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 1yb5_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLMRAVRVFE FGGPEVLKLR SDIAVPIPKD HQVLIKVHAC GVNPVETYIR DATA SEQUENCE SGTYSRKPLL PYTPGSDVAG VIEAVGDNAS AFKKGDRVFT SSTISGGYAE DATA SEQUENCE YALAADHTVY KLPEKLDFKQ GAAIGIPYFT AYRALIHSAC VKAGESVLVH DATA SEQUENCE GASGGVGLAA CQIARAYGLK ILGTAGTEEG QKIVLQNGAH EVFNHREVNY DATA SEQUENCE IDKIKKYVGE KGIDIIIEML ANVNLSKDLS LLSHGGRVIV VGSRGTIEIN DATA SEQUENCE PRDTMAKESS IIGVTLFSST KEEFQQYAAA LQAGMEIGWL KPVIGSQYPL DATA SEQUENCE EKVAEAHENI IHGSGATGKM ILLL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.557 176.600 -0.071 0.000 0.988 6 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 6 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 7 L N 3.365 124.556 121.223 -0.054 0.000 2.322 7 L HA 0.673 5.013 4.340 -0.000 0.000 0.279 7 L C 0.262 177.125 176.870 -0.012 0.000 1.036 7 L CA -1.008 53.815 54.840 -0.028 0.000 0.807 7 L CB 1.602 43.654 42.059 -0.013 0.000 1.226 7 L HN 0.245 nan 8.230 nan 0.000 0.433 8 M N 1.312 120.920 119.600 0.014 0.000 2.631 8 M HA 0.596 5.075 4.480 -0.000 0.000 0.288 8 M C -1.110 175.218 176.300 0.046 0.000 1.260 8 M CA -0.908 54.428 55.300 0.060 0.000 0.842 8 M CB 2.545 35.224 32.600 0.132 0.000 1.743 8 M HN 0.441 nan 8.290 nan 0.000 0.461 9 R N 1.193 121.722 120.500 0.049 0.000 2.349 9 R HA 0.832 5.172 4.340 -0.000 0.000 0.299 9 R C -1.559 174.755 176.300 0.023 0.000 1.027 9 R CA -0.045 56.071 56.100 0.026 0.000 0.958 9 R CB 1.315 31.623 30.300 0.013 0.000 1.047 9 R HN 0.904 nan 8.270 nan 0.000 0.468 10 A N 3.469 126.295 122.820 0.011 0.000 2.574 10 A HA 0.379 4.699 4.320 -0.000 0.000 0.297 10 A C -1.179 176.393 177.584 -0.019 0.000 1.062 10 A CA -0.718 51.321 52.037 0.003 0.000 0.686 10 A CB 1.655 20.652 19.000 -0.005 0.000 1.285 10 A HN 0.485 nan 8.150 nan 0.000 0.403 11 V N 3.011 122.919 119.914 -0.009 0.000 2.637 11 V HA 0.357 4.477 4.120 -0.000 0.000 0.296 11 V C 0.071 176.058 176.094 -0.178 0.000 1.046 11 V CA -0.015 62.256 62.300 -0.048 0.000 1.066 11 V CB 0.504 32.362 31.823 0.057 0.000 0.968 11 V HN 0.798 nan 8.190 nan 0.000 0.483 12 R N 3.356 123.692 120.500 -0.273 0.000 2.628 12 R HA 0.611 4.951 4.340 -0.000 0.000 0.288 12 R C -1.459 174.420 176.300 -0.701 0.000 0.980 12 R CA -0.713 55.049 56.100 -0.563 0.000 0.891 12 R CB 2.019 31.898 30.300 -0.702 0.000 1.188 12 R HN 0.437 nan 8.270 nan 0.000 0.450 13 V N 4.305 123.688 119.914 -0.884 0.000 2.357 13 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 13 V C 0.315 175.999 176.094 -0.683 0.000 1.018 13 V CA -0.284 61.591 62.300 -0.709 0.000 0.841 13 V CB 1.043 32.392 31.823 -0.791 0.000 0.991 13 V HN 0.688 nan 8.190 nan 0.000 0.437 14 F N 1.944 121.771 119.950 -0.205 0.000 2.656 14 F HA 0.245 4.773 4.527 0.001 0.000 0.291 14 F C 1.188 176.883 175.800 -0.174 0.000 1.122 14 F CA -0.074 57.834 58.000 -0.153 0.000 1.427 14 F CB 0.644 39.584 39.000 -0.100 0.000 1.125 14 F HN 0.587 nan 8.300 nan 0.000 0.583 15 E N -0.586 119.585 120.200 -0.048 0.000 2.390 15 E HA 0.298 4.648 4.350 -0.000 0.000 0.277 15 E C -1.264 175.251 176.600 -0.141 0.000 0.939 15 E CA -0.904 55.430 56.400 -0.110 0.000 0.769 15 E CB 1.222 30.938 29.700 0.027 0.000 1.251 15 E HN -0.158 nan 8.360 nan 0.000 0.450 16 F N 0.959 120.984 119.950 0.125 0.000 2.496 16 F HA 0.598 5.124 4.527 -0.001 0.000 0.344 16 F C 1.409 177.270 175.800 0.103 0.000 1.155 16 F CA 1.724 59.800 58.000 0.127 0.000 1.302 16 F CB 1.277 40.350 39.000 0.122 0.000 1.159 16 F HN 0.847 nan 8.300 nan 0.000 0.595 17 G N 0.040 109.027 108.800 0.312 0.000 2.404 17 G HA2 0.422 4.382 3.960 -0.000 0.000 0.253 17 G HA3 0.422 4.382 3.960 -0.000 0.000 0.253 17 G C -0.435 174.573 174.900 0.181 0.000 1.253 17 G CA -0.347 44.873 45.100 0.200 0.000 0.917 17 G HN 0.918 nan 8.290 nan 0.000 0.480 18 G N -0.340 108.542 108.800 0.137 0.000 2.588 18 G HA2 0.510 4.470 3.960 -0.000 0.000 0.278 18 G HA3 0.510 4.470 3.960 -0.000 0.000 0.278 18 G C -1.025 173.951 174.900 0.127 0.000 1.307 18 G CA -0.137 45.043 45.100 0.133 0.000 1.016 18 G HN 0.410 nan 8.290 nan 0.000 0.503 19 P HA -0.148 nan 4.420 nan 0.000 0.218 19 P C 1.803 179.128 177.300 0.041 0.000 1.146 19 P CA 1.487 64.643 63.100 0.093 0.000 0.820 19 P CB 0.143 31.904 31.700 0.101 0.000 0.778 20 E N 0.290 120.518 120.200 0.047 0.000 2.331 20 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 20 E C 1.593 178.212 176.600 0.032 0.000 1.008 20 E CA 1.516 57.936 56.400 0.034 0.000 0.843 20 E CB -1.246 28.477 29.700 0.037 0.000 0.761 20 E HN 0.298 nan 8.360 nan 0.000 0.507 21 V N -0.954 118.983 119.914 0.038 0.000 3.306 21 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 21 V C 1.333 177.416 176.094 -0.019 0.000 1.149 21 V CA 0.070 62.389 62.300 0.032 0.000 1.143 21 V CB -0.778 31.074 31.823 0.048 0.000 0.767 21 V HN 0.036 nan 8.190 nan 0.000 0.476 22 L N 3.119 124.314 121.223 -0.047 0.000 2.454 22 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 22 L C 0.315 177.153 176.870 -0.054 0.000 1.139 22 L CA 0.226 55.005 54.840 -0.101 0.000 0.911 22 L CB -0.099 41.866 42.059 -0.156 0.000 1.262 22 L HN 0.161 nan 8.230 nan 0.000 0.453 23 K N 3.591 123.968 120.400 -0.038 0.000 2.098 23 K HA 0.548 4.868 4.320 -0.000 0.000 0.258 23 K C -0.537 176.067 176.600 0.006 0.000 0.973 23 K CA -0.807 55.501 56.287 0.036 0.000 0.898 23 K CB 2.289 34.906 32.500 0.194 0.000 1.057 23 K HN 0.270 nan 8.250 nan 0.000 0.447 24 L N 2.747 123.985 121.223 0.025 0.000 2.295 24 L HA 0.411 4.751 4.340 -0.000 0.000 0.285 24 L C 0.240 177.134 176.870 0.040 0.000 1.035 24 L CA -0.335 54.514 54.840 0.014 0.000 0.806 24 L CB 1.012 43.074 42.059 0.005 0.000 1.214 24 L HN 0.395 nan 8.230 nan 0.000 0.426 25 R N 1.869 122.389 120.500 0.034 0.000 2.750 25 R HA 0.414 4.754 4.340 -0.000 0.000 0.281 25 R C -0.075 176.242 176.300 0.028 0.000 0.972 25 R CA -0.492 55.637 56.100 0.048 0.000 0.912 25 R CB 2.075 32.424 30.300 0.082 0.000 1.187 25 R HN 0.469 nan 8.270 nan 0.000 0.464 26 S N 0.524 116.239 115.700 0.025 0.000 2.629 26 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 26 S C 0.031 174.641 174.600 0.017 0.000 1.010 26 S CA -0.209 58.002 58.200 0.018 0.000 0.981 26 S CB 0.239 63.446 63.200 0.013 0.000 0.919 26 S HN 0.628 nan 8.310 nan 0.000 0.514 27 D N 0.630 121.042 120.400 0.020 0.000 2.720 27 D HA 0.211 4.851 4.640 -0.000 0.000 0.285 27 D C -0.267 176.043 176.300 0.016 0.000 1.359 27 D CA -0.390 53.618 54.000 0.015 0.000 0.818 27 D CB -0.456 40.353 40.800 0.015 0.000 1.108 27 D HN 0.128 nan 8.370 nan 0.000 0.474 28 I N 1.517 122.097 120.570 0.017 0.000 2.395 28 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 28 I C 0.861 176.978 176.117 0.000 0.000 1.023 28 I CA -0.661 60.646 61.300 0.012 0.000 1.350 28 I CB 1.455 39.461 38.000 0.009 0.000 1.409 28 I HN 0.119 nan 8.210 nan 0.000 0.507 29 A N 6.172 128.988 122.820 -0.007 0.000 2.440 29 A HA 0.421 4.741 4.320 -0.000 0.000 0.251 29 A C -0.005 177.560 177.584 -0.032 0.000 1.089 29 A CA -0.449 51.574 52.037 -0.023 0.000 0.779 29 A CB 0.069 19.057 19.000 -0.021 0.000 1.022 29 A HN 0.500 nan 8.150 nan 0.000 0.492 30 V N 5.249 125.124 119.914 -0.065 0.000 2.521 30 V HA 0.155 4.275 4.120 -0.000 0.000 0.286 30 V C -1.717 174.336 176.094 -0.068 0.000 1.034 30 V CA -0.793 61.451 62.300 -0.093 0.000 1.045 30 V CB 0.303 31.989 31.823 -0.229 0.000 0.974 30 V HN 0.841 nan 8.190 nan 0.000 0.480 31 P HA 0.326 nan 4.420 nan 0.000 0.270 31 P C -0.614 176.661 177.300 -0.041 0.000 1.223 31 P CA -0.181 62.901 63.100 -0.029 0.000 0.785 31 P CB 0.553 32.246 31.700 -0.012 0.000 0.923 32 I N 2.798 123.347 120.570 -0.034 0.000 2.382 32 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 32 I C -2.160 173.942 176.117 -0.026 0.000 1.007 32 I CA -2.359 58.920 61.300 -0.035 0.000 1.142 32 I CB 1.813 39.793 38.000 -0.034 0.000 1.289 32 I HN 0.191 nan 8.210 nan 0.000 0.453 33 P HA 0.312 nan 4.420 nan 0.000 0.280 33 P C -1.162 176.126 177.300 -0.020 0.000 1.244 33 P CA -0.411 62.676 63.100 -0.022 0.000 0.784 33 P CB 1.128 32.814 31.700 -0.024 0.000 0.913 34 K N 1.620 122.011 120.400 -0.015 0.000 2.435 34 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 34 K C -0.226 176.365 176.600 -0.014 0.000 0.954 34 K CA -0.621 55.656 56.287 -0.017 0.000 0.820 34 K CB 1.675 34.168 32.500 -0.011 0.000 1.292 34 K HN 0.420 nan 8.250 nan 0.000 0.436 35 D N 0.387 120.766 120.400 -0.036 0.000 4.230 35 D HA -0.278 4.362 4.640 -0.000 0.000 0.138 35 D C 0.418 176.636 176.300 -0.138 0.000 0.772 35 D CA 1.744 55.709 54.000 -0.059 0.000 1.136 35 D CB -0.687 40.130 40.800 0.028 0.000 0.547 35 D HN 0.838 nan 8.370 nan 0.000 0.537 36 H N 1.301 120.380 119.070 0.015 0.000 2.529 36 H HA 0.214 4.774 4.556 0.008 0.000 0.277 36 H C 0.332 175.673 175.328 0.022 0.000 1.004 36 H CA 0.299 56.366 56.048 0.031 0.000 1.167 36 H CB 0.194 29.981 29.762 0.042 0.000 1.445 36 H HN 0.289 nan 8.280 nan 0.000 0.554 37 Q N 1.115 120.953 119.800 0.063 0.000 2.260 37 Q HA 0.383 4.723 4.340 -0.000 0.000 0.238 37 Q C 0.011 175.999 176.000 -0.020 0.000 0.948 37 Q CA -0.561 55.248 55.803 0.010 0.000 0.895 37 Q CB 2.516 31.251 28.738 -0.006 0.000 1.218 37 Q HN 0.103 nan 8.270 nan 0.000 0.470 38 V N -0.947 118.925 119.914 -0.071 0.000 3.040 38 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 38 V C -1.362 174.681 176.094 -0.085 0.000 1.115 38 V CA -1.186 61.057 62.300 -0.094 0.000 0.998 38 V CB 1.765 33.464 31.823 -0.208 0.000 1.042 38 V HN 0.592 nan 8.190 nan 0.000 0.433 39 L N 3.465 124.657 121.223 -0.052 0.000 2.307 39 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 39 L C -0.622 176.246 176.870 -0.003 0.000 1.023 39 L CA -0.252 54.583 54.840 -0.010 0.000 0.810 39 L CB 1.071 43.145 42.059 0.025 0.000 1.231 39 L HN 0.714 nan 8.230 nan 0.000 0.423 40 I N 4.659 125.225 120.570 -0.005 0.000 2.378 40 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 40 I C -0.096 175.990 176.117 -0.052 0.000 0.992 40 I CA -0.722 60.552 61.300 -0.042 0.000 1.154 40 I CB 1.499 39.438 38.000 -0.103 0.000 1.315 40 I HN 0.550 nan 8.210 nan 0.000 0.448 41 K N 6.393 126.733 120.400 -0.099 0.000 2.315 41 K HA 0.301 4.620 4.320 -0.000 0.000 0.291 41 K C -0.937 175.448 176.600 -0.359 0.000 1.074 41 K CA -0.326 55.703 56.287 -0.430 0.000 0.936 41 K CB 0.530 32.882 32.500 -0.247 0.000 1.049 41 K HN 0.413 nan 8.250 nan 0.000 0.471 42 V N 6.067 125.720 119.914 -0.435 0.000 2.461 42 V HA 0.057 4.176 4.120 -0.000 0.000 0.275 42 V C 1.079 176.997 176.094 -0.294 0.000 1.047 42 V CA -0.278 61.869 62.300 -0.255 0.000 0.955 42 V CB 0.969 32.687 31.823 -0.175 0.000 0.988 42 V HN 0.892 nan 8.190 nan 0.000 0.471 43 H N 3.070 121.931 119.070 -0.348 0.000 2.516 43 H HA 0.484 5.040 4.556 -0.000 0.000 0.284 43 H C 0.670 175.946 175.328 -0.088 0.000 0.999 43 H CA 0.870 56.762 56.048 -0.261 0.000 1.303 43 H CB 1.185 30.691 29.762 -0.427 0.000 1.452 43 H HN 0.690 nan 8.280 nan 0.000 0.530 44 A N 0.239 123.104 122.820 0.075 0.000 2.572 44 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 44 A C -1.459 176.172 177.584 0.079 0.000 1.072 44 A CA -0.443 51.643 52.037 0.081 0.000 0.691 44 A CB 1.743 20.823 19.000 0.133 0.000 1.291 44 A HN 0.280 nan 8.150 nan 0.000 0.404 45 C N 0.990 120.331 119.300 0.068 0.000 2.547 45 C HA 0.810 5.270 4.460 -0.000 0.000 0.313 45 C C 0.807 175.862 174.990 0.108 0.000 1.191 45 C CA 0.338 59.422 59.018 0.110 0.000 1.474 45 C CB 0.598 28.425 27.740 0.145 0.000 2.081 45 C HN 1.505 nan 8.230 nan 0.000 0.476 46 G N 3.486 112.382 108.800 0.160 0.000 2.483 46 G HA2 0.496 4.456 3.960 -0.000 0.000 0.248 46 G HA3 0.496 4.456 3.960 -0.000 0.000 0.248 46 G C -0.641 174.363 174.900 