.600 0.003 0.000 0.914 180 E CA -1.083 55.352 56.400 0.059 0.000 0.794 180 E CB 3.100 32.823 29.700 0.038 0.000 1.210 180 E HN 0.255 nan 8.360 nan 0.000 0.414 181 V N 2.446 122.234 119.914 -0.210 0.000 2.577 181 V HA 0.345 4.448 4.120 -0.029 0.000 0.303 181 V C -1.343 174.509 176.094 -0.403 0.000 1.042 181 V CA -0.879 61.181 62.300 -0.400 0.000 0.872 181 V CB 0.611 32.054 31.823 -0.634 0.000 0.998 181 V HN 0.570 nan 8.190 nan 0.000 0.423 182 Y N 2.254 122.426 120.300 -0.215 0.000 2.487 182 Y HA 0.726 5.257 4.550 -0.032 0.000 0.337 182 Y C 0.324 176.215 175.900 -0.014 0.000 1.076 182 Y CA -0.806 57.262 58.100 -0.053 0.000 1.115 182 Y CB 1.857 40.308 38.460 -0.014 0.000 1.235 182 Y HN 0.760 nan 8.280 nan 0.000 0.468 183 E N 2.061 122.419 120.200 0.264 0.000 2.356 183 E HA 0.543 4.876 4.350 -0.029 0.000 0.275 183 E C -1.894 174.768 176.600 0.103 0.000 0.904 183 E CA -1.123 55.375 56.400 0.162 0.000 0.757 183 E CB 2.278 32.041 29.700 0.103 0.000 1.232 183 E HN 0.670 nan 8.360 nan 0.000 0.442 184 K N 2.149 122.466 120.400 -0.139 0.000 2.400 184 K HA 0.512 4.815 4.320 -0.029 0.000 0.246 184 K C -0.529 175.989 176.600 -0.138 0.000 0.995 184 K CA -0.862 55.233 56.287 -0.320 0.000 0.840 184 K CB 1.714 33.732 32.500 -0.803 0.000 1.293 184 K HN 0.428 nan 8.250 nan 0.000 0.445 185 N N -0.233 118.425 118.700 -0.071 0.000 2.360 185 N HA 0.080 4.803 4.740 -0.029 0.000 0.211 185 N C -0.808 174.706 175.510 0.006 0.000 1.147 185 N CA 0.210 53.288 53.050 0.047 0.000 0.866 185 N CB 0.596 39.124 38.487 0.069 0.000 1.206 185 N HN 0.576 nan 8.380 nan 0.000 0.478 186 D N 0.000 120.370 120.400 -0.050 0.000 6.856 186 D HA 0.000 4.623 4.640 -0.029 0.000 0.175 186 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 186 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683