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 2fx4_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 3.593 123.509 119.914 0.003 0.000 2.483 17 V HA 0.716 4.837 4.120 0.000 0.000 0.295 17 V C 1.058 177.149 176.094 -0.004 0.000 1.035 17 V CA 0.426 62.724 62.300 -0.004 0.000 0.896 17 V CB 1.504 33.330 31.823 0.006 0.000 0.986 17 V HN 1.138 nan 8.190 nan 0.000 0.447 18 G N 3.324 112.115 108.800 -0.014 0.000 2.179 18 G HA2 -0.149 3.811 3.960 0.000 0.000 0.257 18 G HA3 -0.149 3.811 3.960 0.000 0.000 0.257 18 G C 0.462 175.361 174.900 -0.001 0.000 1.010 18 G CA 0.285 45.373 45.100 -0.021 0.000 0.736 18 G HN 1.327 nan 8.290 nan 0.000 0.513 19 G N -0.919 107.880 108.800 -0.003 0.000 2.671 19 G HA2 0.875 4.835 3.960 0.000 0.000 0.275 19 G HA3 0.875 4.835 3.960 0.000 0.000 0.275 19 G C -0.340 174.591 174.900 0.053 0.000 1.368 19 G CA -0.468 44.626 45.100 -0.010 0.000 1.044 19 G HN 1.191 nan 8.290 nan 0.000 0.543 20 Y N -3.174 117.106 120.300 -0.032 0.000 2.634 20 Y HA 0.712 5.263 4.550 0.000 0.000 0.340 20 Y C -0.024 175.850 175.900 -0.043 0.000 1.058 20 Y CA -1.388 56.693 58.100 -0.033 0.000 1.081 20 Y CB 0.656 39.099 38.460 -0.027 0.000 1.295 20 Y HN 0.394 nan 8.280 nan 0.000 0.487 21 T N 1.513 116.138 114.554 0.119 0.000 2.779 21 T HA 0.093 4.443 4.350 0.000 0.000 0.296 21 T C 0.773 175.516 174.700 0.072 0.000 0.938 21 T CA -0.324 61.789 62.100 0.022 0.000 1.119 21 T CB 0.231 69.129 68.868 0.050 0.000 0.891 21 T HN 0.909 nan 8.240 nan 0.000 0.526 22 c N 2.737 121.285 118.600 -0.086 0.000 2.429 22 c HA 0.332 4.902 4.570 0.000 0.000 0.277 22 c C 1.680 175.795 174.090 0.043 0.000 1.262 22 c CA 0.413 56.722 56.329 -0.034 0.000 1.733 22 c CB -1.622 40.790 42.510 -0.163 0.000 2.010 22 c HN 1.227 nan 8.230 nan 0.000 0.483 23 G N -0.729 108.077 108.800 0.009 0.000 2.885 23 G HA2 0.433 4.393 3.960 0.000 0.000 0.685 23 G HA3 0.433 4.393 3.960 0.000 0.000 0.685 23 G C -0.527 174.374 174.900 0.001 0.000 1.216 23 G CA -0.496 44.616 45.100 0.020 0.000 0.790 23 G HN 0.981 nan 8.290 nan 0.000 0.631 24 A N 1.397 124.226 122.820 0.014 0.000 2.546 24 A HA 0.531 4.852 4.320 0.000 0.000 0.243 24 A C 1.356 178.944 177.584 0.007 0.000 1.063 24 A CA 1.215 53.263 52.037 0.018 0.000 0.757 24 A CB -0.421 18.596 19.000 0.029 0.000 0.991 24 A HN 2.205 nan 8.150 nan 0.000 0.503 25 N N 0.131 118.832 118.700 0.002 0.000 2.714 25 N HA -0.223 4.517 4.740 0.000 0.000 0.250 25 N C 0.735 176.226 175.510 -0.031 0.000 1.117 25 N CA 1.403 54.447 53.050 -0.011 0.000 0.719 25 N CB -1.566 36.925 38.487 0.008 0.000 1.081 25 N HN 0.950 nan 8.380 nan 0.000 0.557 26 T N -4.593 109.934 114.554 -0.045 0.000 3.100 26 T HA 0.223 4.574 4.350 0.000 0.000 0.253 26 T C 0.546 175.194 174.700 -0.085 0.000 1.118 26 T CA 0.298 62.377 62.100 -0.036 0.000 1.058 26 T CB 0.469 69.331 68.868 -0.011 0.000 0.953 26 T HN 0.047 nan 8.240 nan 0.000 0.515 27 V N 3.583 123.386 119.914 -0.186 0.000 2.320 27 V HA 0.302 4.423 4.120 0.000 0.000 0.257 27 V C -1.705 174.088 176.094 -0.501 0.000 0.996 27 V CA -1.615 60.422 62.300 -0.439 0.000 0.928 27 V CB 1.199 32.740 31.823 -0.471 0.000 1.169 27 V HN 0.169 nan 8.190 nan 0.000 