0.173 0.000 1.248 46 G CA -0.127 45.063 45.100 0.150 0.000 0.838 46 G HN 0.896 nan 8.290 nan 0.000 0.566 47 V N 3.383 123.367 119.914 0.115 0.000 2.350 47 V HA 0.253 4.373 4.120 -0.000 0.000 0.276 47 V C -0.223 175.908 176.094 0.062 0.000 1.028 47 V CA -1.022 61.349 62.300 0.118 0.000 0.860 47 V CB 0.947 32.786 31.823 0.028 0.000 0.990 47 V HN 0.650 nan 8.190 nan 0.000 0.453 48 N N 5.979 124.708 118.700 0.048 0.000 2.399 48 N HA 0.372 5.112 4.740 -0.000 0.000 0.295 48 N C -1.971 173.410 175.510 -0.215 0.000 1.048 48 N CA -1.533 51.491 53.050 -0.043 0.000 0.886 48 N CB 2.490 40.981 38.487 0.007 0.000 1.185 48 N HN 0.212 nan 8.380 nan 0.000 0.487 49 P HA -0.162 nan 4.420 nan 0.000 0.217 49 P C 1.543 178.217 177.300 -1.043 0.000 1.148 49 P CA 0.691 63.458 63.100 -0.555 0.000 0.828 49 P CB 0.466 31.927 31.700 -0.398 0.000 0.783 50 V N 0.063 119.486 119.914 -0.819 0.000 2.568 50 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 50 V C 1.937 177.678 176.094 -0.589 0.000 1.072 50 V CA 2.020 63.798 62.300 -0.870 0.000 1.084 50 V CB -0.901 30.701 31.823 -0.369 0.000 0.676 50 V HN 0.131 nan 8.190 nan 0.000 0.469 51 E N -0.068 119.908 120.200 -0.374 0.000 2.204 51 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 51 E C 2.223 178.740 176.600 -0.138 0.000 0.989 51 E CA 1.695 58.000 56.400 -0.159 0.000 0.824 51 E CB -0.252 29.442 29.700 -0.009 0.000 0.756 51 E HN 0.888 nan 8.360 nan 0.000 0.477 52 T N -1.326 112.972 114.554 -0.427 0.000 2.857 52 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 52 T C 1.628 176.329 174.700 0.001 0.000 1.048 52 T CA 0.765 62.718 62.100 -0.245 0.000 1.139 52 T CB -0.380 68.287 68.868 -0.335 0.000 0.874 52 T HN 0.073 nan 8.240 nan 0.000 0.455 53 Y N 1.684 121.901 120.300 -0.138 0.000 2.145 53 Y HA 0.194 4.744 4.550 -0.001 0.000 0.286 53 Y C 2.437 178.312 175.900 -0.042 0.000 1.145 53 Y CA -0.548 57.473 58.100 -0.132 0.000 1.148 53 Y CB -1.227 37.018 38.460 -0.359 0.000 0.981 53 Y HN 0.232 nan 8.280 nan 0.000 0.507 54 I N -0.028 120.581 120.570 0.064 0.000 2.163 54 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 54 I C 2.785 179.063 176.117 0.270 0.000 1.085 54 I CA 1.509 62.891 61.300 0.137 0.000 1.347 54 I CB -0.414 37.637 38.000 0.086 0.000 1.044 54 I HN 0.097 nan 8.210 nan 0.000 0.408 55 R N 0.994 121.708 120.500 0.356 0.000 2.127 55 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 55 R C 2.389 178.969 176.300 0.466 0.000 1.134 55 R CA 1.971 58.365 56.100 0.489 0.000 0.975 55 R CB -0.288 30.244 30.300 0.387 0.000 0.865 55 R HN 0.493 nan 8.270 nan 0.000 0.447 56 S N -1.147 114.727 115.700 0.290 0.000 2.474 56 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 56 S C 1.408 176.081 174.600 0.121 0.000 0.997 56 S CA 1.081 59.410 58.200 0.216 0.000 0.949 56 S CB 0.007 63.306 63.200 0.166 0.000 0.766 56 S HN 0.615 nan 8.310 nan 0.000 0.517 57 G N 0.532 109.257 108.800 -0.125 0.000 2.159 57 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 57 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 57 G C 0.722 175.398 174.900 -0.373 0.000 0.977 57 G CA 0.923 45.580 45.100 -0.740 0.000 0.652 57 G HN 1.314 nan 8.290 nan 0.000 0.531 58 T N -3.285 111.194 114.554 -0.126 0.000 3.044 58 T HA 0.458 4.808 4.350 -0.000 0.000 0.260 58 T C 0.734 175.444 174.700 0.017 0.000 1.019 58 T CA 0.137 62.207 62.100 -0.050 0.000 0.921 58 T CB 0.319 69.185 68.868 -0.003 0.000 1.053 58 T HN 0.528 nan 8.240 nan 0.000 0.533 59 Y N 2.118 122.354 120.300 -0.107 0.000 2.298 59 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 59 Y C 1.939 177.789 175.900 -0.083 0.000 1.293 59 Y CA -0.206 57.859 58.100 -0.057 0.000 1.388 59 Y CB 1.444 39.924 38.460 0.034 0.000 1.309 59 Y HN 0.181 nan 8.280 nan 0.000 0.544 60 S N 1.972 117.250 115.700 -0.703 0.000 2.383 60 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 60 S C 0.653 175.056 174.600 -0.328 0.000 1.026 60 S CA 0.552 58.461 58.200 -0.485 0.000 0.981 60 S CB -0.212 62.675 63.200 -0.520 0.000 0.818 60 S HN 0.596 nan 8.310 nan 0.000 0.472 61 R N 1.932 122.250 120.500 -0.305 0.000 2.316 61 R HA 0.388 4.728 4.340 -0.000 0.000 0.314 61 R C -0.527 175.751 176.300 -0.036 0.000 1.069 61 R CA 0.107 56.174 56.100 -0.054 0.000 0.959 61 R CB 0.508 30.868 30.300 0.099 0.000 0.987 61 R HN 0.273 nan 8.270 nan 0.000 0.446 62 K N 4.805 125.151 120.400 -0.089 0.000 2.664 62 K HA 0.297 4.617 4.320 -0.000 0.000 0.234 62 K C -2.426 174.170 176.600 -0.006 0.000 0.980 62 K CA -1.697 54.518 56.287 -0.120 0.000 0.996 62 K CB 1.274 33.657 32.500 -0.195 0.000 1.190 62 K HN 0.283 nan 8.250 nan 0.000 0.479 63 P HA 0.069 nan 4.420 nan 0.000 0.272 63 P C -0.314 176.998 177.300 0.019 0.000 1.223 63 P CA -0.437 62.575 63.100 -0.146 0.000 0.784 63 P CB 0.596 31.922 31.700 -0.622 0.000 0.923 64 L N 1.542 122.765 121.223 -0.001 0.000 2.490 64 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 64 L C 0.521 177.419 176.870 0.047 0.000 1.201 64 L CA 0.080 54.943 54.840 0.038 0.000 0.869 64 L CB -0.317 41.755 42.059 0.023 0.000 1.123 64 L HN 0.260 nan 8.230 nan 0.000 0.484 65 L N 4.574 125.816 121.223 0.033 0.000 2.343 65 L HA 0.453 4.792 4.340 -0.000 0.000 0.275 65 L C -1.715 175.168 176.870 0.021 0.000 1.056 65 L CA -1.763 53.079 54.840 0.003 0.000 0.804 65 L CB 0.889 42.888 42.059 -0.100 0.000 1.203 65 L HN 0.497 nan 8.230 nan 0.000 0.440 66 P HA 0.288 nan 4.420 nan 0.000 0.276 66 P C -1.598 175.654 177.300 -0.079 0.000 1.244 66 P CA -0.233 62.764 63.100 -0.172 0.000 0.801 66 P CB 0.805 32.269 31.700 -0.393 0.000 1.006 67 Y N -2.911 117.213 120.300 -0.294 0.000 2.644 67 Y HA 0.674 5.224 4.550 0.001 0.000 0.338 67 Y C -0.978 174.782 175.900 -0.233 0.000 1.119 67 Y CA -1.062 56.913 58.100 -0.208 0.000 1.060 67 Y CB 0.785 39.160 38.460 -0.141 0.000 1.294 67 Y HN 0.181 nan 8.280 nan 0.000 0.472 68 T N 4.209 118.663 114.554 -0.166 0.000 2.771 68 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 68 T C -2.709 171.904 174.700 -0.145 0.000 0.982 68 T CA -1.384 60.567 62.100 -0.247 0.000 0.978 68 T CB 1.241 70.037 68.868 -0.119 0.000 0.930 68 T HN 0.408 nan 8.240 nan 0.000 0.447 69 P HA 0.517 nan 4.420 nan 0.000 0.274 69 P C 0.061 176.940 177.300 -0.701 0.000 1.256 69 P CA 0.152 62.981 63.100 -0.452 0.000 0.795 69 P CB 0.470 31.667 31.700 -0.838 0.000 1.038 70 G N -0.504 108.004 108.800 -0.487 0.000 3.226 70 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 70 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 70 G C 0.301 175.184 174.900 -0.029 0.000 1.207 70 G CA 0.056 45.015 45.100 -0.235 0.000 0.877 70 G HN 0.531 nan 8.290 nan 0.000 0.585 71 S N -0.222 115.508 115.700 0.050 0.000 2.514 71 S HA 0.284 4.754 4.470 -0.000 0.000 0.223 71 S C 0.257 174.924 174.600 0.113 0.000 1.046 71 S CA 0.788 59.022 58.200 0.057 0.000 0.914 71 S CB 0.685 63.930 63.200 0.075 0.000 0.807 71 S HN 0.429 nan 8.310 nan 0.000 0.497 72 D N 2.888 123.391 120.400 0.171 0.000 2.479 72 D HA 0.475 5.115 4.640 -0.000 0.000 0.247 72 D C -0.155 176.269 176.300 0.207 0.000 1.119 72 D CA -0.285 53.846 54.000 0.218 0.000 0.922 72 D CB 1.509 42.458 40.800 0.249 0.000 1.014 72 D HN 0.372 nan 8.370 nan 0.000 0.510 73 V N -1.069 118.950 119.914 0.176 0.000 2.975 73 V HA 0.989 5.109 4.120 -0.000 0.000 0.318 73 V C -0.212 175.998 176.094 0.194 0.000 1.077 73 V CA -1.030 61.356 62.300 0.143 0.000 1.000 73 V CB 1.909 33.771 31.823 0.064 0.000 1.066 73 V HN 0.374 nan 8.190 nan 0.000 0.452 74 A N 1.031 123.950 122.820 0.165 0.000 2.422 74 A HA 1.056 5.376 4.320 -0.000 0.000 0.302 74 A C 0.063 177.637 177.584 -0.016 0.000 1.041 74 A CA 0.100 52.266 52.037 0.215 0.000 0.708 74 A CB 1.495 20.717 19.000 0.369 0.000 1.257 74 A HN 2.257 nan 8.150 nan 0.000 0.414 75 G N -0.617 108.098 108.800 -0.142 0.000 2.435 75 G HA2 0.638 4.598 3.960 -0.000 0.000 0.228 75 G HA3 0.638 4.598 3.960 -0.000 0.000 0.228 75 G C -1.040 173.674 174.900 -0.309 0.000 1.198 75 G CA 0.402 45.127 45.100 -0.626 0.000 0.948 75 G HN 2.033 nan 8.290 nan 0.000 0.487 76 V N -0.974 118.811 119.914 -0.215 0.000 2.604 76 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 76 V C 0.247 176.332 176.094 -0.016 0.000 1.043 76 V CA -1.331 60.947 62.300 -0.037 0.000 0.888 76 V CB 1.709 33.539 31.823 0.012 0.000 0.995 76 V HN 0.703 nan 8.190 nan 0.000 0.429 77 I N 2.793 123.369 120.570 0.011 0.000 2.662 77 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 77 I C 1.265 177.409 176.117 0.044 0.000 1.161 77 I CA 0.662 61.963 61.300 0.002 0.000 1.415 77 I CB 0.628 38.640 38.000 0.021 0.000 1.385 77 I HN 1.009 nan 8.210 nan 0.000 0.552 78 E N 5.587 125.822 120.200 0.058 0.000 2.127 78 E HA 0.268 4.618 4.350 -0.000 0.000 0.191 78 E C 0.117 176.748 176.600 0.051 0.000 0.964 78 E CA 0.640 57.096 56.400 0.094 0.000 0.832 78 E CB 0.534 30.353 29.700 0.198 0.000 0.790 78 E HN 0.762 nan 8.360 nan 0.000 0.465 79 A N -0.709 122.129 122.820 0.030 0.000 2.610 79 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 79 A C -1.398 176.190 177.584 0.006 0.000 1.086 79 A CA -0.282 51.763 52.037 0.014 0.000 0.677 79 A CB 1.256 20.254 19.000 -0.004 0.000 1.278 79 A HN 0.359 nan 8.150 nan 0.000 0.414 80 V N -1.372 118.546 119.914 0.008 0.000 2.925 80 V HA 0.953 5.072 4.120 -0.000 0.000 0.311 80 V C 0.430 176.519 176.094 -0.008 0.000 1.104 80 V CA -0.132 62.174 62.300 0.010 0.000 0.954 80 V CB 1.218 33.068 31.823 0.045 0.000 1.022 80 V HN 1.874 nan 8.190 nan 0.000 0.427 81 G N 0.806 109.595 108.800 -0.018 0.000 2.599 81 G HA2 0.335 4.295 3.960 -0.000 0.000 0.264 81 G HA3 0.335 4.295 3.960 -0.000 0.000 0.264 81 G C 0.248 175.110 174.900 -0.063 0.000 1.200 81 G CA 0.026 45.102 45.100 -0.040 0.000 0.896 81 G HN 0.835 nan 8.290 nan 0.000 0.536 82 D N -0.020 120.336 120.400 -0.074 0.000 2.158 82 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 82 D C 1.643 177.865 176.300 -0.130 0.000 0.995 82 D CA 1.170 55.121 54.000 -0.081 0.000 0.846 82 D CB 0.230 40.989 40.800 -0.069 0.000 0.941 82 D HN 0.344 nan 8.370 nan 0.000 0.456 83 N N -0.308 118.241 118.700 -0.251 0.000 2.236 83 N HA 0.120 4.859 4.740 -0.000 0.000 0.196 83 N C 0.077 175.330 175.510 -0.428 0.000 1.114 83 N CA 0.008 52.801 53.050 -0.428 0.000 0.859 83 N CB 0.844 38.879 38.487 -0.754 0.000 0.982 83 N HN -0.039 nan 8.380 nan 0.000 0.493 84 A N 1.166 123.866 122.820 -0.200 0.000 3.118 84 A HA 0.180 4.499 4.320 -0.000 0.000 0.256 84 A C 1.485 179.102 177.584 0.054 0.000 1.667 84 A CA -0.349 51.694 52.037 0.010 0.000 1.338 84 A CB -0.531 18.523 19.000 0.089 0.000 1.127 84 A HN 0.202 nan 8.150 nan 0.000 0.634 85 S N 0.262 115.962 115.700 0.000 0.000 2.447 85 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 85 S C 1.664 176.216 174.600 -0.080 0.000 1.006 85 S CA 1.017 59.202 58.200 -0.025 0.000 0.957 85 S CB -0.219 62.965 63.200 -0.026 0.000 0.773 85 S HN 0.989 nan 8.310 nan 0.000 0.507 86 A N 0.054 122.774 122.820 -0.166 0.000 2.206 86 A HA 0.460 4.780 4.320 -0.000 0.000 0.211 86 A C 0.263 177.385 177.584 -0.770 0.000 1.158 86 A CA 0.052 51.806 52.037 -0.472 0.000 0.761 86 A CB -0.417 18.212 19.000 -0.619 0.000 0.801 86 A HN 0.530 nan 8.150 nan 0.000 0.473 87 F N -0.675 119.270 119.950 -0.008 0.000 2.588 87 F HA 0.533 5.058 4.527 -0.003 0.000 0.314 87 F C 0.110 175.907 175.800 -0.006 0.000 1.069 87 F CA -0.943 57.052 58.000 -0.010 0.000 0.931 87 F CB 1.989 40.975 39.000 -0.023 0.000 1.260 87 F HN 0.084 nan 8.300 nan 0.000 0.465 88 K N 0.700 121.222 120.400 0.203 0.000 2.512 88 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 88 K C -1.370 175.296 176.600 0.111 0.000 0.966 88 K CA -1.269 55.088 56.287 0.118 0.000 0.851 88 K CB 2.304 34.844 32.500 0.067 0.000 1.395 