0.475 28 P HA -0.106 nan 4.420 nan 0.000 0.230 28 P C 0.906 178.167 177.300 -0.064 0.000 1.158 28 P CA 1.018 64.051 63.100 -0.111 0.000 0.769 28 P CB 0.065 31.773 31.700 0.013 0.000 0.807 29 Y N -1.649 118.675 120.300 0.041 0.000 2.462 29 Y HA 0.417 4.968 4.550 0.000 0.000 0.261 29 Y C 1.152 177.088 175.900 0.061 0.000 1.146 29 Y CA -1.079 57.051 58.100 0.050 0.000 1.283 29 Y CB -1.103 37.382 38.460 0.043 0.000 1.090 29 Y HN -0.162 nan 8.280 nan 0.000 0.526 30 Q N 2.830 122.492 119.800 -0.231 0.000 2.332 30 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 30 Q C -0.434 175.643 176.000 0.129 0.000 0.979 30 Q CA -0.313 55.463 55.803 -0.045 0.000 0.885 30 Q CB 1.321 29.927 28.738 -0.219 0.000 1.218 30 Q HN 0.361 nan 8.270 nan 0.000 0.405 31 V N 0.618 120.649 119.914 0.195 0.000 3.074 31 V HA 0.860 4.980 4.120 0.000 0.000 0.314 31 V C -0.891 175.349 176.094 0.243 0.000 1.117 31 V CA -0.628 61.783 62.300 0.185 0.000 1.014 31 V CB 2.103 33.984 31.823 0.097 0.000 1.057 31 V HN 0.745 nan 8.190 nan 0.000 0.438 32 S N 2.674 118.422 115.700 0.080 0.000 2.473 32 S HA 0.737 5.207 4.470 0.000 0.000 0.307 32 S C -0.821 173.646 174.600 -0.222 0.000 1.094 32 S CA -0.745 57.431 58.200 -0.039 0.000 1.070 32 S CB 0.842 63.812 63.200 -0.383 0.000 1.019 32 S HN 0.820 nan 8.310 nan 0.000 0.480 33 L N 5.182 126.136 121.223 -0.449 0.000 2.282 33 L HA 0.543 4.883 4.340 0.000 0.000 0.288 33 L C 0.522 176.912 176.870 -0.799 0.000 1.033 33 L CA -0.666 53.781 54.840 -0.654 0.000 0.807 33 L CB 1.189 42.657 42.059 -0.985 0.000 1.209 33 L HN 0.680 nan 8.230 nan 0.000 0.423 38 G N 0.557 109.282 108.800 -0.125 0.000 2.176 38 G HA2 -0.065 3.896 3.960 0.000 0.000 0.232 38 G HA3 -0.065 3.896 3.960 0.000 0.000 0.232 38 G C -0.203 174.794 174.900 0.161 0.000 0.986 38 G CA 0.680 45.801 45.100 0.034 0.000 0.643 38 G HN 2.027 nan 8.290 nan 0.000 0.522 39 Y N -2.686 117.586 120.300 -0.047 0.000 2.732 39 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 39 Y C -0.629 175.264 175.900 -0.012 0.000 1.203 39 Y CA -1.650 56.423 58.100 -0.044 0.000 1.092 39 Y CB 0.082 38.514 38.460 -0.047 0.000 1.345 39 Y HN 0.468 nan 8.280 nan 0.000 0.458 40 H N 2.275 121.278 119.070 -0.112 0.000 2.690 40 H HA 0.416 4.972 4.556 0.000 0.000 0.314 40 H C -0.119 175.163 175.328 -0.077 0.000 1.069 40 H CA -0.063 55.846 56.048 -0.230 0.000 1.436 40 H CB 0.610 30.225 29.762 -0.244 0.000 1.462 40 H HN 0.650 nan 8.280 nan 0.000 0.511 41 F N 1.040 120.530 119.950 -0.767 0.000 2.789 41 F HA 0.452 4.979 4.527 0.000 0.000 0.320 41 F C -0.430 175.111 175.800 -0.431 0.000 1.079 41 F CA -0.673 57.065 58.000 -0.437 0.000 1.205 41 F CB 0.077 38.874 39.000 -0.338 0.000 1.046 41 F HN 0.448 nan 8.300 nan 0.000 0.586 42 c N 0.472 118.393 118.600 -1.131 0.000 3.312 42 c HA 0.759 5.330 4.570 0.000 0.000 0.332 42 c C 0.575 174.433 174.090 -0.387 0.000 1.340 42 c CA -0.564 55.437 56.329 -0.548 0.000 1.265 42 c CB 1.176 43.441 42.510 -0.408 0.000 1.563 42 c HN 0.693 nan 8.230 nan 0.000 0.471 43 G N -0.200 108.578 108.800 -0.037 0.000 2.613 43 G HA2 0.849 4.809 3.960 0.000 0.000 0.303 43 G HA3 0.849 4.809 3.960 0.000 0.000 0.303 43 G C -0.322 174.595 174.900 0.029 0.000 1.312 43 G CA 0.146 45.323 45.100 0.128 0.000 1.036 43 G HN 1.469 nan 8.290 nan 0.000 0.513 44 G N -1.869 106.983 108.800 0.088 0.000 2.506 44 G HA2 0.525 4.485 3.960 0.000 0.000 0.292 44 G HA3 0.525 4.485 3.960 0.000 0.000 0.292 44 G C -1.417 173.565 174.900 0.136 0.000 1.425 44 G CA -0.289 44.858 45.100 0.078 0.000 0.788 44 G HN 0.892 nan 8.290 nan 0.000 0.490 45 S N -0.672 115.114 115.700 0.144 0.000 2.557 45 S HA 0.546 5.016 4.470 0.000 0.000 0.291 45 S C -0.864 173.838 174.600 0.171 0.000 1.116 45 S CA -0.499 57.821 58.200 0.200 0.000 0.992 45 S CB 1.745 65.050 63.200 0.175 0.000 1.028 45 S HN 0.776 nan 8.310 nan 0.000 0.484 46 L N 4.758 126.098 121.223 0.195 0.000 2.313 46 L HA 0.480 4.820 4.340 0.000 0.000 0.282 46 L C 0.494 177.450 176.870 0.143 0.000 1.092 46 L CA 0.210 55.146 54.840 0.161 0.000 0.831 46 L CB 0.188 42.342 42.059 0.157 0.000 1.159 46 L HN 0.819 nan 8.230 nan 0.000 0.442 47 I N 1.013 121.664 120.570 0.135 0.000 4.139 47 I HA 0.462 4.632 4.170 0.000 0.000 0.335 47 I C -0.207 175.970 176.117 0.100 0.000 1.327 47 I CA -0.250 61.107 61.300 0.096 0.000 1.112 47 I CB -0.047 38.000 38.000 0.078 0.000 1.058 47 I HN 0.695 nan 8.210 nan 0.000 0.396 48 N N -0.520 118.262 118.700 0.137 0.000 3.227 48 N HA 0.109 4.849 4.740 0.000 0.000 0.241 48 N C 0.352 175.944 175.510 0.136 0.000 1.480 48 N CA -0.106 53.023 53.050 0.131 0.000 0.886 48 N CB 0.660 39.236 38.487 0.147 0.000 1.406 48 N HN -0.089 nan 8.380 nan 0.000 0.514 49 S N -1.502 114.264 115.700 0.110 0.000 2.469 49 S HA -0.172 4.298 4.470 0.000 0.000 0.238 49 S C 0.997 175.630 174.600 0.055 0.000 0.998 49 S CA 1.348 59.594 58.200 0.077 0.000 0.957 49 S CB -0.362 62.872 63.200 0.056 0.000 0.764 49 S HN 0.691 nan 8.310 nan 0.000 0.514 50 Q N -1.087 118.760 119.800 0.079 0.000 2.164 50 Q HA 0.316 4.656 4.340 0.000 0.000 0.226 50 Q C -1.372 174.491 176.000 -0.229 0.000 0.813 50 Q CA -0.424 55.328 55.803 -0.086 0.000 0.978 50 Q CB 0.689 29.359 28.738 -0.113 0.000 1.149 50 Q HN 0.644 nan 8.270 nan 0.000 0.489 51 W N -0.349 120.958 121.300 0.013 0.000 2.915 51 W HA 0.595 5.255 4.660 0.001 0.000 0.337 51 W C -0.964 175.570 176.519 0.025 0.000 1.102 51 W CA -0.665 56.687 57.345 0.012 0.000 1.224 51 W CB 1.507 30.965 29.460 -0.003 0.000 1.416 51 W HN -0.339 nan 8.180 nan 0.000 0.503 52 V N 2.865 122.938 119.914 0.265 0.000 2.769 52 V HA 0.647 4.768 4.120 0.000 0.000 0.312 52 V C -0.695 175.514 176.094 0.191 0.000 1.061 52 V CA -1.152 61.256 62.300 0.179 0.000 0.931 52 V CB 1.976 33.860 31.823 0.103 0.000 1.010 52 V HN 0.285 nan 8.190 nan 0.000 0.433 53 V N 2.517 122.520 119.914 0.148 0.000 2.555 53 V HA 0.807 4.927 4.120 0.000 0.000 0.302 53 V C 0.033 176.183 176.094 0.093 0.000 1.038 53 V CA -0.040 62.340 62.300 0.133 0.000 0.887 53 V CB 1.682 33.577 31.823 0.120 0.000 0.991 53 V HN 0.964 nan 8.190 nan 0.000 0.434 54 S N 2.324 118.066 115.700 0.069 0.000 2.880 54 S HA 0.887 5.357 4.470 0.000 0.000 0.308 54 S C -0.785 173.803 174.600 -0.021 0.000 1.195 54 S CA 0.116 58.327 58.200 0.019 0.000 0.866 54 S CB 1.717 64.914 63.200 -0.004 0.000 1.254 54 S HN 1.199 nan 8.310 nan 0.000 