88 K HN 0.546 nan 8.250 nan 0.000 0.440 89 K N 0.294 120.740 120.400 0.077 0.000 2.530 89 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 89 K C 0.748 177.393 176.600 0.073 0.000 1.004 89 K CA 2.181 58.508 56.287 0.067 0.000 1.071 89 K CB -0.229 32.302 32.500 0.051 0.000 0.876 89 K HN 0.899 nan 8.250 nan 0.000 0.487 90 G N 3.037 111.884 108.800 0.079 0.000 2.234 90 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 90 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 90 G C -0.431 174.531 174.900 0.104 0.000 0.997 90 G CA 0.098 45.249 45.100 0.086 0.000 0.623 90 G HN 0.723 nan 8.290 nan 0.000 0.514 91 D N 1.460 121.932 120.400 0.120 0.000 2.458 91 D HA 0.358 4.998 4.640 -0.000 0.000 0.243 91 D C 1.096 177.494 176.300 0.163 0.000 1.146 91 D CA 0.283 54.376 54.000 0.154 0.000 0.877 91 D CB 0.409 41.349 40.800 0.234 0.000 1.176 91 D HN 0.458 nan 8.370 nan 0.000 0.461 92 R N 1.080 121.694 120.500 0.189 0.000 2.340 92 R HA 0.487 4.826 4.340 -0.000 0.000 0.300 92 R C -0.080 176.376 176.300 0.261 0.000 1.069 92 R CA -0.637 55.625 56.100 0.270 0.000 0.984 92 R CB 0.904 31.359 30.300 0.258 0.000 1.003 92 R HN 0.283 nan 8.270 nan 0.000 0.459 93 V N 0.055 120.129 119.914 0.267 0.000 3.188 93 V HA 0.788 4.908 4.120 -0.000 0.000 0.305 93 V C -0.986 175.288 176.094 0.301 0.000 1.232 93 V CA -1.217 61.202 62.300 0.198 0.000 1.043 93 V CB 1.849 33.646 31.823 -0.043 0.000 1.068 93 V HN 0.725 nan 8.190 nan 0.000 0.439 94 F N -0.241 119.809 119.950 0.166 0.000 2.650 94 F HA 1.014 5.542 4.527 0.001 0.000 0.320 94 F C -0.239 175.675 175.800 0.190 0.000 1.091 94 F CA -0.100 58.005 58.000 0.174 0.000 0.962 94 F CB 1.598 40.724 39.000 0.210 0.000 1.363 94 F HN 0.953 nan 8.300 nan 0.000 0.482 95 T N -2.236 112.466 114.554 0.248 0.000 2.916 95 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 95 T C -0.010 174.870 174.700 0.300 0.000 1.064 95 T CA -0.039 62.111 62.100 0.083 0.000 1.011 95 T CB 1.348 70.187 68.868 -0.047 0.000 1.152 95 T HN 1.145 nan 8.240 nan 0.000 0.510 96 S N -0.273 115.544 115.700 0.195 0.000 2.578 96 S HA 0.454 4.924 4.470 -0.000 0.000 0.228 96 S C 0.354 175.043 174.600 0.149 0.000 1.022 96 S CA -0.378 57.952 58.200 0.216 0.000 0.967 96 S CB 0.089 63.351 63.200 0.102 0.000 0.914 96 S HN 0.711 nan 8.310 nan 0.000 0.515 97 S N 0.903 116.588 115.700 -0.025 0.000 2.579 97 S HA 0.766 5.236 4.470 -0.000 0.000 0.272 97 S C -0.821 173.704 174.600 -0.126 0.000 1.141 97 S CA -0.496 57.645 58.200 -0.099 0.000 0.843 97 S CB 2.062 65.129 63.200 -0.221 0.000 1.122 97 S HN 0.630 nan 8.310 nan 0.000 0.468 98 T N -1.709 112.778 114.554 -0.111 0.000 2.901 98 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 98 T C 0.665 175.302 174.700 -0.105 0.000 1.084 98 T CA -0.813 61.223 62.100 -0.107 0.000 1.008 98 T CB 0.757 69.587 68.868 -0.062 0.000 1.170 98 T HN 0.372 nan 8.240 nan 0.000 0.509 99 I N 0.887 121.404 120.570 -0.089 0.000 2.429 99 I HA 0.007 4.177 4.170 -0.000 0.000 0.247 99 I C 2.565 178.655 176.117 -0.045 0.000 1.099 99 I CA 0.924 62.183 61.300 -0.069 0.000 1.422 99 I CB -0.102 37.862 38.000 -0.059 0.000 1.112 99 I HN 0.836 nan 8.210 nan 0.000 0.430 100 S N 0.135 115.814 115.700 -0.035 0.000 2.548 100 S HA 0.378 4.848 4.470 -0.000 0.000 0.215 100 S C 0.931 175.523 174.600 -0.013 0.000 0.976 100 S CA 0.228 58.417 58.200 -0.018 0.000 0.908 100 S CB 0.215 63.408 63.200 -0.011 0.000 0.781 100 S HN 0.573 nan 8.310 nan 0.000 0.519 101 G N -0.299 108.488 108.800 -0.022 0.000 3.225 101 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 101 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 101 G C 0.439 175.339 174.900 -0.001 0.000 1.105 101 G CA -0.455 44.627 45.100 -0.030 0.000 0.831 101 G HN 0.733 nan 8.290 nan 0.000 0.578 102 G N 0.282 109.097 108.800 0.024 0.000 2.572 102 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 102 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 102 G C 0.855 175.895 174.900 0.233 0.000 1.133 102 G CA 0.332 45.499 45.100 0.111 0.000 0.791 102 G HN 0.767 nan 8.290 nan 0.000 0.538 103 Y N 1.328 121.618 120.300 -0.015 0.000 3.028 103 Y HA 0.440 4.991 4.550 0.001 0.000 0.381 103 Y C 0.881 176.751 175.900 -0.051 0.000 1.139 103 Y CA -0.536 57.543 58.100 -0.035 0.000 2.013 103 Y CB -0.293 38.133 38.460 -0.058 0.000 2.146 103 Y HN 0.257 nan 8.280 nan 0.000 0.412 104 A N 0.121 122.996 122.820 0.090 0.000 2.608 104 A HA 0.304 4.624 4.320 -0.000 0.000 0.292 104 A C 0.282 177.850 177.584 -0.027 0.000 1.066 104 A CA -0.827 51.230 52.037 0.033 0.000 0.676 104 A CB 1.100 20.125 19.000 0.041 0.000 1.277 104 A HN 0.474 nan 8.150 nan 0.000 0.413 105 E N -0.706 119.475 120.200 -0.031 0.000 2.150 105 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 105 E C -0.790 175.556 176.600 -0.424 0.000 0.985 105 E CA 1.484 57.783 56.400 -0.168 0.000 0.814 105 E CB -0.031 29.650 29.700 -0.032 0.000 0.752 105 E HN 0.543 nan 8.360 nan 0.000 0.466 106 Y N -1.024 119.249 120.300 -0.045 0.000 2.442 106 Y HA 0.557 5.107 4.550 -0.001 0.000 0.344 106 Y C -0.521 175.355 175.900 -0.039 0.000 0.976 106 Y CA -1.068 57.004 58.100 -0.047 0.000 1.040 106 Y CB 2.138 40.570 38.460 -0.046 0.000 1.228 106 Y HN -0.193 nan 8.280 nan 0.000 0.451 107 A N 3.002 125.861 122.820 0.065 0.000 2.374 107 A HA 0.687 5.006 4.320 -0.000 0.000 0.305 107 A C -1.828 175.755 177.584 -0.003 0.000 1.053 107 A CA -0.711 51.338 52.037 0.020 0.000 0.726 107 A CB 1.162 20.157 19.000 -0.009 0.000 1.229 107 A HN 0.698 nan 8.150 nan 0.000 0.431 108 L N 2.074 123.289 121.223 -0.014 0.000 2.367 108 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 108 L C 0.342 177.167 176.870 -0.075 0.000 1.129 108 L CA 0.811 55.628 54.840 -0.039 0.000 0.839 108 L CB 0.979 43.021 42.059 -0.029 0.000 1.133 108 L HN 0.990 nan 8.230 nan 0.000 0.453 109 A N 4.165 126.919 122.820 -0.111 0.000 2.515 109 A HA 0.864 5.184 4.320 -0.000 0.000 0.298 109 A C -0.837 176.646 177.584 -0.168 0.000 1.059 109 A CA -0.299 51.641 52.037 -0.162 0.000 0.698 109 A CB 1.171 20.039 19.000 -0.220 0.000 1.289 109 A HN 0.982 nan 8.150 nan 0.000 0.404 110 A N 1.228 123.931 122.820 -0.195 0.000 2.450 110 A HA 0.450 4.770 4.320 -0.000 0.000 0.255 110 A C 0.967 178.427 177.584 -0.206 0.000 1.096 110 A CA 0.329 52.282 52.037 -0.139 0.000 0.778 110 A CB -0.029 18.901 19.000 -0.116 0.000 1.031 110 A HN 1.051 nan 8.150 nan 0.000 0.494 111 D N 1.911 122.305 120.400 -0.010 0.000 2.228 111 D HA -0.289 4.351 4.640 -0.000 0.000 0.203 111 D C 1.263 177.573 176.300 0.017 0.000 0.988 111 D CA 2.095 56.124 54.000 0.050 0.000 0.864 111 D CB -0.585 40.396 40.800 0.302 0.000 0.928 111 D HN 0.836 nan 8.370 nan 0.000 0.469 112 H N 0.015 119.032 119.070 -0.089 0.000 2.547 112 H HA 0.060 4.623 4.556 0.011 0.000 0.272 112 H C 0.861 175.991 175.328 -0.331 0.000 0.989 112 H CA 1.465 57.424 56.048 -0.148 0.000 1.214 112 H CB -0.561 29.127 29.762 -0.124 0.000 1.389 112 H HN 0.312 nan 8.280 nan 0.000 0.577 113 T N -1.218 112.828 114.554 -0.847 0.000 3.176 113 T HA 0.417 4.767 4.350 -0.000 0.000 0.263 113 T C 0.077 174.190 174.700 -0.978 0.000 1.021 113 T CA -0.415 61.174 62.100 -0.852 0.000 0.905 113 T CB -0.288 68.163 68.868 -0.696 0.000 1.057 113 T HN 0.048 nan 8.240 nan 0.000 0.558 114 V N 1.582 120.868 119.914 -1.046 0.000 2.604 114 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 114 V C -1.341 174.214 176.094 -0.898 0.000 1.043 114 V CA -1.221 60.512 62.300 -0.946 0.000 0.888 114 V CB 1.397 32.705 31.823 -0.858 0.000 0.995 114 V HN 0.458 nan 8.190 nan 0.000 0.429 115 Y N 1.809 121.901 120.300 -0.347 0.000 2.524 115 Y HA 0.551 5.099 4.550 -0.003 0.000 0.347 115 Y C 0.177 176.005 175.900 -0.120 0.000 1.005 115 Y CA -1.453 56.494 58.100 -0.254 0.000 1.025 115 Y CB 1.477 39.557 38.460 -0.633 0.000 1.275 115 Y HN 0.357 nan 8.280 nan 0.000 0.460 116 K N 2.238 122.802 120.400 0.274 0.000 2.401 116 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 116 K C -0.846 175.979 176.600 0.375 0.000 1.018 116 K CA -0.350 56.107 56.287 0.284 0.000 0.981 116 K CB 1.096 33.718 32.500 0.203 0.000 0.933 116 K HN 0.573 nan 8.250 nan 0.000 0.477 117 L N 5.578 127.026 121.223 0.374 0.000 2.257 117 L HA 0.307 4.646 4.340 -0.000 0.000 0.290 117 L C -2.360 174.594 176.870 0.140 0.000 1.044 117 L CA -1.872 53.179 54.840 0.351 0.000 0.810 117 L CB 0.915 43.182 42.059 0.347 0.000 1.193 117 L HN 0.374 nan 8.230 nan 0.000 0.425 118 P HA 0.061 nan 4.420 nan 0.000 0.267 118 P C 0.278 177.547 177.300 -0.052 0.000 1.200 118 P CA -0.119 62.979 63.100 -0.004 0.000 0.772 118 P CB 0.568 32.238 31.700 -0.050 0.000 0.855 119 E N 2.753 122.921 120.200 -0.053 0.000 2.171 119 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 119 E C 1.403 177.932 176.600 -0.118 0.000 0.997 119 E CA 1.517 57.865 56.400 -0.087 0.000 0.810 119 E CB -0.141 29.524 29.700 -0.060 0.000 0.738 119 E HN 0.626 nan 8.360 nan 0.000 0.467 120 K N 0.267 120.606 120.400 -0.102 0.000 2.486 120 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 120 K C 0.761 177.284 176.600 -0.128 0.000 1.033 120 K CA 0.212 56.435 56.287 -0.105 0.000 1.004 120 K CB 0.101 32.549 32.500 -0.086 0.000 0.798 120 K HN 0.003 nan 8.250 nan 0.000 0.495 121 L N 3.319 124.452 121.223 -0.151 0.000 2.309 121 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 121 L C -0.317 176.418 176.870 -0.224 0.000 1.036 121 L CA -1.170 53.568 54.840 -0.170 0.000 0.806 121 L CB 1.220 43.169 42.059 -0.183 0.000 1.220 121 L HN 0.219 nan 8.230 nan 0.000 0.429 122 D N 0.856 121.130 120.400 -0.209 0.000 2.411 122 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 122 D C 0.758 176.915 176.300 -0.238 0.000 1.201 122 D CA -0.276 53.546 54.000 -0.297 0.000 0.996 122 D CB 0.598 41.291 40.800 -0.179 0.000 1.101 122 D HN 0.255 nan 8.370 nan 0.000 0.504 123 F N -0.411 119.514 119.950 -0.042 0.000 2.186 123 F HA 0.005 4.532 4.527 -0.001 0.000 0.299 123 F C 2.229 178.039 175.800 0.016 0.000 1.090 123 F CA 0.909 58.899 58.000 -0.016 0.000 1.307 123 F CB -0.658 38.323 39.000 -0.032 0.000 1.019 123 F HN 0.271 nan 8.300 nan 0.000 0.489 124 K N 0.191 120.698 120.400 0.177 0.000 2.032 124 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 124 K C 2.029 178.672 176.600 0.072 0.000 1.048 124 K CA 1.831 58.187 56.287 0.115 0.000 0.927 124 K CB -0.476 32.070 32.500 0.077 0.000 0.712 124 K HN 0.384 nan 8.250 nan 0.000 0.441 125 Q N -0.128 119.684 119.800 0.019 0.000 2.119 125 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 125 Q C 2.354 178.314 176.000 -0.067 0.000 0.972 125 Q CA 1.322 57.107 55.803 -0.029 0.000 0.847 125 Q CB -0.277 28.411 28.738 -0.082 0.000 0.903 125 Q HN 0.500 nan 8.270 nan 0.000 0.433 126 G N 1.047 109.824 108.800 -0.039 0.000 2.469 126 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 126 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 126 G C 1.457 176.389 174.900 0.053 0.000 1.136 126 G CA 0.890 45.961 45.100 -0.049 0.000 0.759 126 G HN 0.432 nan 8.290 nan 0.000 0.562 127 A N 0.537 123.434 122.820 0.129 0.000 2.121 127 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 127 A C 2.475 180.149 177.584 0.150 0.000 1.154 127 A CA 1.817 53.950 52.037 0.160 0.000 0.679 127 A CB -0.285 18.803 19.000 0.145 0.000 0.795 127 A HN 0.770 nan 8.150 nan 0.000 0.458 128 A N -0.944 121.942 122.820 0.110 0.000 2.275 128 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 128 A C 1.710 179.435 177.584 0.235 0.000 1.201 128 A CA 0.358 52.488 52.037 0.155 0.000 0.843 128 A CB -0.284 18.802 19.000 0.144 0.000 0.873 128 A HN 0.463 nan 8.150 nan 0.000 0.492 129 I N -1.059 119.592 120.570 0.135 0.000 2.556 129 I HA 0.042 4.212 4.170 -0.000 0.000 0.251 129 I C 2.629 179.007 176.117 0.435 0.000 1.105 129 I CA 0.737 62.115 61.300 0.130 0.000 1.436 129 I CB -0.714 36.976 38.000 -0.517 0.000 1.139 129 I HN 0.314 nan 8.210 nan 0.000 0.438 130 G N 2.146 111.234 108.800 0.479 0.000 2.806 130 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 130 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.214 130 G C 1.580 176.773 174.900 0.488 0.000 1.331 130 G CA 1.068 46.502 45.100 0.557 0.000 0.807 130 G HN 0.249 nan 8.290 nan 0.000 0.644 131 I N 1.883 122.665 120.570 0.353 0.000 2.142 131 I HA -0.107 4.063 4.170 -0.000 0.000 0.240 131 I C -0.050 176.213 176.117 0.243 0.000 1.078 131 I CA 1.141 62.605 61.300 0.274 0.000 1.343 131 I CB -1.056 37.084 38.000 0.233 0.000 1.046 131 I HN 0.198 nan 8.210 nan 0.000 0.405 132 P HA -0.197 nan 4.420 nan 0.000 0.213 132 P C 1.432 178.762 177.300 0.050 0.000 1.170 132 P CA 1.830 64.985 63.100 0.091 0.000 0.902 132 P CB -0.109 31.624 31.700 0.055 0.000 0.789 133 Y N -2.755 117.636 120.300 0.152 0.000 2.286 133 Y HA -0.067 4.482 4.550 -0.001 0.000 0.293 133 Y C 2.245 178.179 175.900 0.057 0.000 1.124 133 Y CA 0.885 59.040 58.100 0.091 0.000 1.178 133 Y CB -1.034 37.438 38.460 0.021 0.000 1.010 133 Y HN -0.157 nan 8.280 nan 0.000 0.536 134 F N -0.304 119.763 119.950 0.196 0.000 2.134 134 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 134 F C 2.407 178.170 175.800 -0.061 0.000 1.097 134 F CA 1.852 59.901 58.000 0.082 0.000 1.264 134 F CB -1.041 38.052 39.000 0.155 0.000 1.001 134 F HN -0.079 nan 8.300 nan 0.000 0.479 135 T N -0.388 114.244 114.554 0.130 0.000 2.737 135 T HA -0.136 4.213 4.350 -0.000 0.000 0.265 135 T C 2.291 176.963 174.700 -0.046 0.000 1.038 135 T CA 1.303 63.404 62.100 0.002 0.000 1.144 135 T CB -0.651 68.224 68.868 0.011 0.000 0.866 135 T HN 0.276 nan 8.240 nan 0.000 0.434 136 A N 0.164 122.963 122.820 -0.036 0.000 1.933 136 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 136 A C 2.089 179.611 177.584 -0.103 0.000 1.175 136 A CA 1.404 53.395 52.037 -0.077 0.000 0.628 136 A CB -0.940 17.994 19.000 -0.109 0.000 0.814 136 A HN 0.598 nan 8.150 nan 0.000 0.444 137 Y N 0.043 120.218 120.300 -0.208 0.000 2.163 137 Y HA -0.166 4.383 4.550 -0.002 0.000 0.288 137 Y C 2.584 178.200 175.900 -0.474 0.000 1.136 137 Y CA 2.087 60.003 58.100 -0.306 0.000 1.147 137 Y CB -0.261 37.998 38.460 -0.335 0.000 0.987 137 Y HN 0.304 nan 8.280 nan 0.000 0.509 138 R N 0.219 120.440 120.500 -0.465 0.000 2.083 138 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 138 R C 2.360 178.551 176.300 -0.182 0.000 1.137 138 R CA 1.584 57.431 56.100 -0.423 0.000 0.951 138 R CB -0.663 29.472 30.300 -0.275 0.000 0.851 138 R HN 0.435 nan 8.270 nan 0.000 0.434 139 A N 0.760 123.486 122.820 -0.156 0.000 1.883 139 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 139 A C 2.192 179.677 177.584 -0.166 0.000 1.186 139 A CA 1.483 53.454 52.037 -0.110 0.000 0.624 139 A CB -0.511 18.436 19.000 -0.089 0.000 0.822 139 A HN 0.372 nan 8.150 nan 0.000 0.444 140 L N -1.671 119.393 121.223 -0.265 0.000 2.102 140 L HA -0.034 4.306 4.340 -0.000 0.000 0.202 140 L C 2.358 178.979 176.870 -0.415 0.000 1.076 140 L CA 0.736 55.371 54.840 -0.342 0.000 0.761 140 L CB -0.265 41.545 42.059 -0.414 0.000 0.921 140 L HN 0.288 nan 8.230 nan 0.000 0.444 141 I N -1.284 118.969 120.570 -0.528 0.000 2.339 141 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 141 I C 2.441 178.441 176.117 -0.195 0.000 1.096 141 I CA 1.322 62.334 61.300 -0.480 0.000 1.408 141 I CB -0.298 37.241 38.000 -0.768 0.000 1.092 141 I HN 0.175 nan 8.210 nan 0.000 0.423 142 H N -0.422 118.530 119.070 -0.197 0.000 2.306 142 H HA 0.040 4.596 4.556 0.000 0.000 0.307 142 H C 2.281 177.571 175.328 -0.064 0.000 1.061 142 H CA 1.952 57.967 56.048 -0.055 0.000 1.359 142 H CB 0.090 29.873 29.762 0.035 0.000 1.407 142 H HN 0.081 nan 8.280 nan 0.000 0.517 143 S N -0.073 115.590 115.700 -0.062 0.000 2.362 143 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 143 S C 2.222 176.742 174.600 -0.133 0.000 1.032 143 S CA 0.779 58.925 58.200 -0.089 0.000 0.973 143 S CB -0.312 62.895 63.200 0.012 0.000 0.849 143 S HN 0.615 nan 8.310 nan 0.000 0.465 144 A N -0.263 122.476 122.820 -0.136 0.000 2.072 144 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 144 A C 1.426 178.923 177.584 -0.145 0.000 1.156 144 A CA 0.531 52.488 52.037 -0.134 0.000 0.701 144 A CB -0.948 17.968 19.000 -0.141 0.000 0.816 144 A HN 0.729 nan 8.150 nan 0.000 0.458 145 C N -0.260 118.938 119.300 -0.170 0.000 4.300 145 C HA -0.123 4.337 4.460 -0.000 0.000 0.304 145 C C 0.729 175.629 174.990 -0.149 0.000 1.367 145 C CA -0.086 58.843 59.018 -0.148 0.000 2.032 145 C CB -3.290 24.384 27.740 -0.111 0.000 1.285 145 C HN 0.840 nan 8.230 nan 0.000 0.737 146 V N 2.671 122.447 119.914 -0.230 0.000 2.720 146 V HA 0.246 4.366 4.120 -0.000 0.000 0.307 146 V C 0.652 176.655 176.094 -0.152 0.000 1.071 146 V CA 1.081 63.235 62.300 -0.244 0.000 1.199 146 V CB 0.635 32.196 31.823 -0.436 0.000 0.900 146 V HN 0.635 nan 8.190 nan 0.000 0.494 147 K N 5.512 125.874 120.400 -0.063 0.000 2.259 147 K HA 0.754 5.074 4.320 -0.000 0.000 0.249 147 K C -0.189 176.458 176.600 0.078 0.000 0.942 147 K CA -0.319 55.987 56.287 0.032 0.000 0.816 147 K CB 1.822 34.334 32.500 0.019 0.000 1.155 147 K HN 0.881 nan 8.250 nan 0.000 0.428 148 A N 0.863 123.777 122.820 0.157 0.000 2.531 148 A HA 0.381 4.701 4.320 -0.000 0.000 0.236 148 A C 1.255 178.871 177.584 0.053 0.000 1.062 148 A CA 1.098 53.213 52.037 0.131 0.000 0.760 148 A CB -0.816 18.227 19.000 0.072 0.000 0.995 148 A HN 0.980 nan 8.150 nan 0.000 0.501 149 G N 1.097 109.921 108.800 0.040 0.000 2.205 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 149 G C 0.160 175.061 174.900 0.002 0.000 0.980 149 G CA 0.592 45.700 45.100 0.012 0.000 0.632 149 G HN 0.910 nan 8.290 nan 0.000 0.533 150 E N 0.933 121.135 120.200 0.003 0.000 2.392 150 E HA 0.455 4.805 4.350 -0.000 0.000 0.256 150 E C 0.806 177.402 176.600 -0.006 0.000 1.145 150 E CA 0.407 56.801 56.400 -0.010 0.000 0.929 150 E CB 0.641 30.327 29.700 -0.024 0.000 0.998 150 E HN 0.538 nan 8.360 nan 0.000 0.442 151 S N 0.318 116.014 115.700 -0.006 0.000 2.578 151 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 151 S C -0.514 174.088 174.600 0.003 0.000 1.195 151 S CA -0.896 57.310 58.200 0.009 0.000 1.050 151 S CB 1.707 64.917 63.200 0.017 0.000 1.012 151 S HN 0.276 nan 8.310 nan 0.000 0.511 152 V N 3.116 123.041 119.914 0.019 0.000 2.760 152 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 152 V C -1.514 174.593 176.094 0.021 0.000 1.077 152 V CA -1.025 61.277 62.300 0.003 0.000 0.910 152 V CB 1.890 33.701 31.823 -0.020 0.000 1.008 152 V HN 1.009 nan 8.190 nan 0.000 0.424 153 L N 7.302 128.526 121.223 0.001 0.000 2.287 153 L HA 0.671 5.011 4.340 -0.000 0.000 0.287 153 L C -0.650 176.227 176.870 0.012 0.000 1.022 153 L CA 0.090 54.927 54.840 -0.004 0.000 0.814 153 L CB 1.719 43.736 42.059 -0.070 0.000 1.217 153 L HN 0.487 nan 8.230 nan 0.000 0.420 154 V N 5.520 125.454 119.914 0.034 0.000 2.320 154 V HA 0.190 4.310 4.120 -0.000 0.000 0.265 154 V C 0.082 176.250 176.094 0.124 0.000 1.048 154 V CA -0.338 61.996 62.300 0.056 0.000 0.865 154 V CB 0.048 31.890 31.823 0.032 0.000 1.043 154 V HN 0.729 nan 8.190 nan 0.000 0.474 155 H N 4.283 123.384 119.070 0.052 0.000 2.969 155 H HA 0.488 5.044 4.556 -0.000 0.000 0.269 155 H C 0.950 176.311 175.328 0.054 0.000 1.223 155 H CA 0.399 56.494 56.048 0.079 0.000 1.400 155 H CB 0.238 30.035 29.762 0.059 0.000 1.500 155 H HN 0.981 nan 8.280 nan 0.000 0.486 156 G N 3.072 112.043 108.800 0.285 0.000 2.919 156 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.225 156 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.225 156 G C 0.530 175.505 174.900 0.126 0.000 1.117 156 G CA -0.018 45.183 45.100 0.169 0.000 1.033 156 G HN 0.727 nan 8.290 nan 0.000 0.532 157 A N 0.026 122.925 122.820 0.132 0.000 2.147 157 A HA 0.487 4.807 4.320 -0.000 0.000 0.211 157 A C 2.379 179.984 177.584 0.035 0.000 1.160 157 A CA 1.821 53.896 52.037 0.063 0.000 0.781 157 A CB -0.157 18.875 19.000 0.053 0.000 0.842 157 A HN 1.772 nan 8.150 nan 0.000 0.475 158 S N -0.718 115.012 115.700 0.049 0.000 2.558 158 S HA 0.315 4.785 4.470 -0.000 0.000 0.217 158 S C 1.148 175.765 174.600 0.027 0.000 0.975 158 S CA 0.342 58.558 58.200 0.027 0.000 0.912 158 S CB -0.274 62.938 63.200 0.020 0.000 0.776 158 S HN 0.553 nan 8.310 nan 0.000 0.526 159 G N 0.543 109.361 108.800 0.029 0.000 2.543 159 G HA2 0.517 4.477 3.960 -0.000 0.000 0.267 159 G HA3 0.517 4.477 3.960 -0.000 0.000 0.267 159 G C 0.939 175.839 174.900 0.001 0.000 1.406 159 G CA -0.338 44.773 45.100 0.019 0.000 1.048 159 G HN 0.277 nan 8.290 nan 0.000 0.548 160 G N -1.305 107.495 108.800 0.000 0.000 2.404 160 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 160 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 160 G C 1.607 176.456 174.900 -0.086 0.000 1.174 160 G CA 1.460 46.552 45.100 -0.012 0.000 0.780 160 G HN 0.427 nan 8.290 nan 0.000 0.537 161 V N 1.548 121.421 119.914 -0.067 0.000 2.453 161 V HA 0.009 4.129 4.120 -0.000 0.000 0.247 161 V C 3.125 179.147 176.094 -0.120 0.000 1.048 161 V CA 1.690 63.928 62.300 -0.104 0.000 1.049 161 V CB -1.013 30.782 31.823 -0.046 0.000 0.672 161 V HN 0.417 nan 8.190 nan 0.000 0.457 162 G N 0.284 109.046 108.800 -0.064 0.000 2.459 162 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 162 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 162 G C 1.587 176.449 174.900 -0.062 0.000 1.183 162 G CA 1.089 46.166 45.100 -0.039 0.000 0.776 162 G HN 0.456 nan 8.290 nan 0.000 0.552 163 L N 0.604 121.784 121.223 -0.072 0.000 2.093 163 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 163 L C 3.434 180.231 176.870 -0.121 0.000 1.085 163 L CA 0.813 55.620 54.840 -0.056 0.000 0.755 163 L CB -0.444 41.609 42.059 -0.010 0.000 0.904 163 L HN 0.329 nan 8.230 nan 0.000 0.435 164 A N 0.381 122.981 122.820 -0.368 0.000 1.865 164 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 164 A C 2.562 180.006 177.584 -0.234 0.000 1.191 164 A CA 1.962 53.562 52.037 -0.728 0.000 0.623 164 A CB -0.809 17.449 19.000 -1.237 0.000 0.826 164 A HN 0.397 nan 8.150 nan 0.000 0.444 165 A N -0.957 121.759 122.820 -0.173 0.000 1.908 165 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 165 A C 2.328 179.873 177.584 -0.064 0.000 1.181 165 A CA 1.828 53.806 52.037 -0.099 0.000 0.627 165 A CB -1.384 17.565 19.000 -0.085 0.000 0.818 165 A HN 0.643 nan 8.150 nan 0.000 0.445 166 C N -0.981 118.292 119.300 -0.045 0.000 2.429 166 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 166 C C 2.914 177.897 174.990 -0.011 0.000 1.262 166 C CA 1.230 60.233 59.018 -0.025 0.000 1.733 166 C CB -1.451 26.279 27.740 -0.016 0.000 2.010 166 C HN 0.681 nan 8.230 nan 0.000 0.483 167 Q N 0.237 120.069 119.800 0.054 0.000 2.083 167 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 167 Q C 2.128 178.090 176.000 -0.065 0.000 0.969 167 Q CA 1.281 57.169 55.803 0.143 0.000 0.838 167 Q CB -0.165 28.826 28.738 0.422 0.000 0.900 167 Q HN 0.682 nan 8.270 nan 0.000 0.436 168 I N 0.803 121.341 120.570 -0.054 0.000 2.179 168 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 168 I C 2.467 178.441 176.117 -0.239 0.000 1.088 168 I CA 1.037 62.170 61.300 -0.278 0.000 1.357 168 I CB -0.445 37.544 38.000 -0.018 0.000 1.051 168 I HN 0.153 nan 8.210 nan 0.000 0.409 169 A N 0.739 123.473 122.820 -0.144 0.000 1.883 169 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 169 A C 2.470 180.018 177.584 -0.059 0.000 1.186 169 A CA 1.589 53.570 52.037 -0.093 0.000 