0.571 55 A N 0.574 123.341 122.820 -0.089 0.000 2.306 55 A HA 0.760 5.080 4.320 0.000 0.000 0.314 55 A C 1.097 178.554 177.584 -0.212 0.000 1.164 55 A CA 0.118 52.059 52.037 -0.159 0.000 0.822 55 A CB 0.576 19.418 19.000 -0.263 0.000 1.130 55 A HN 1.336 nan 8.150 nan 0.000 0.496 56 A N 1.212 123.857 122.820 -0.291 0.000 1.972 56 A HA -0.163 4.157 4.320 0.000 0.000 0.219 56 A C 1.698 179.050 177.584 -0.388 0.000 1.169 56 A CA 1.761 53.517 52.037 -0.468 0.000 0.635 56 A CB -0.967 17.382 19.000 -1.086 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.419 116.486 119.070 -0.275 0.000 2.563 57 H HA 0.031 4.587 4.556 0.000 0.000 0.272 57 H C 1.143 176.518 175.328 0.078 0.000 1.005 57 H CA 1.081 57.127 56.048 -0.004 0.000 1.171 57 H CB -0.527 29.304 29.762 0.115 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.602 58 c N 0.699 119.215 118.600 -0.141 0.000 2.791 58 c HA 0.103 4.673 4.570 0.000 0.000 0.270 58 c C 0.824 174.992 174.090 0.129 0.000 1.257 58 c CA -0.667 55.675 56.329 0.023 0.000 1.699 58 c CB -1.870 40.618 42.510 -0.036 0.000 1.904 58 c HN 0.581 nan 8.230 nan 0.000 0.603 59 Y N 4.006 124.304 120.300 -0.002 0.000 2.702 59 Y HA 0.325 4.876 4.550 0.001 0.000 0.336 59 Y C 0.480 176.361 175.900 -0.032 0.000 1.235 59 Y CA 0.790 58.891 58.100 0.003 0.000 1.492 59 Y CB 0.118 38.570 38.460 -0.014 0.000 1.308 59 Y HN 0.493 nan 8.280 nan 0.000 0.589 60 K N 2.123 121.826 120.400 -1.162 0.000 2.711 60 K HA 0.549 4.869 4.320 0.000 0.000 0.294 60 K C -1.545 174.539 176.600 -0.860 0.000 1.037 60 K CA -0.755 55.012 56.287 -0.867 0.000 0.858 60 K CB 0.524 32.682 32.500 -0.570 0.000 1.521 60 K HN 0.555 nan 8.250 nan 0.000 0.386 61 S N -0.662 114.749 115.700 -0.480 0.000 2.713 61 S HA 0.697 5.167 4.470 0.000 0.000 0.283 61 S C 0.747 175.220 174.600 -0.211 0.000 1.161 61 S CA -0.122 57.909 58.200 -0.280 0.000 0.999 61 S CB 0.995 64.124 63.200 -0.118 0.000 1.039 61 S HN 1.759 nan 8.310 nan 0.000 0.548 62 G N 0.336 109.054 108.800 -0.138 0.000 2.289 62 G HA2 -0.182 3.779 3.960 0.000 0.000 0.280 62 G HA3 -0.182 3.779 3.960 0.000 0.000 0.280 62 G C -0.332 174.503 174.900 -0.109 0.000 1.089 62 G CA -0.073 44.961 45.100 -0.110 0.000 0.939 62 G HN 0.758 nan 8.290 nan 0.000 0.499 63 I N 0.037 120.553 120.570 -0.089 0.000 2.385 63 I HA 0.446 4.617 4.170 0.000 0.000 0.294 63 I C 0.610 176.688 176.117 -0.064 0.000 0.988 63 I CA -0.537 60.739 61.300 -0.039 0.000 1.265 63 I CB 1.687 39.685 38.000 -0.002 0.000 1.388 63 I HN 0.446 nan 8.210 nan 0.000 0.480 64 Q N 5.942 125.688 119.800 -0.089 0.000 3.106 64 Q HA 0.681 5.022 4.340 0.000 0.000 0.247 64 Q C -1.154 174.754 176.000 -0.154 0.000 1.033 64 Q CA -0.847 54.883 55.803 -0.121 0.000 0.888 64 Q CB 1.984 30.619 28.738 -0.172 0.000 1.586 64 Q HN 0.547 nan 8.270 nan 0.000 0.482 65 R N 0.529 120.966 120.500 -0.105 0.000 3.008 65 R HA 0.269 4.609 4.340 0.000 0.000 0.284 65 R C -1.643 174.696 176.300 0.065 0.000 1.187 65 R CA -0.269 55.815 56.100 -0.025 0.000 1.139 65 R CB 0.610 30.752 30.300 -0.263 0.000 1.273 65 R HN 0.400 nan 8.270 nan 0.000 0.410 70 E N 0.190 120.492 120.200 0.169 0.000 2.283 70 E HA 0.476 4.826 4.350 0.000 0.000 0.271 