0.624 169 A CB -0.641 18.321 19.000 -0.064 0.000 0.822 169 A HN 0.284 nan 8.150 nan 0.000 0.444 170 R N 0.017 120.457 120.500 -0.100 0.000 2.091 170 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 170 R C 2.215 178.404 176.300 -0.186 0.000 1.136 170 R CA 1.797 57.837 56.100 -0.100 0.000 0.959 170 R CB -0.738 29.513 30.300 -0.082 0.000 0.856 170 R HN 0.463 nan 8.270 nan 0.000 0.437 171 A N -0.561 122.005 122.820 -0.424 0.000 2.015 171 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 171 A C 1.487 178.830 177.584 -0.402 0.000 1.163 171 A CA 0.905 52.541 52.037 -0.669 0.000 0.646 171 A CB -0.496 17.474 19.000 -1.716 0.000 0.806 171 A HN 0.423 nan 8.150 nan 0.000 0.448 172 Y N -0.114 120.001 120.300 -0.308 0.000 2.502 172 Y HA 0.309 4.859 4.550 -0.001 0.000 0.295 172 Y C 1.759 177.596 175.900 -0.105 0.000 1.193 172 Y CA 0.007 58.004 58.100 -0.172 0.000 1.295 172 Y CB -0.409 37.954 38.460 -0.161 0.000 1.059 172 Y HN 0.422 nan 8.280 nan 0.000 0.514 173 G N 1.018 109.819 108.800 0.002 0.000 2.305 173 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 173 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 173 G C 0.162 175.101 174.900 0.065 0.000 1.036 173 G CA 0.136 45.253 45.100 0.030 0.000 0.887 173 G HN 0.309 nan 8.290 nan 0.000 0.505 174 L N -1.110 120.161 121.223 0.081 0.000 2.464 174 L HA 0.405 4.745 4.340 -0.000 0.000 0.264 174 L C 0.954 177.895 176.870 0.119 0.000 1.199 174 L CA -0.658 54.224 54.840 0.070 0.000 0.818 174 L CB 0.584 42.666 42.059 0.039 0.000 1.102 174 L HN 0.128 nan 8.230 nan 0.000 0.473 175 K N 2.326 122.755 120.400 0.049 0.000 2.285 175 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 175 K C -1.008 175.688 176.600 0.160 0.000 1.072 175 K CA 0.204 56.488 56.287 -0.005 0.000 0.913 175 K CB 0.222 32.674 32.500 -0.079 0.000 1.067 175 K HN 0.378 nan 8.250 nan 0.000 0.479 176 I N 6.141 126.965 120.570 0.424 0.000 2.389 176 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 176 I C -1.046 175.197 176.117 0.209 0.000 0.999 176 I CA -1.039 60.408 61.300 0.245 0.000 1.129 176 I CB 1.198 39.277 38.000 0.131 0.000 1.288 176 I HN 0.371 nan 8.210 nan 0.000 0.444 177 L N 5.619 126.927 121.223 0.141 0.000 2.334 177 L HA 0.919 5.259 4.340 -0.000 0.000 0.273 177 L C 0.434 177.366 176.870 0.104 0.000 1.013 177 L CA -0.222 54.703 54.840 0.142 0.000 0.816 177 L CB 1.733 43.908 42.059 0.192 0.000 1.278 177 L HN 0.649 nan 8.230 nan 0.000 0.431 178 G N -0.634 108.237 108.800 0.119 0.000 2.672 178 G HA2 0.723 4.683 3.960 -0.000 0.000 0.292 178 G HA3 0.723 4.683 3.960 -0.000 0.000 0.292 178 G C -1.329 173.658 174.900 0.145 0.000 1.375 178 G CA -0.358 44.798 45.100 0.094 0.000 0.890 178 G HN 0.631 nan 8.290 nan 0.000 0.476 179 T N -2.443 112.196 114.554 0.142 0.000 2.900 179 T HA 0.887 5.237 4.350 -0.000 0.000 0.295 179 T C -0.262 174.446 174.700 0.013 0.000 1.044 179 T CA -0.054 62.122 62.100 0.128 0.000 0.995 179 T CB 1.984 71.038 68.868 0.310 0.000 1.072 179 T HN 1.939 nan 8.240 nan 0.000 0.473 180 A N 0.624 123.261 122.820 -0.306 0.000 2.583 180 A HA 0.895 5.215 4.320 -0.000 0.000 0.289 180 A C 0.735 177.766 177.584 -0.921 0.000 1.151 180 A CA -0.487 51.277 52.037 -0.456 0.000 0.695 180 A CB 0.921 19.812 19.000 -0.181 0.000 1.290 180 A HN 1.356 nan 8.150 nan 0.000 0.419 181 G N -0.865 107.576 108.800 -0.598 0.000 3.020 181 G HA2 0.429 4.388 3.960 -0.000 0.000 0.217 181 G HA3 0.429 4.388 3.960 -0.000 0.000 0.217 181 G C 0.476 175.277 174.900 -0.166 0.000 1.144 181 G CA 1.141 46.021 45.100 -0.368 0.000 0.760 181 G HN 1.448 nan 8.290 nan 0.000 0.548 182 T N -3.270 111.200 114.554 -0.141 0.000 2.883 182 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 182 T C 0.714 175.363 174.700 -0.085 0.000 1.117 182 T CA -0.245 61.806 62.100 -0.082 0.000 1.006 182 T CB 2.579 71.422 68.868 -0.042 0.000 1.191 182 T HN -0.109 nan 8.240 nan 0.000 0.508 183 E N 0.623 120.786 120.200 -0.062 0.000 2.038 183 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 183 E C 1.808 178.375 176.600 -0.054 0.000 1.000 183 E CA 1.868 58.233 56.400 -0.058 0.000 0.803 183 E CB -0.314 29.360 29.700 -0.042 0.000 0.750 183 E HN 0.662 nan 8.360 nan 0.000 0.448 184 E N -0.201 119.974 120.200 -0.041 0.000 2.118 184 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 184 E C 2.109 178.687 176.600 -0.037 0.000 0.992 184 E CA 1.160 57.540 56.400 -0.034 0.000 0.804 184 E CB -0.757 28.930 29.700 -0.022 0.000 0.741 184 E HN 0.468 nan 8.360 nan 0.000 0.458 185 G N 1.271 110.044 108.800 -0.044 0.000 2.421 185 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 185 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 185 G C 1.567 176.428 174.900 -0.065 0.000 1.171 185 G CA 0.694 45.765 45.100 -0.048 0.000 0.775 185 G HN 0.266 nan 8.290 nan 0.000 0.543 186 Q N 0.099 119.845 119.800 -0.089 0.000 2.084 186 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 186 Q C 2.625 178.574 176.000 -0.085 0.000 0.978 186 Q CA 1.315 57.056 55.803 -0.102 0.000 0.844 186 Q CB -0.128 28.536 28.738 -0.124 0.000 0.898 186 Q HN 0.429 nan 8.270 nan 0.000 0.426 187 K N 0.192 120.551 120.400 -0.069 0.000 2.057 187 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 187 K C 1.991 178.564 176.600 -0.046 0.000 1.050 187 K CA 0.897 57.149 56.287 -0.058 0.000 0.935 187 K CB -0.139 32.333 32.500 -0.047 0.000 0.715 187 K HN 0.099 nan 8.250 nan 0.000 0.439 188 I N 0.878 121.426 120.570 -0.036 0.000 2.361 188 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 188 I C 1.881 177.983 176.117 -0.025 0.000 1.133 188 I CA 1.066 62.352 61.300 -0.023 0.000 1.413 188 I CB 0.037 38.031 38.000 -0.010 0.000 1.073 188 I HN -0.123 nan 8.210 nan 0.000 0.424 189 V N 0.241 120.133 119.914 -0.036 0.000 2.307 189 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 189 V C 2.449 178.510 176.094 -0.055 0.000 1.045 189 V CA 1.872 64.150 62.300 -0.037 0.000 1.024 189 V CB -0.579 31.222 31.823 -0.037 0.000 0.651 189 V HN 0.356 nan 8.190 nan 0.000 0.449 190 L N -0.322 120.857 121.223 -0.072 0.000 2.042 190 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 190 L C 2.648 179.475 176.870 -0.072 0.000 1.076 190 L CA 2.132 56.920 54.840 -0.087 0.000 0.749 190 L CB -0.620 41.385 42.059 -0.091 0.000 0.893 190 L HN 0.403 nan 8.230 nan 0.000 0.432 191 Q N 0.025 119.795 119.800 -0.050 0.000 2.226 191 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 191 Q C 1.109 177.095 176.000 -0.023 0.000 0.975 191 Q CA 1.142 56.925 55.803 -0.033 0.000 0.866 191 Q CB 0.180 28.906 28.738 -0.021 0.000 0.915 191 Q HN 0.507 nan 8.270 nan 0.000 0.440 192 N N -1.442 117.245 118.700 -0.021 0.000 2.273 192 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 192 N C 0.099 175.596 175.510 -0.022 0.000 1.134 192 N CA 0.746 53.797 53.050 0.001 0.000 0.856 192 N CB 1.611 40.114 38.487 0.026 0.000 1.068 192 N HN 0.392 nan 8.380 nan 0.000 0.510 193 G N 0.141 108.897 108.800 -0.074 0.000 2.336 193 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.194 193 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.194 193 G C 0.224 174.980 174.900 -0.239 0.000 0.999 193 G CA -0.104 44.914 45.100 -0.138 0.000 0.669 193 G HN 0.455 nan 8.290 nan 0.000 0.482 194 A N 0.298 123.023 122.820 -0.158 0.000 2.520 194 A HA 0.557 4.877 4.320 -0.000 0.000 0.245 194 A C 0.984 178.436 177.584 -0.221 0.000 1.072 194 A CA 1.164 53.116 52.037 -0.142 0.000 0.761 194 A CB -0.021 18.936 19.000 -0.070 0.000 1.004 194 A HN 0.563 nan 8.150 nan 0.000 0.499 195 H N 0.560 119.618 119.070 -0.019 0.000 2.395 195 H HA 0.125 4.680 4.556 -0.000 0.000 0.299 195 H C 0.519 175.796 175.328 -0.085 0.000 1.070 195 H CA 1.851 57.891 56.048 -0.013 0.000 1.356 195 H CB 0.321 30.115 29.762 0.053 0.000 1.401 195 H HN 0.718 nan 8.280 nan 0.000 0.524 196 E N -0.277 119.887 120.200 -0.059 0.000 2.383 196 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 196 E C -1.710 174.660 176.600 -0.383 0.000 0.918 196 E CA -0.887 55.309 56.400 -0.340 0.000 0.764 196 E CB 2.216 31.498 29.700 -0.698 0.000 1.252 196 E HN -0.064 nan 8.360 nan 0.000 0.449 197 V N 3.965 123.526 119.914 -0.589 0.000 2.914 197 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 197 V C -1.432 174.179 176.094 -0.805 0.000 1.084 197 V CA -0.470 61.566 62.300 -0.441 0.000 0.963 197 V CB 1.117 32.800 31.823 -0.233 0.000 1.025 197 V HN 0.655 nan 8.190 nan 0.000 0.432 198 F N 2.820 122.712 119.950 -0.097 0.000 2.613 198 F HA 0.533 5.060 4.527 -0.000 0.000 0.314 198 F C 0.016 175.710 175.800 -0.177 0.000 1.075 198 F CA -0.859 57.100 58.000 -0.069 0.000 0.945 198 F CB 1.671 40.709 39.000 0.064 0.000 1.310 198 F HN 0.422 nan 8.300 nan 0.000 0.467 199 N N 1.012 119.696 118.700 -0.026 0.000 2.485 199 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 199 N C 0.629 175.830 175.510 -0.515 0.000 0.987 199 N CA -0.275 52.627 53.050 -0.247 0.000 0.940 199 N CB 0.183 38.592 38.487 -0.130 0.000 1.122 199 N HN 0.778 nan 8.380 nan 0.000 0.509 200 H N 2.011 120.712 119.070 -0.615 0.000 2.563 200 H HA 0.134 4.690 4.556 -0.000 0.000 0.272 200 H C 0.443 175.488 175.328 -0.471 0.000 1.005 200 H CA 0.185 55.583 56.048 -1.083 0.000 1.171 200 H CB 0.510 29.956 29.762 -0.527 0.000 1.351 200 H HN 0.400 nan 8.280 nan 0.000 0.602 201 R N 0.835 121.273 120.500 -0.103 0.000 2.276 201 R HA 0.093 4.433 4.340 -0.000 0.000 0.196 201 R C 0.158 176.486 176.300 0.046 0.000 0.961 201 R CA -0.021 56.094 56.100 0.025 0.000 1.024 201 R CB 0.414 30.724 30.300 0.017 0.000 0.940 201 R HN 0.435 nan 8.270 nan 0.000 0.480 202 E N 1.297 121.518 120.200 0.034 0.000 2.338 202 E HA 0.094 4.443 4.350 -0.000 0.000 0.272 202 E C -0.545 176.195 176.600 0.233 0.000 1.029 202 E CA -0.329 56.146 56.400 0.125 0.000 0.872 202 E CB 1.465 31.248 29.700 0.137 0.000 1.015 202 E HN -0.149 nan 8.360 nan 0.000 0.417 203 V N 4.403 124.413 119.914 0.159 0.000 2.529 203 V HA -0.073 4.047 4.120 -0.000 0.000 0.292 203 V C 0.423 176.603 176.094 0.143 0.000 1.028 203 V CA 0.314 62.701 62.300 0.143 0.000 1.074 203 V CB -0.052 31.824 31.823 0.087 0.000 0.958 203 V HN 0.914 nan 8.190 nan 0.000 0.481 204 N N 1.666 120.433 118.700 0.110 0.000 2.776 204 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 204 N C 0.533 176.076 175.510 0.055 0.000 1.111 204 N CA 1.055 54.126 53.050 0.035 0.000 0.711 204 N CB -1.450 37.055 38.487 0.030 0.000 1.065 204 N HN 0.996 nan 8.380 nan 0.000 0.556 205 Y N -1.701 118.628 120.300 0.048 0.000 2.352 205 Y HA 0.064 4.613 4.550 -0.001 0.000 0.292 205 Y C 1.805 177.676 175.900 -0.048 0.000 1.136 205 Y CA 0.564 58.696 58.100 0.053 0.000 1.227 205 Y CB -0.080 38.443 38.460 0.106 0.000 0.991 205 Y HN 0.169 nan 8.280 nan 0.000 0.545 206 I N 1.667 121.747 120.570 -0.817 0.000 2.286 206 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 206 I C 1.653 177.579 176.117 -0.319 0.000 1.115 206 I CA 1.554 62.467 61.300 -0.645 0.000 1.392 206 I CB -1.038 36.635 38.000 -0.545 0.000 1.065 206 I HN 0.355 nan 8.210 nan 0.000 0.418 207 D N 1.189 121.472 120.400 -0.194 0.000 2.149 207 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 207 D C 2.143 178.410 176.300 -0.055 0.000 0.990 207 D CA 1.136 55.079 54.000 -0.095 0.000 0.839 207 D CB -0.123 40.651 40.800 -0.043 0.000 0.948 207 D HN 0.403 nan 8.370 nan 0.000 0.460 208 K N 0.340 120.726 120.400 -0.024 0.000 2.057 208 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 208 K C 2.370 178.952 176.600 -0.030 0.000 1.049 208 K CA 0.631 56.969 56.287 0.086 0.000 0.931 208 K CB -0.020 32.644 32.500 0.273 0.000 0.714 208 K HN 0.199 nan 8.250 nan 0.000 0.440 209 I N 1.392 121.700 120.570 -0.437 0.000 2.179 209 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 209 I C 2.250 178.263 176.117 -0.173 0.000 1.088 209 I CA 1.370 62.292 61.300 -0.630 0.000 1.357 209 I CB -0.313 37.225 38.000 -0.770 0.000 1.051 209 I HN 0.136 nan 8.210 nan 0.000 0.409 210 K N 0.723 121.034 120.400 -0.148 0.000 2.020 210 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 210 K C 2.429 179.024 176.600 -0.008 0.000 1.050 210 K CA 2.085 58.330 56.287 -0.070 0.000 0.929 210 K CB -0.303 32.151 32.500 -0.077 0.000 0.714 210 K HN 0.048 nan 8.250 nan 0.000 0.443 211 K N 0.377 120.791 120.400 0.023 0.000 2.063 211 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 211 K C 2.030 178.686 176.600 0.093 0.000 1.048 211 K CA 1.620 57.941 56.287 0.056 0.000 0.928 211 K CB -0.657 31.892 32.500 0.081 0.000 0.713 211 K HN 0.430 nan 8.250 nan 0.000 0.442 212 Y N 0.658 120.982 120.300 0.041 0.000 2.200 212 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 212 Y C 2.085 178.011 175.900 0.043 0.000 1.137 212 Y CA 1.993 60.147 58.100 0.091 0.000 1.163 212 Y CB -0.020 38.586 38.460 0.243 0.000 0.988 212 Y HN 0.091 nan 8.280 nan 0.000 0.518 213 V N -1.944 118.018 119.914 0.081 0.000 3.052 213 V HA 0.334 4.454 4.120 -0.000 0.000 0.254 213 V C 1.416 177.474 176.094 -0.061 0.000 1.100 213 V CA 0.579 62.874 62.300 -0.008 0.000 1.112 213 V CB -1.147 30.708 31.823 0.053 0.000 0.738 213 V HN 0.651 nan 8.190 nan 0.000 0.469 214 G N 0.981 109.753 108.800 -0.046 0.000 2.598 214 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.269 214 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.269 214 G C 0.589 175.468 174.900 -0.034 0.000 1.289 214 G CA 0.593 45.667 45.100 -0.043 0.000 0.926 214 G HN 0.388 nan 8.290 nan 0.000 0.567 215 E N 0.663 120.844 120.200 -0.032 0.000 2.118 215 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 215 E C 2.858 179.447 176.600 -0.018 0.000 0.992 215 E CA 2.245 58.631 56.400 -0.023 0.000 0.804 215 E CB -0.412 29.275 29.700 -0.021 0.000 0.741 215 E HN 0.714 nan 8.360 nan 0.000 0.458 216 K N -0.019 120.367 120.400 -0.023 0.000 2.209 216 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 216 K C 1.383 177.977 176.600 -0.010 0.000 1.048 216 K CA 0.999 57.277 56.287 -0.015 0.000 0.940 216 K CB -1.518 30.968 32.500 -0.023 0.000 0.729 216 K HN 0.384 nan 8.250 nan 0.000 0.451 217 G N 0.463 109.253 108.800 -0.017 0.000 2.598 217 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 217 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 217 G C -0.296 174.598 174.900 -0.010 0.000 1.302 217 G CA -0.051 45.039 45.100 -0.017 0.000 0.903 217 G HN 0.664 nan 8.290 nan 0.000 0.575 218 I N 1.055 121.616 120.570 -0.014 0.000 2.499 218 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 218 I C 0.300 176.407 176.117 -0.016 0.000 1.048 218 I CA -0.852 60.442 61.300 -0.010 0.000 1.062 218 I CB 1.986 39.975 38.000 -0.019 0.000 1.238 218 I HN 0.537 nan 8.210 nan 0.000 0.426 219 D N 5.202 125.594 120.400 -0.015 0.000 2.123 219 D HA 0.095 4.735 4.640 -0.000 0.000 0.200 219 D C 0.429 176.709 176.300 -0.033 0.000 0.976 219 D CA 1.780 55.767 54.000 -0.022 0.000 0.831 219 D CB 0.516 41.303 40.800 -0.022 0.000 0.974 219 D HN 0.327 nan 8.370 nan 0.000 0.469 220 I N 0.681 121.231 120.570 -0.034 0.000 2.533 220 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 220 I C -0.703 175.396 176.117 -0.030 0.000 1.056 220 I CA -0.554 60.721 61.300 -0.043 0.000 1.057 220 I CB 2.859 40.820 38.000 -0.064 0.000 1.240 220 I HN -0.306 nan 8.210 nan 0.000 0.423 221 I N 6.318 126.874 120.570 -0.023 0.000 2.389 221 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 221 I C -0.590 175.529 176.117 0.004 0.000 0.999 221 I CA -0.718 60.582 61.300 -0.001 0.000 1.129 221 I CB 1.643 39.655 38.000 0.019 0.000 1.288 221 I HN 0.291 nan 8.210 nan 0.000 0.444 222 I N 5.523 126.099 120.570 0.011 0.000 2.291 222 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 222 I C 0.243 176.391 176.117 0.051 0.000 1.064 222 I CA -0.335 60.969 61.300 0.008 0.000 1.269 222 I CB 0.531 38.521 38.000 -0.016 0.000 1.418 222 I HN 0.557 nan 8.210 nan 0.000 0.485 223 E N 6.661 126.885 120.200 0.040 0.000 2.081 223 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 223 E C 0.551 177.156 176.600 0.007 0.000 0.986 223 E CA -0.346 56.080 56.400 0.044 0.000 0.796 223 E CB 0.884 30.601 29.700 0.027 0.000 1.085 223 E HN 0.314 nan 8.360 nan 0.000 0.398 224 M N 3.581 123.180 119.600 -0.003 0.000 2.506 224 M HA 0.119 4.599 4.480 -0.000 0.000 0.260 224 M C 0.137 176.405 176.300 -0.053 0.000 1.104 224 M CA 0.369 55.657 55.300 -0.021 0.000 1.112 224 M CB -0.370 32.221 32.600 -0.015 0.000 1.401 224 M HN 0.390 nan 8.290 nan 0.000 0.473 225 L N 0.151 121.311 121.223 -0.105 0.000 2.511 225 L HA 0.507 4.847 4.340 -0.000 0.000 0.252 225 L C 0.946 177.743 176.870 -0.121 0.000 1.542 225 L CA -0.112 54.656 54.840 -0.121 0.000 0.822 225 L CB 0.240 42.195 42.059 -0.173 0.000 1.050 225 L HN 0.075 nan 8.230 nan 0.000 0.516 226 A N 1.232 124.007 122.820 -0.075 0.000 2.015 226 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 226 A C 1.839 179.390 177.584 -0.056 0.000 1.163 226 A CA 1.588 53.590 52.037 -0.059 0.000 0.646 226 A CB -0.510 18.471 19.000 -0.032 0.000 0.806 226 A HN 0.798 nan 8.150 nan 0.000 0.448 227 N N 0.278 118.945 118.700 -0.056 0.000 2.381 227 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 227 N C 1.323 176.803 175.510 -0.050 0.000 1.025 227 N CA 1.751 54.773 53.050 -0.048 0.000 0.888 227 N CB -0.427 38.032 38.487 -0.046 0.000 0.965 227 N HN 0.312 nan 8.380 nan 0.000 0.438 228 V N 0.958 120.830 119.914 -0.070 0.000 2.672 228 V HA 0.051 4.171 4.120 -0.000 0.000 0.242 228 V C 1.345 177.400 176.094 -0.065 0.000 1.059 228 V CA 0.992 63.253 62.300 -0.066 0.000 1.081 228 V CB -0.277 31.494 31.823 -0.087 0.000 0.752 228 V HN 0.267 nan 8.190 nan 0.000 0.472 229 N N -0.218 118.420 118.700 -0.104 0.000 2.220 229 N HA 0.107 4.847 4.740 -0.000 0.000 0.195 229 N C 1.432 176.929 175.510 -0.022 0.000 1.123 229 N CA 0.077 53.076 53.050 -0.085 0.000 0.874 229 N CB 0.588 38.903 38.487 -0.287 0.000 0.995 229 N HN 0.274 nan 8.380 nan 0.000 0.498 230 L N 0.986 122.191 121.223 -0.029 0.000 2.042 230 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 230 L C 2.279 179.145 176.870 -0.008 0.000 1.076 230 L CA 1.546 56.378 54.840 -0.012 0.000 0.749 230 L CB -0.872 41.176 42.059 -0.019 0.000 0.893 230 L HN 0.033 nan 8.230 nan 0.000 0.432 231 S N -1.158 114.534 115.700 -0.014 0.000 2.355 231 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 231 S C 2.071 176.660 174.600 -0.018 0.000 1.031 231 S CA 1.039 59.229 58.200 -0.017 0.000 0.993 231 S CB -0.200 62.988 63.200 -0.019 0.000 0.859 231 S HN 0.403 nan 8.310 nan 0.000 0.453 232 K N 1.421 121.812 120.400 -0.015 0.000 2.103 232 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 232 K C 1.726 178.317 176.600 -0.015 0.000 1.048 232 K CA 1.318 57.589 56.287 -0.026 0.000 0.930 232 K CB -0.942 31.541 32.500 -0.029 0.000 0.716 232 K HN 0.437 nan 8.250 nan 0.000 0.444 233 D N 1.103 121.518 120.400 0.025 0.000 2.116 233 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 233 D C 2.069 178.362 176.300 -0.011 0.000 0.998 233 D CA 0.882 54.899 54.000 0.028 0.000 0.836 233 D CB -0.256 40.578 40.800 0.056 0.000 0.951 233 D HN 0.138 nan 8.370 nan 0.000 0.449 234 L N 0.960 122.172 121.223 -0.018 0.000 2.131 234 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 234 L C 2.506 179.354 176.870 -0.037 0.000 1.092 234 L CA 1.316 56.138 54.840 -0.030 0.000 0.759 234 L CB -0.607 41.434 42.059 -0.030 0.000 0.903 234 L HN 0.080 nan 8.230 nan 0.000 0.435 235 S N -0.225 115.452 115.700 -0.039 0.000 2.447 235 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 235 S C 1.779 176.348 174.600 -0.050 0.000 1.006 235 S CA 0.715 58.888 58.200 -0.045 0.000 0.957 235 S CB -0.325 62.845 63.200 -0.051 0.000 0.773 235 S HN 0.433 nan 8.310 nan 0.000 0.507 236 L N 0.328 121.518 121.223 -0.055 0.000 2.477 236 L HA 0.379 4.719 4.340 -0.000 0.000 0.220 236 L C 0.611 177.454 176.870 -0.046 0.000 1.106 236 L CA -0.066 54.737 54.840 -0.062 0.000 0.851 236 L CB -0.177 41.831 42.059 -0.085 0.000 0.994 236 L HN 0.247 nan 8.230 nan 0.000 0.462 237 L N 0.496 121.694 121.223 -0.041 0.000 2.426 237 L HA 0.087 4.427 4.340 -0.000 0.000 0.271 237 L C 1.020 177.872 176.870 -0.030 0.000 1.169 237 L CA -0.207 54.611 54.840 -0.038 0.000 0.836 237 L CB 0.981 43.013 42.059 -0.046 0.000 1.112 237 L HN 0.208 nan 8.230 nan 0.000 0.465 238 S N 0.919 116.607 115.700 -0.019 0.000 2.617 238 S HA 0.068 4.538 4.470 -0.000 0.000 0.259 238 S C -0.112 174.493 174.600 0.009 0.000 1.301 238 S CA -0.588 57.616 58.200 0.006 0.000 0.984 238 S CB 0.399 63.607 63.200 0.013 0.000 0.954 238 S HN 0.615 nan 8.310 nan 0.000 0.572 239 H N -0.226 118.829 119.070 -0.024 0.000 2.964 239 H HA 0.395 4.951 4.556 -0.000 0.000 0.328 239 H C 1.642 176.955 175.328 -0.024 0.000 1.030 239 H CA 1.518 57.553 56.048 -0.023 0.000 1.445 239 H CB -0.199 29.551 29.762 -0.021 0.000 1.449 239 H HN 1.130 nan 8.280 nan 0.000 0.581 240 G N 3.007 111.694 108.800 -0.188 0.000 2.168 240 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 240 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 240 G C 0.696 175.565 174.900 -0.052 0.000 0.977 240 G CA 0.307 45.374 45.100 -0.054 0.000 0.659 240 G HN 1.019 nan 8.290 nan 0.000 0.533 241 G N -0.106 108.655 108.800 -0.066 0.000 2.594 241 G HA2 0.564 4.524 3.960 -0.000 0.000 0.243 241 G HA3 0.564 4.524 3.960 -0.000 0.000 0.243 241 G C 0.274 175.139 174.900 -0.057 0.000 1.229 241 G CA 0.288 45.357 45.100 -0.051 0.000 0.843 241 G HN 1.052 nan 8.290 nan 0.000 0.578 242 R N 0.119 120.589 120.500 -0.049 0.000 2.564 242 R HA 0.523 4.863 4.340 -0.000 0.000 0.284 242 R C -1.917 174.360 176.300 -0.039 0.000 1.031 242 R CA -0.960 55.111 56.100 -0.048 0.000 0.904 242 R CB 1.176 31.444 30.300 -0.054 0.000 1.199 242 R HN 0.521 nan 8.270 nan 0.000 0.443 243 V N 4.535 124.430 119.914 -0.031 0.000 2.398 243 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 243 V C -0.483 175.600 176.094 -0.019 0.000 1.026 243 V CA -0.986 61.303 62.300 -0.018 0.000 0.868 243 V CB 1.226 33.046 31.823 -0.005 0.000 0.982 243 V HN 0.651 nan 8.190 nan 0.000 0.443 244 I N 7.792 128.352 120.570 -0.017 0.000 2.304 244 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 244 I C 0.228 176.343 176.117 -0.005 0.000 1.018 244 I CA -0.472 60.818 61.300 -0.016 0.000 1.260 244 I CB 1.336 39.319 38.000 -0.030 0.000 1.390 244 I HN 0.285 nan 8.210 nan 0.000 0.475 245 V N 8.022 127.936 119.914 -0.000 0.000 2.352 245 V HA 0.062 4.182 4.120 -0.000 0.000 0.253 245 V C 1.196 177.298 176.094 0.012 0.000 1.083 245 V CA 0.011 62.314 62.300 0.004 0.000 0.993 245 V CB 0.924 32.750 31.823 0.004 0.000 1.111 245 V HN 0.637 nan 8.190 nan 0.000 0.490 246 V N 3.907 123.828 119.914 0.011 0.000 2.492 246 V HA 0.318 4.438 4.120 -0.000 0.000 0.241 246 V C 1.268 177.384 176.094 0.036 0.000 1.041 246 V CA 1.349 63.661 62.300 0.019 0.000 1.057 246 V CB 0.040 31.867 31.823 0.008 0.000 0.711 246 V HN 0.823 nan 8.190 nan 0.000 0.468 247 G N -1.133 107.681 108.800 0.023 0.000 2.563 247 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 247 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 247 G C -1.263 173.637 174.900 0.002 0.000 1.301 247 G CA -0.238 44.881 45.100 0.032 0.000 0.965 247 G HN 0.111 nan 8.290 nan 0.000 0.480 248 S N -0.282 115.414 115.700 -0.005 0.000 2.570 248 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 248 S C -0.391 174.168 174.600 -0.069 0.000 1.143 248 S CA -0.695 57.485 58.200 -0.035 0.000 0.921 248 S CB 0.985 64.169 63.200 -0.025 