70 E C 0.019 176.807 176.600 0.313 0.000 1.031 70 E CA -0.290 56.230 56.400 0.200 0.000 0.868 70 E CB 2.627 32.394 29.700 0.111 0.000 1.094 70 E HN 0.189 nan 8.360 nan 0.000 0.401 71 D N 0.078 120.642 120.400 0.273 0.000 2.912 71 D HA -0.063 4.577 4.640 0.000 0.000 0.170 71 D C -0.293 176.206 176.300 0.332 0.000 1.484 71 D CA -0.177 53.993 54.000 0.283 0.000 1.542 71 D CB 0.119 40.999 40.800 0.134 0.000 1.344 71 D HN 0.251 nan 8.370 nan 0.000 0.222 72 N N 1.267 120.071 118.700 0.174 0.000 2.411 72 N HA 0.098 4.838 4.740 0.000 0.000 0.259 72 N C 1.158 176.681 175.510 0.023 0.000 1.103 72 N CA -0.050 53.072 53.050 0.120 0.000 0.954 72 N CB 0.616 39.148 38.487 0.075 0.000 1.085 72 N HN 0.466 nan 8.380 nan 0.000 0.485 73 I N 0.352 120.854 120.570 -0.112 0.000 3.444 73 I HA 0.081 4.251 4.170 0.000 0.000 0.287 73 I C 0.476 176.513 176.117 -0.133 0.000 1.302 73 I CA 0.385 61.519 61.300 -0.276 0.000 1.368 73 I CB -0.078 37.511 38.000 -0.686 0.000 1.048 73 I HN 0.221 nan 8.210 nan 0.000 0.487 74 N N 0.879 119.546 118.700 -0.055 0.000 2.205 74 N HA 0.241 4.981 4.740 0.000 0.000 0.201 74 N C -0.164 175.354 175.510 0.013 0.000 1.128 74 N CA 0.306 53.345 53.050 -0.017 0.000 0.867 74 N CB 1.803 40.288 38.487 -0.003 0.000 0.996 74 N HN 0.187 nan 8.380 nan 0.000 0.503 75 V N 1.224 121.151 119.914 0.022 0.000 2.709 75 V HA 0.321 4.441 4.120 0.000 0.000 0.308 75 V C -0.045 176.073 176.094 0.040 0.000 1.062 75 V CA -0.855 61.464 62.300 0.031 0.000 0.901 75 V CB 2.886 34.725 31.823 0.028 0.000 1.003 75 V HN -0.288 nan 8.190 nan 0.000 0.425 76 V N 4.221 124.154 119.914 0.033 0.000 2.408 76 V HA 0.247 4.368 4.120 0.000 0.000 0.267 76 V C 0.853 176.945 176.094 -0.002 0.000 1.047 76 V CA 0.207 62.513 62.300 0.009 0.000 0.937 76 V CB 0.894 32.703 31.823 -0.024 0.000 0.999 76 V HN 1.039 nan 8.190 nan 0.000 0.472 77 E N 3.471 123.672 120.200 0.001 0.000 2.473 77 E HA 0.429 4.779 4.350 0.000 0.000 0.204 77 E C 0.858 177.453 176.600 -0.009 0.000 0.994 77 E CA 0.449 56.851 56.400 0.004 0.000 0.945 77 E CB 1.021 30.734 29.700 0.021 0.000 0.990 77 E HN 0.933 nan 8.360 nan 0.000 0.493 78 G N 1.298 110.083 108.800 -0.026 0.000 2.576 78 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 78 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 78 G C -0.100 174.783 174.900 -0.027 0.000 1.242 78 G CA -0.400 44.678 45.100 -0.037 0.000 0.819 78 G HN 0.049 nan 8.290 nan 0.000 0.655 79 N N -1.533 117.145 118.700 -0.036 0.000 2.980 79 N HA -0.140 4.600 4.740 0.000 0.000 0.213 79 N C 0.431 175.928 175.510 -0.023 0.000 0.892 79 N CA 2.000 55.038 53.050 -0.019 0.000 1.025 79 N CB -0.804 37.686 38.487 0.006 0.000 1.030 79 N HN 0.888 nan 8.380 nan 0.000 0.585 80 E N 1.358 121.523 120.200 -0.059 0.000 2.383 80 E HA 0.338 4.688 4.350 0.000 0.000 0.264 80 E C 0.093 176.612 176.600 -0.135 0.000 1.050 80 E CA 0.464 56.824 56.400 -0.066 0.000 0.896 80 E CB 0.656 30.251 29.700 -0.176 0.000 0.982 80 E HN 0.122 nan 8.360 nan 0.000 0.424 81 Q N 1.740 121.530 119.800 -0.015 0.000 2.274 81 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 81 Q C -1.337 174.794 176.000 0.218 0.000 1.015 81 Q CA -0.637 55.165 55.803 -0.002 0.000 0.775 81 Q CB 1.359 30.115 28.738 0.029 0.000 1.256 81 Q HN 0.365 nan 8.270 nan 0.000 0.442 82 F N 3.441 123.372 119.950 -0.031 0.000 2.402 82 F HA 0.566 5.093 4.527 0.000 0.000 0.355 82 F C -0.049 175.727 175.800 -0.040 0.000 1.123 82 F CA -1.164 56.811 58.000 -0.041 0.000 1.021 82 F CB 0.777 39.751 39.000 -0.043 0.000 1.160 82 F HN 0.341 nan 8.300 nan 0.000 0.451 83 I N 1.816 122.460 120.570 0.123 0.000 2.582 83 I HA 0.317 4.488 4.170 0.000 0.000 0.292 83 I C -0.025 176.090 176.117 -0.004 0.000 1.066 83 I CA -0.643 60.682 61.300 0.041 0.000 1.053 83 I CB 2.317 40.328 38.000 0.018 0.000 1.241 83 I HN 0.309 nan 8.210 nan 0.000 0.421 84 S N 3.183 118.873 115.700 -0.016 0.000 2.592 84 S HA 0.548 5.018 4.470 0.000 0.000 0.271 84 S C 0.189 174.754 174.600 -0.058 0.000 1.326 84 S CA -0.645 57.531 58.200 -0.039 0.000 1.024 84 S CB 1.419 64.599 63.200 -0.034 0.000 0.921 84 S HN 0.686 nan 8.310 nan 0.000 0.527 85 A N 1.613 124.395 122.820 -0.064 0.000 2.363 85 A HA 0.461 4.781 4.320 0.000 0.000 0.270 85 A C 1.175 178.711 177.584 -0.079 0.000 1.121 85 A CA -0.469 51.520 52.037 -0.079 0.000 0.800 85 A CB 0.202 19.166 19.000 -0.059 0.000 1.052 85 A HN 0.848 nan 8.150 nan 0.000 0.493 86 S N 1.696 117.330 115.700 -0.111 0.000 2.387 86 S HA 0.135 4.605 4.470 0.000 0.000 0.221 86 S C 0.569 175.130 174.600 -0.066 0.000 1.041 86 S CA 0.868 59.011 58.200 -0.095 0.000 0.959 86 S CB -0.329 62.790 63.200 -0.135 0.000 0.843 86 S HN 0.896 nan 8.310 nan 0.000 0.488 87 K N -0.034 120.320 120.400 -0.077 0.000 2.551 87 K HA 0.700 5.020 4.320 0.000 0.000 0.269 87 K C -1.688 174.938 176.600 0.042 0.000 0.949 87 K CA -0.714 55.574 56.287 0.001 0.000 0.849 87 K CB 1.742 34.251 32.500 0.016 0.000 1.411 87 K HN -0.053 nan 8.250 nan 0.000 0.432 88 S N 1.353 117.134 115.700 0.134 0.000 2.500 88 S HA 0.563 5.033 4.470 0.000 0.000 0.301 88 S C -0.676 174.049 174.600 0.209 0.000 1.092 88 S CA -0.833 57.489 58.200 0.202 0.000 1.030 88 S CB 0.648 64.036 63.200 0.314 0.000 1.031 88 S HN 0.506 nan 8.310 nan 0.000 0.483 89 I N 2.848 123.552 120.570 0.222 0.000 2.437 89 I HA 0.297 4.468 4.170 0.000 0.000 0.279 89 I C -0.623 175.633 176.117 0.232 0.000 1.028 89 I CA -0.690 60.734 61.300 0.206 0.000 1.142 89 I CB 1.385 39.520 38.000 0.226 0.000 1.266 89 I HN 0.255 nan 8.210 nan 0.000 0.461 90 V N 5.161 125.146 119.914 0.118 0.000 2.649 90 V HA 0.070 4.190 4.120 0.000 0.000 0.292 90 V C 0.725 176.895 176.094 0.127 0.000 1.055 90 V CA -0.382 61.954 62.300 0.060 0.000 1.023 90 V CB 0.999 32.769 31.823 -0.088 0.000 0.992 90 V HN 0.591 nan 8.190 nan 0.000 0.480 91 H N 6.738 125.784 119.070 -0.041 0.000 3.034 91 H HA 0.023 4.580 4.556 0.000 0.000 0.324 91 H C -1.717 173.586 175.328 -0.042 0.000 1.015 91 H CA -1.009 54.893 56.048 -0.244 0.000 1.429 91 H CB 1.543 30.989 29.762 -0.527 0.000 1.429 91 H HN 0.402 nan 8.280 nan 0.000 0.585 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.685 178.043 177.300 0.095 0.000 1.146 92 P CA 1.251 64.335 63.100 -0.027 0.000 0.808 92 P CB 0.362 32.026 31.700 -0.060 0.000 0.779 93 S N -2.475 113.392 115.700 0.279 0.000 2.582 93 S HA 0.093 4.563 4.470 0.000 