0.000 1.108 248 S HN 0.631 nan 8.310 nan 0.000 0.456 249 R N 2.520 122.974 120.500 -0.076 0.000 2.698 249 R HA 0.487 4.827 4.340 -0.000 0.000 0.422 249 R C 0.434 176.689 176.300 -0.074 0.000 1.073 249 R CA -0.081 55.957 56.100 -0.103 0.000 1.054 249 R CB 1.105 31.348 30.300 -0.095 0.000 1.373 249 R HN 0.760 nan 8.270 nan 0.000 0.593 250 G N -0.056 108.707 108.800 -0.060 0.000 2.323 250 G HA2 0.050 4.010 3.960 -0.000 0.000 0.291 250 G HA3 0.050 4.010 3.960 -0.000 0.000 0.291 250 G C -0.867 174.012 174.900 -0.036 0.000 1.278 250 G CA -0.531 44.542 45.100 -0.044 0.000 0.860 250 G HN 0.028 nan 8.290 nan 0.000 0.504 251 T N -1.909 112.627 114.554 -0.029 0.000 2.944 251 T HA 0.812 5.161 4.350 -0.000 0.000 0.284 251 T C -0.283 174.404 174.700 -0.023 0.000 1.010 251 T CA -0.598 61.487 62.100 -0.024 0.000 1.025 251 T CB 2.026 70.882 68.868 -0.020 0.000 1.079 251 T HN 1.422 nan 8.240 nan 0.000 0.516 252 I N -0.059 120.498 120.570 -0.021 0.000 2.722 252 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 252 I C -0.937 175.169 176.117 -0.017 0.000 1.267 252 I CA -0.733 60.555 61.300 -0.020 0.000 1.036 252 I CB 2.218 40.204 38.000 -0.024 0.000 1.281 252 I HN 0.936 nan 8.210 nan 0.000 0.423 253 E N 7.588 127.779 120.200 -0.015 0.000 2.259 253 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 253 E C -1.165 175.426 176.600 -0.015 0.000 1.037 253 E CA -0.453 55.938 56.400 -0.014 0.000 0.854 253 E CB 0.979 30.672 29.700 -0.012 0.000 1.051 253 E HN 0.521 nan 8.360 nan 0.000 0.409 254 I N 1.199 121.759 120.570 -0.015 0.000 2.934 254 I HA 0.508 4.678 4.170 -0.000 0.000 0.306 254 I C -0.906 175.201 176.117 -0.016 0.000 1.110 254 I CA -1.195 60.095 61.300 -0.017 0.000 1.019 254 I CB 2.135 40.124 38.000 -0.018 0.000 1.227 254 I HN 0.270 nan 8.210 nan 0.000 0.434 255 N N 4.116 122.805 118.700 -0.018 0.000 2.501 255 N HA 0.435 5.175 4.740 -0.000 0.000 0.245 255 N C -2.104 173.394 175.510 -0.019 0.000 0.974 255 N CA -2.298 50.741 53.050 -0.017 0.000 0.941 255 N CB 1.526 40.003 38.487 -0.017 0.000 1.122 255 N HN 0.428 nan 8.380 nan 0.000 0.507 256 P HA -0.066 nan 4.420 nan 0.000 0.222 256 P C 1.201 178.487 177.300 -0.023 0.000 1.147 256 P CA 0.733 63.821 63.100 -0.020 0.000 0.790 256 P CB 0.345 32.035 31.700 -0.018 0.000 0.780 257 R N 0.331 120.819 120.500 -0.020 0.000 2.159 257 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 257 R C 1.227 177.512 176.300 -0.026 0.000 1.131 257 R CA 1.468 57.556 56.100 -0.020 0.000 0.982 257 R CB -0.586 29.704 30.300 -0.016 0.000 0.868 257 R HN 0.096 nan 8.270 nan 0.000 0.453 258 D N -0.582 119.801 120.400 -0.027 0.000 2.265 258 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 258 D C 1.746 178.020 176.300 -0.044 0.000 0.977 258 D CA 1.890 55.871 54.000 -0.033 0.000 0.871 258 D CB -0.178 40.603 40.800 -0.031 0.000 0.925 258 D HN 0.479 nan 8.370 nan 0.000 0.485 259 T N -2.650 111.877 114.554 -0.046 0.000 3.043 259 T HA 0.051 4.400 4.350 -0.000 0.000 0.263 259 T C 2.045 176.701 174.700 -0.073 0.000 1.094 259 T CA 0.214 62.278 62.100 -0.061 0.000 1.127 259 T CB -0.046 68.791 68.868 -0.051 0.000 0.905 259 T HN 0.025 nan 8.240 nan 0.000 0.490 260 M N 1.496 121.065 119.600 -0.053 0.000 2.073 260 M HA 0.188 4.668 4.480 -0.000 0.000 0.259 260 M C 3.013 179.285 176.300 -0.046 0.000 1.079 260 M CA 1.832 57.105 55.300 -0.044 0.000 1.131 260 M CB -0.576 32.009 32.600 -0.025 0.000 1.316 260 M HN 0.404 nan 8.290 nan 0.000 0.415 261 A N 0.511 123.312 122.820 -0.031 0.000 1.933 261 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 261 A C 2.034 179.602 177.584 -0.026 0.000 1.175 261 A CA 1.727 53.764 52.037 0.001 0.000 0.628 261 A CB -0.562 18.447 19.000 0.014 0.000 0.814 261 A HN 0.453 nan 8.150 nan 0.000 0.444 262 K N -0.424 119.895 120.400 -0.135 0.000 2.418 262 K HA 0.047 4.367 4.320 -0.000 0.000 0.195 262 K C -0.361 175.814 176.600 -0.709 0.000 1.035 262 K CA 0.444 56.512 56.287 -0.366 0.000 1.003 262 K CB 0.028 32.412 32.500 -0.193 0.000 0.793 262 K HN 0.548 nan 8.250 nan 0.000 0.494 263 E N 1.359 121.328 120.200 -0.386 0.000 2.228 263 E HA -0.186 4.164 4.350 -0.000 0.000 0.213 263 E C -0.646 175.816 176.600 -0.230 0.000 1.282 263 E CA 0.423 56.662 56.400 -0.268 0.000 0.707 263 E CB -1.629 27.940 29.700 -0.219 0.000 1.150 263 E HN 0.406 nan 8.360 nan 0.000 0.362 264 S N -0.940 114.653 115.700 -0.178 0.000 2.672 264 S HA 0.670 5.140 4.470 -0.000 0.000 0.276 264 S C 0.127 174.677 174.600 -0.083 0.000 1.207 264 S CA -0.802 57.322 58.200 -0.127 0.000 1.002 264 S CB 2.306 65.442 63.200 -0.108 0.000 0.998 264 S HN 0.096 nan 8.310 nan 0.000 0.542 265 S N 0.393 116.054 115.700 -0.066 0.000 2.526 265 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 265 S C -0.708 173.868 174.600 -0.040 0.000 1.092 265 S CA -0.735 57.435 58.200 -0.049 0.000 0.980 265 S CB 0.737 63.909 63.200 -0.047 0.000 1.048 265 S HN 0.658 nan 8.310 nan 0.000 0.483 266 I N 3.328 123.880 120.570 -0.032 0.000 2.330 266 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 266 I C -0.867 175.239 176.117 -0.018 0.000 1.001 266 I CA -0.324 60.962 61.300 -0.023 0.000 1.193 266 I CB 0.828 38.816 38.000 -0.020 0.000 1.345 266 I HN 0.425 nan 8.210 nan 0.000 0.461 267 I N 5.435 125.996 120.570 -0.015 0.000 2.447 267 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 267 I C 0.617 176.736 176.117 0.003 0.000 1.023 267 I CA -0.586 60.709 61.300 -0.009 0.000 1.083 267 I CB 1.889 39.877 38.000 -0.020 0.000 1.245 267 I HN 0.592 nan 8.210 nan 0.000 0.434 268 G N 4.643 113.451 108.800 0.014 0.000 2.432 268 G HA2 0.463 4.422 3.960 -0.000 0.000 0.257 268 G HA3 0.463 4.422 3.960 -0.000 0.000 0.257 268 G C -0.896 174.029 174.900 0.041 0.000 1.238 268 G CA -0.226 44.889 45.100 0.025 0.000 0.838 268 G HN 0.395 nan 8.290 nan 0.000 0.547 269 V N 1.588 121.527 119.914 0.042 0.000 2.789 269 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 269 V C -0.431 175.693 176.094 0.050 0.000 1.073 269 V CA -0.384 61.946 62.300 0.050 0.000 0.921 269 V CB 2.617 34.462 31.823 0.037 0.000 1.009 269 V HN 1.160 nan 8.190 nan 0.000 0.426 270 T N 4.018 118.603 114.554 0.051 0.000 2.937 270 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 270 T C 0.474 175.179 174.700 0.008 0.000 0.991 270 T CA -0.348 61.790 62.100 0.063 0.000 0.990 270 T CB 1.506 70.445 68.868 0.117 0.000 0.991 270 T HN 0.665 nan 8.240 nan 0.000 0.440 271 L N 2.158 123.331 121.223 -0.084 0.000 2.043 271 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 271 L C 1.504 178.215 176.870 -0.266 0.000 1.075 271 L CA 1.878 56.556 54.840 -0.271 0.000 0.752 271 L CB -0.912 40.855 42.059 -0.486 0.000 0.891 271 L HN 0.806 nan 8.230 nan 0.000 0.432 272 F N -1.337 118.734 119.950 0.203 0.000 2.811 272 F HA 0.040 4.564 4.527 -0.006 0.000 0.301 272 F C 2.211 178.118 175.800 0.178 0.000 1.151 272 F CA 0.431 58.574 58.000 0.239 0.000 1.412 272 F CB -0.427 38.697 39.000 0.206 0.000 1.113 272 F HN -0.008 nan 8.300 nan 0.000 0.579 273 S N -0.857 114.965 115.700 0.204 0.000 2.515 273 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 273 S C 1.040 175.699 174.600 0.098 0.000 0.987 273 S CA 0.129 58.409 58.200 0.133 0.000 0.936 273 S CB -0.263 62.985 63.200 0.080 0.000 0.766 273 S HN 0.124 nan 8.310 nan 0.000 0.528 274 S N 2.870 118.617 115.700 0.078 0.000 2.552 274 S HA 0.139 4.609 4.470 -0.000 0.000 0.289 274 S C 0.825 175.507 174.600 0.135 0.000 1.304 274 S CA -0.270 57.927 58.200 -0.006 0.000 1.063 274 S CB 0.510 63.540 63.200 -0.283 0.000 0.848 274 S HN 0.637 nan 8.310 nan 0.000 0.499 275 T N 1.456 116.043 114.554 0.054 0.000 2.748 275 T HA 0.229 4.579 4.350 -0.000 0.000 0.304 275 T C 1.249 176.056 174.700 0.178 0.000 1.041 275 T CA -0.635 61.524 62.100 0.098 0.000 1.033 275 T CB 0.402 69.294 68.868 0.041 0.000 0.995 275 T HN 0.361 nan 8.240 nan 0.000 0.536 276 K N 1.065 121.554 120.400 0.147 0.000 2.032 276 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 276 K C 2.236 178.913 176.600 0.129 0.000 1.048 276 K CA 1.761 58.138 56.287 0.150 0.000 0.927 276 K CB -0.700 31.825 32.500 0.043 0.000 0.712 276 K HN 0.728 nan 8.250 nan 0.000 0.441 277 E N 0.937 121.171 120.200 0.058 0.000 2.077 277 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 277 E C 2.035 178.609 176.600 -0.044 0.000 0.989 277 E CA 1.244 57.659 56.400 0.025 0.000 0.800 277 E CB -0.142 29.569 29.700 0.018 0.000 0.746 277 E HN 0.424 nan 8.360 nan 0.000 0.452 278 E N -0.296 119.822 120.200 -0.136 0.000 2.051 278 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 278 E C 1.827 177.950 176.600 -0.795 0.000 0.991 278 E CA 0.913 57.013 56.400 -0.500 0.000 0.799 278 E CB -0.286 29.098 29.700 -0.527 0.000 0.748 278 E HN 0.215 nan 8.360 nan 0.000 0.449 279 F N 1.582 121.334 119.950 -0.330 0.000 2.154 279 F HA -0.271 4.251 4.527 -0.008 0.000 0.301 279 F C 2.507 178.376 175.800 0.114 0.000 1.087 279 F CA 1.516 59.503 58.000 -0.023 0.000 1.274 279 F CB -0.024 39.057 39.000 0.135 0.000 1.009 279 F HN 0.042 nan 8.300 nan 0.000 0.485 280 Q N -0.508 119.430 119.800 0.229 0.000 2.079 280 Q HA -0.269 4.071 4.340 -0.000 0.000 0.200 280 Q C 2.253 178.322 176.000 0.115 0.000 0.974 280 Q CA 1.585 57.507 55.803 0.197 0.000 0.840 280 Q CB -0.430 28.388 28.738 0.135 0.000 0.898 280 Q HN 0.515 nan 8.270 nan 0.000 0.430 281 Q N 0.408 120.217 119.800 0.017 0.000 2.061 281 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 281 Q C 1.787 177.835 176.000 0.080 0.000 0.984 281 Q CA 1.626 57.454 55.803 0.041 0.000 0.846 281 Q CB -0.210 28.546 28.738 0.031 0.000 0.902 281 Q HN 0.558 nan 8.270 nan 0.000 0.421 282 Y N -0.146 120.136 120.300 -0.031 0.000 2.181 282 Y HA -0.181 4.374 4.550 0.008 0.000 0.288 282 Y C 2.622 178.248 175.900 -0.457 0.000 1.146 282 Y CA 0.078 57.964 58.100 -0.357 0.000 1.164 282 Y CB -0.261 38.056 38.460 -0.239 0.000 0.982 282 Y HN 0.320 nan 8.280 nan 0.000 0.515 283 A N 0.745 123.606 122.820 0.069 0.000 1.908 283 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 283 A C 2.412 179.980 177.584 -0.027 0.000 1.181 283 A CA 1.939 53.998 52.037 0.037 0.000 0.627 283 A CB -1.117 18.087 19.000 0.340 0.000 0.818 283 A HN 0.461 nan 8.150 nan 0.000 0.445 284 A N -0.274 122.553 122.820 0.012 0.000 1.898 284 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 284 A C 2.530 180.086 177.584 -0.046 0.000 1.181 284 A CA 2.091 54.133 52.037 0.009 0.000 0.620 284 A CB -1.063 17.964 19.000 0.045 0.000 0.819 284 A HN 1.089 nan 8.150 nan 0.000 0.442 285 A N -0.146 122.604 122.820 -0.117 0.000 1.883 285 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 285 A C 2.185 179.674 177.584 -0.159 0.000 1.186 285 A CA 1.617 53.574 52.037 -0.134 0.000 0.624 285 A CB -0.630 18.100 19.000 -0.450 0.000 0.822 285 A HN 0.480 nan 8.150 nan 0.000 0.444 286 L N -1.034 119.998 121.223 -0.318 0.000 2.072 286 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 286 L C 2.869 179.555 176.870 -0.307 0.000 1.079 286 L CA 0.963 55.592 54.840 -0.352 0.000 0.752 286 L CB -0.680 41.097 42.059 -0.471 0.000 0.906 286 L HN 0.370 nan 8.230 nan 0.000 0.436 287 Q N 0.274 119.972 119.800 -0.170 0.000 2.112 287 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 287 Q C 2.428 178.336 176.000 -0.153 0.000 0.987 287 Q CA 1.997 57.738 55.803 -0.102 0.000 0.858 287 Q CB -0.438 28.298 28.738 -0.004 0.000 0.905 287 Q HN 0.556 nan 8.270 nan 0.000 0.420 288 A N 0.724 123.466 122.820 -0.130 0.000 1.902 288 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 288 A C 2.384 179.810 177.584 -0.263 0.000 1.181 288 A CA 1.769 53.740 52.037 -0.110 0.000 0.623 288 A CB -1.096 17.902 19.000 -0.003 0.000 0.818 288 A HN 0.462 nan 8.150 nan 0.000 0.443 289 G N -0.507 108.001 108.800 -0.487 0.000 2.440 289 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 289 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 289 G C 1.658 175.918 174.900 -1.067 0.000 1.154 289 G CA 1.320 45.577 45.100 -1.405 0.000 0.767 289 G HN 0.474 nan 8.290 nan 0.000 0.552 290 M N -0.053 119.149 119.600 -0.663 0.000 2.099 290 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 290 M C 2.466 178.587 176.300 -0.299 0.000 1.067 290 M CA 1.597 56.631 55.300 -0.443 0.000 1.124 290 M CB -0.321 32.081 32.600 -0.329 0.000 1.353 290 M HN 0.388 nan 8.290 nan 0.000 0.410 291 E N 1.418 121.476 120.200 -0.237 0.000 2.051 291 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 291 E C 1.840 178.363 176.600 -0.129 0.000 0.991 291 E CA 1.649 57.963 56.400 -0.143 0.000 0.799 291 E CB -0.209 29.433 29.700 -0.098 0.000 0.748 291 E HN 0.692 nan 8.360 nan 0.000 0.449 292 I N -3.583 116.895 120.570 -0.154 0.000 2.928 292 I HA 0.205 4.375 4.170 -0.000 0.000 0.266 292 I C 1.485 177.559 176.117 -0.072 0.000 1.234 292 I CA 1.074 62.327 61.300 -0.079 0.000 1.483 292 I CB 0.119 38.121 38.000 0.003 0.000 1.097 292 I HN 0.305 nan 8.210 nan 0.000 0.455 293 G N 1.375 110.071 108.800 -0.172 0.000 2.179 293 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 293 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 293 G C 0.570 175.454 174.900 -0.027 0.000 0.990 293 G CA 0.191 45.229 45.100 -0.103 0.000 0.646 293 G HN 0.732 nan 8.290 nan 0.000 0.517 294 W N -0.151 121.140 121.300 -0.015 0.000 2.658 294 W HA 0.473 5.132 4.660 -0.002 0.000 0.263 294 W C 0.652 177.178 176.519 0.010 0.000 1.274 294 W CA 0.150 57.497 57.345 0.004 0.000 1.343 294 W CB -0.210 29.263 29.460 0.023 0.000 1.106 294 W HN 0.278 nan 8.180 nan 0.000 0.615 295 L N 3.454 124.439 121.223 -0.397 0.000 2.282 295 L HA 0.245 4.584 4.340 -0.000 0.000 0.287 295 L C -0.579 176.132 176.870 -0.265 0.000 1.075 295 L CA 0.159 54.769 54.840 -0.382 0.000 0.839 295 L CB 0.485 42.001 42.059 -0.906 0.000 1.219 295 L HN -0.328 nan 8.230 nan 0.000 0.434 296 K N 4.496 124.860 120.400 -0.061 0.000 2.701 296 K HA 0.417 4.737 4.320 -0.000 0.000 0.212 296 K C -2.561 174.048 176.600 0.015 0.000 1.035 296 K CA -1.374 54.880 56.287 -0.056 0.000 1.048 296 K CB 1.221 33.722 32.500 0.001 0.000 1.234 296 K HN 0.390 nan 8.250 nan 0.000 0.540 297 P HA 0.128 nan 4.420 nan 0.000 0.268 297 P C -0.520 176.825 177.300 0.076 0.000 1.205 297 P CA -0.321 62.830 63.100 0.085 0.000 0.771 297 P CB 0.608 32.302 31.700 -0.009 0.000 0.858 298 V N 4.880 124.862 119.914 0.112 0.000 2.384 298 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 298 V C 0.115 176.247 176.094 0.064 0.000 1.020 298 V CA -0.567 61.776 62.300 0.071 0.000 0.850 298 V CB 1.339 33.202 31.823 0.067 0.000 0.987 298 V HN 0.360 nan 8.190 nan 0.000 0.436 299 I N 4.508 125.105 120.570 0.045 0.000 2.297 299 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 299 I C 1.346 177.484 176.117 0.035 0.000 1.033 299 I CA 0.154 61.481 61.300 0.045 0.000 1.253 299 I CB 0.723 38.746 38.000 0.038 0.000 1.396 299 I HN 0.701 nan 8.210 nan 0.000 0.476 300 G N 4.919 113.745 108.800 0.044 0.000 2.492 300 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 300 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 300 G C 0.418 175.337 174.900 0.031 0.000 1.147 300 G CA 0.458 45.580 45.100 0.036 0.000 0.809 300 G HN 0.615 nan 8.290 nan 0.000 0.533 301 S N -1.138 114.593 115.700 0.052 0.000 2.537 301 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 301 S C -1.542 173.080 174.600 0.036 0.000 1.142 301 S CA -0.866 57.348 58.200 0.023 0.000 0.870 301 S CB 2.267 65.532 63.200 0.108 0.000 1.112 301 S HN 0.193 nan 8.310 nan 0.000 0.466 302 Q N 0.883 120.612 119.800 -0.118 0.000 2.305 302 Q HA 0.521 4.861 4.340 -0.000 0.000 0.271 302 Q C -2.019 173.833 176.000 -0.248 0.000 1.046 302 Q CA -0.531 55.234 55.803 -0.063 0.000 0.798 302 Q CB 2.345 31.053 28.738 -0.050 0.000 1.286 302 Q HN 0.740 nan 8.270 nan 0.000 0.435 303 Y N 1.830 122.114 120.300 -0.026 0.000 2.391 303 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 303 Y C -2.214 173.655 175.900 -0.052 0.000 0.965 303 Y CA -2.316 55.762 58.100 -0.037 0.000 1.067 303 Y CB 1.646 40.078 38.460 -0.047 0.000 1.199 303 Y HN 0.450 nan 8.280 nan 0.000 0.450 304 P HA 0.003 nan 4.420 nan 0.000 0.272 304 P C 0.791 178.103 177.300 0.020 0.000 1.230 304 P CA -0.274 62.843 63.100 0.029 0.000 0.788 304 P CB 1.445 33.152 31.700 0.011 0.000 0.949 305 L N 2.030 123.237 121.223 -0.026 0.000 2.081 305 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 305 L C 2.056 178.897 176.870 -0.048 0.000 1.080 305 L CA 2.093 56.895 54.840 -0.064 0.000 0.754 305 L CB -1.141 40.881 42.059 -0.061 0.000 0.893 305 L HN 0.297 nan 8.230 nan 0.000 0.433 306 E N -0.287 119.902 120.200 -0.018 0.000 2.265 306 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 306 E C 1.317 177.918 176.600 0.001 0.000 0.996 306 E CA 1.040 57.435 56.400 -0.009 0.000 0.832 306 E CB -0.120 29.581 29.700 0.001 0.000 0.756 306 E HN 0.427 nan 8.360 nan 0.000 0.491 307 K N 0.235 120.650 120.400 0.024 0.000 2.570 307 K HA 0.147 4.467 4.320 -0.000 0.000 0.210 307 K C 1.252 177.844 176.600 -0.014 0.000 1.048 307 K CA -0.077 56.245 56.287 0.059 0.000 1.167 307 K CB 0.704 33.312 32.500 0.180 0.000 0.892 307 K HN -0.016 nan 8.250 nan 0.000 0.480 308 V N 1.222 121.081 119.914 -0.091 0.000 2.392 308 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 308 V C 2.138 178.112 176.094 -0.199 0.000 1.059 308 V CA 2.398 64.576 62.300 -0.204 0.000 1.051 308 V CB -0.199 31.476 31.823 -0.246 0.000 0.658 308 V HN 0.454 nan 8.190 nan 0.000 0.455 309 A N -0.452 122.297 122.820 -0.118 0.000 1.902 309 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 309 A C 1.945 179.510 177.584 -0.032 0.000 1.181 309 A CA 2.012 54.009 52.037 -0.067 0.000 0.623 309 A CB -0.608 18.378 19.000 -0.024 0.000 0.818 309 A HN 0.654 nan 8.150 nan 0.000 0.443 310 E N 0.184 120.361 120.200 -0.038 0.000 2.058 310 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 310 E C 2.273 178.741 176.600 -0.220 0.000 0.997 310 E CA 1.390 57.774 56.400 -0.025 0.000 0.801 310 E CB -0.495 29.264 29.700 0.097 0.000 0.746 310 E HN 0.584 nan 8.360 nan 0.000 0.450 311 A N 0.898 123.378 122.820 -0.567 0.000 1.873 311 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 311 A C 1.980 179.411 177.584 -0.254 0.000 1.193 311 A CA 1.979 53.480 52.037 -0.893 0.000 0.629 311 A CB -1.002 17.483 19.000 -0.859 0.000 0.826 311 A HN 0.389 nan 8.150 nan 0.000 0.447 312 H N -1.706 117.233 119.070 -0.218 0.000 2.353 312 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 312 H C 2.317 177.626 175.328 -0.032 0.000 1.090 312 H CA 1.504 57.501 56.048 -0.085 0.000 1.327 312 H CB 0.137 29.894 29.762 -0.010 0.000 1.383 312 H HN 0.630 nan 8.280 nan 0.000 0.508 313 E N 1.191 121.462 120.200 0.118 0.000 2.038 313 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 313 E C 1.834 178.512 176.600 0.131 0.000 1.000 313 E CA 1.440 57.938 56.400 0.162 0.000 0.803 313 E CB -0.063 29.710 29.700 0.121 0.000 0.750 313 E HN 0.330 nan 8.360 nan 0.000 0.448 314 N N 0.136 118.863 118.700 0.044 0.000 2.331 314 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 314 N C 1.885 177.402 175.510 0.011 0.000 1.019 314 N CA 0.830 53.913 53.050 0.054 0.000 0.881 314 N CB -0.240 38.303 38.487 0.093 0.000 0.972 314 N HN 0.298 nan 8.380 nan 0.000 0.435 315 I N 0.359 120.896 120.570 -0.054 0.000 2.493 315 I HA -0.144 4.025 4.170 -0.000 0.000 0.254 315 I C 1.107 177.158 176.117 -0.110 0.000 1.160 315 I CA 0.881 62.135 61.300 -0.077 0.000 1.445 315 I CB 0.214 38.140 38.000 -0.123 0.000 1.086 315 I HN -0.033 nan 8.210 nan 0.000 0.433 316 I N -0.473 119.992 120.570 -0.175 0.000 2.731 316 I HA -0.073 4.097 4.170 -0.000 0.000 0.260 316 I C 1.646 177.505 176.117 -0.430 0.000 1.138 316 I CA 1.282 62.368 61.300 -0.356 0.000 1.461 316 I CB -1.217 36.447 38.000 -0.560 0.000 1.128 316 I HN 0.289 nan 8.210 nan 0.000 0.438 317 H N -0.129 118.956 119.070 0.024 0.000 2.923 317 H HA 0.383 4.939 4.556 0.000 0.000 0.268 317 H C 1.168 176.517 175.328 0.035 0.000 1.148 317 H CA 0.203 56.269 56.048 0.030 0.000 1.146 317 H CB 0.789 30.570 29.762 0.032 0.000 1.607 317 H HN 0.157 nan 8.280 nan 0.000 0.566 318 G N 0.719 109.585 108.800 0.110 0.000 2.516 318 G HA2 0.099 4.059 3.960 -0.000 0.000 0.276 318 G HA3 0.099 4.059 3.960 -0.000 0.000 0.276 318 G C 1.069 176.016 174.900 0.079 0.000 1.390 318 G CA 0.244 45.403 45.100 0.098 0.000 1.050 318 G HN 0.283 nan 8.290 nan 0.000 0.519 319 S N -1.919 113.824 115.700 0.071 0.000 2.558 319 S HA 0.470 4.940 4.470 -0.000 0.000 0.217 319 S C 0.903 175.531 174.600 0.047 0.000 0.975 319 S CA 0.527 58.760 58.200 0.055 0.000 0.912 319 S CB 0.062 63.290 63.200 0.046 0.000 0.776 319 S HN 2.111 nan 8.310 nan 0.000 0.526 320 G N 0.178 109.009 108.800 0.051 0.000 2.312 320 G HA2 0.442 4.402 3.960 -0.000 0.000 0.322 320 G HA3 0.442 4.402 3.960 -0.000 0.000 0.322 320 G C -0.634 174.292 174.900 0.043 0.000 1.645 320 G CA -0.649 44.478 45.100 0.045 0.000 0.919 320 G HN 0.728 nan 8.290 nan 0.000 0.699 321 A N 1.079 123.926 122.820 0.045 0.000 2.340 321 A HA 0.857 5.177 4.320 -0.000 0.000 0.268 321 A C 1.232 178.833 177.584 0.028 0.000 1.100 321 A CA 0.597 52.659 52.037 0.042 0.000 0.803 321 A CB 0.609 19.634 19.000 0.043 0.000 1.043 321 A HN 2.175 nan 8.150 nan 0.000 0.488 322 T N -1.307 113.264 114.554 0.028 0.000 3.393 322 T HA 0.580 4.929 4.350 -0.000 0.000 0.298 322 T C 0.504 175.218 174.700 0.024 0.000 1.004 322 T CA 0.533 62.644 62.100 0.017 0.000 0.956 322 T CB -0.472 68.401 68.868 0.010 0.000 1.182 322 T HN 2.415 nan 8.240 nan 0.000 0.497 323 G N 1.467 110.286 108.800 0.032 0.000 2.270 323 G HA2 0.234 4.194 3.960 -0.000 0.000 0.268 323 G HA3 0.234 4.194 3.960 -0.000 0.000 0.268 323 G C -1.466 173.464 174.900 0.049 0.000 1.312 323 G CA -0.852 44.271 45.100 0.039 0.000 1.050 323 G HN 0.478 nan 8.290 nan 0.000 0.474 324 K N 0.442 120.879 120.400 0.063 0.000 2.326 324 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 324 K C 0.547 177.197 176.600 0.083 0.000 1.018 324 K CA -0.071 56.261 56.287 0.074 0.000 0.962 324 K CB 0.698 33.255 32.500 0.095 0.000 0.953 324 K HN 0.665 nan 8.250 nan 0.000 0.475 325 M N 7.244 126.897 119.600 0.088 0.000 2.157 325 M HA 0.361 4.841 4.480 -0.000 0.000 0.354 325 M C -0.886 175.482 176.300 0.112 0.000 1.170 325 M CA -0.630 54.744 55.300 0.124 0.000 1.060 325 M CB 0.456 33.122 32.600 0.109 0.000 1.615 325 M HN 0.708 nan 8.290 nan 0.000 0.460 326 I N 2.763 123.414 120.570 0.135 0.000 2.892 326 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 326 I C -1.829 174.347 176.117 0.097 0.000 1.078 326 I CA -1.178 60.181 61.300 0.098 0.000 1.032 326 I CB 2.134 40.188 38.000 0.090 0.000 1.229 326 I HN 0.656 nan 8.210 nan 0.000 0.435 327 L N 4.606 125.834 121.223 0.010 0.000 2.309 327 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 327 L C -0.661 176.204 176.870 -0.007 0.000 1.036 327 L CA -0.696 54.123 54.840 -0.035 0.000 0.806 327 L CB 1.657 43.584 42.059 -0.219 0.000 1.220 327 L HN 0.478 nan 8.230 nan 0.000 0.429 328 L N 4.189 125.414 121.223 0.003 0.000 2.282 328 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 328 L C -0.131 176.721 176.870 -0.030 0.000 1.033 328 L CA -0.598 54.243 54.840 0.001 0.000 0.807 328 L CB 1.429 43.495 42.059 0.012 0.000 1.209 328 L HN 0.373 nan 8.230 nan 0.000 0.423 329 L N 0.000 121.192 121.223 -0.052 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 329 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502