0.000 0.234 93 S C 0.168 174.864 174.600 0.161 0.000 0.961 93 S CA -0.591 57.730 58.200 0.202 0.000 0.953 93 S CB -0.996 62.312 63.200 0.179 0.000 0.800 93 S HN 0.211 nan 8.310 nan 0.000 0.471 94 Y N 3.211 123.555 120.300 0.074 0.000 2.610 94 Y HA 0.157 4.708 4.550 0.001 0.000 0.332 94 Y C 0.242 176.133 175.900 -0.015 0.000 1.201 94 Y CA 0.024 58.122 58.100 -0.003 0.000 1.465 94 Y CB 0.368 38.830 38.460 0.004 0.000 1.283 94 Y HN 0.077 nan 8.280 nan 0.000 0.563 95 N N 3.795 122.123 118.700 -0.620 0.000 2.479 95 N HA 0.045 4.786 4.740 0.000 0.000 0.261 95 N C 0.074 175.059 175.510 -0.874 0.000 0.979 95 N CA 0.111 52.812 53.050 -0.582 0.000 0.930 95 N CB 1.536 39.852 38.487 -0.285 0.000 1.172 95 N HN 0.841 nan 8.380 nan 0.000 0.499 96 S N 2.822 118.012 115.700 -0.850 0.000 2.507 96 S HA -0.025 4.446 4.470 0.000 0.000 0.235 96 S C 1.023 175.444 174.600 -0.299 0.000 0.988 96 S CA 0.491 58.368 58.200 -0.539 0.000 0.944 96 S CB 0.053 63.106 63.200 -0.245 0.000 0.762 96 S HN 0.544 nan 8.310 nan 0.000 0.526 97 N N 1.646 120.173 118.700 -0.288 0.000 2.387 97 N HA -0.001 4.739 4.740 0.000 0.000 0.176 97 N C 1.794 177.141 175.510 -0.271 0.000 1.022 97 N CA 1.785 54.698 53.050 -0.228 0.000 0.883 97 N CB -0.323 38.059 38.487 -0.176 0.000 1.019 97 N HN 0.779 nan 8.380 nan 0.000 0.435 98 T N -1.553 112.836 114.554 -0.276 0.000 3.014 98 T HA 0.278 4.628 4.350 0.000 0.000 0.250 98 T C 1.005 175.501 174.700 -0.340 0.000 1.060 98 T CA -0.096 61.828 62.100 -0.294 0.000 1.040 98 T CB 0.283 69.036 68.868 -0.191 0.000 0.971 98 T HN 0.132 nan 8.240 nan 0.000 0.497 99 L N 0.472 121.541 121.223 -0.258 0.000 4.140 99 L HA -0.152 4.188 4.340 0.000 0.000 0.406 99 L C 0.022 176.922 176.870 0.051 0.000 1.175 99 L CA 0.017 54.813 54.840 -0.072 0.000 0.939 99 L CB -2.284 39.670 42.059 -0.174 0.000 2.105 99 L HN 0.419 nan 8.230 nan 0.000 0.803 100 N N 1.826 120.513 118.700 -0.021 0.000 2.530 100 N HA 0.188 4.929 4.740 0.000 0.000 0.273 100 N C 0.729 176.287 175.510 0.080 0.000 1.173 100 N CA 0.512 53.584 53.050 0.037 0.000 0.967 100 N CB 0.407 38.886 38.487 -0.013 0.000 1.109 100 N HN 0.237 nan 8.380 nan 0.000 0.453 101 N N 1.026 119.767 118.700 0.069 0.000 2.756 101 N HA -0.217 4.523 4.740 0.000 0.000 0.248 101 N C -1.342 174.147 175.510 -0.034 0.000 1.062 101 N CA 0.476 53.477 53.050 -0.083 0.000 0.696 101 N CB -1.089 37.239 38.487 -0.264 0.000 0.946 101 N HN 0.657 nan 8.380 nan 0.000 0.548 102 D N 1.358 121.778 120.400 0.033 0.000 2.551 102 D HA 0.404 5.044 4.640 0.000 0.000 0.223 102 D C 0.066 176.270 176.300 -0.159 0.000 1.144 102 D CA 0.049 54.057 54.000 0.014 0.000 1.025 102 D CB -0.221 40.688 40.800 0.183 0.000 1.085 102 D HN 0.509 nan 8.370 nan 0.000 0.506 103 I N 1.700 122.111 120.570 -0.266 0.000 2.827 103 I HA 0.460 4.630 4.170 0.000 0.000 0.298 103 I C -1.801 174.261 176.117 -0.091 0.000 1.235 103 I CA -0.946 60.223 61.300 -0.219 0.000 1.021 103 I CB 1.892 39.624 38.000 -0.447 0.000 1.259 103 I HN 0.137 nan 8.210 nan 0.000 0.427 104 M N 7.485 127.105 119.600 0.035 0.000 2.470 104 M HA 0.543 5.023 4.480 0.000 0.000 0.285 104 M C -2.317 174.111 176.300 0.213 0.000 1.213 104 M CA -0.624 54.763 55.300 0.145 0.000 0.901 104 M CB 2.303 34.944 32.600 0.068 0.000 1.718 104 M HN 0.530 nan 8.290 nan 0.000 0.469 105 L N 4.747 126.137 121.223 0.278 0.000 2.334 105 L HA 0.657 4.997 4.340 0.000 0.000 0.276 105 L C -1.076 175.986 176.870 0.321 0.000 1.014 105 L CA -0.770 54.252 54.840 0.303 0.000 0.815 105 L CB 2.088 44.311 42.059 0.274 0.000 1.268 105 L HN 0.683 nan 8.230 nan 0.000 0.428 106 I N 2.850 123.593 120.570 0.288 0.000 2.436 106 I HA 0.360 4.531 4.170 0.000 0.000 0.289 106 I C -0.365 175.701 176.117 -0.085 0.000 1.010 106 I CA -0.641 60.723 61.300 0.106 0.000 1.098 106 I CB 2.170 40.204 38.000 0.057 0.000 1.266 106 I HN 0.512 nan 8.210 nan 0.000 0.434 107 K N 6.668 126.828 120.400 -0.400 0.000 2.159 107 K HA 0.614 4.935 4.320 0.000 0.000 0.266 107 K C -1.060 175.256 176.600 -0.474 0.000 0.975 107 K CA -0.590 55.111 56.287 -0.976 0.000 0.865 107 K CB 1.274 33.040 32.500 -1.222 0.000 1.087 107 K HN 0.549 nan 8.250 nan 0.000 0.446 108 L N 4.168 125.134 121.223 -0.428 0.000 2.357 108 L HA 0.222 4.563 4.340 0.000 0.000 0.273 108 L C 1.576 178.328 176.870 -0.197 0.000 1.080 108 L CA -0.299 54.406 54.840 -0.224 0.000 0.803 108 L CB 1.226 43.194 42.059 -0.151 0.000 1.174 108 L HN 0.796 nan 8.230 nan 0.000 0.443 109 K N 0.918 121.243 120.400 -0.125 0.000 2.057 109 K HA -0.086 4.234 4.320 0.000 0.000 0.207 109 K C 0.391 176.943 176.600 -0.080 0.000 1.049 109 K CA 1.146 57.377 56.287 -0.094 0.000 0.931 109 K CB 0.263 32.727 32.500 -0.061 0.000 0.714 109 K HN 0.773 nan 8.250 nan 0.000 0.440 110 S N -1.136 114.524 115.700 -0.068 0.000 2.599 110 S HA 0.677 5.147 4.470 0.000 0.000 0.287 110 S C -0.826 173.745 174.600 -0.048 0.000 1.105 110 S CA -1.078 57.092 58.200 -0.049 0.000 0.899 110 S CB 1.901 65.084 63.200 -0.028 0.000 1.100 110 S HN 0.222 nan 8.310 nan 0.000 0.482 111 A N 0.832 123.632 122.820 -0.032 0.000 2.371 111 A HA 0.733 5.053 4.320 0.000 0.000 0.257 111 A C 0.626 178.208 177.584 -0.004 0.000 1.089 111 A CA -0.164 51.863 52.037 -0.018 0.000 0.794 111 A CB -0.375 18.624 19.000 -0.001 0.000 1.029 111 A HN 1.493 nan 8.150 nan 0.000 0.488 112 A N 1.532 124.357 122.820 0.007 0.000 2.332 112 A HA 0.564 4.884 4.320 0.000 0.000 0.258 112 A C 0.540 178.136 177.584 0.020 0.000 1.087 112 A CA -0.208 51.840 52.037 0.018 0.000 0.802 112 A CB 0.081 19.101 19.000 0.032 0.000 1.042 112 A HN 0.925 nan 8.150 nan 0.000 0.489 113 S N 0.893 116.603 115.700 0.018 0.000 2.430 113 S HA 0.474 4.945 4.470 0.000 0.000 0.289 113 S C -0.222 174.393 174.600 0.025 0.000 1.143 113 S CA -0.303 57.907 58.200 0.016 0.000 1.067 113 S CB 0.059 63.263 63.200 0.007 0.000 0.964 113 S HN 0.474 nan 8.310 nan 0.000 0.485 114 L N 3.919 125.159 121.223 0.029 0.000 2.360 114 L HA 0.582 4.922 4.340 0.000 0.000 0.271 114 L C 0.493 177.381 176.870 0.030 0.000 1.057 114 L CA -0.474 54.388 54.840 0.037 0.000 0.803 114 L CB 1.094 43.179 42.059 0.044 0.000 1.207 114 L HN 0.850 nan 8.230 nan 0.000 0.445 115 N N -1.279 117.441 118.700 0.033 0.000 3.717 115 N HA 0.054 4.794 4.740 0.000 0.000 0.329 115 N C 0.129 175.659 175.510 0.032 0.000 1.191 115 N CA 0.000 53.067 53.050 0.028 0.000 0.622 115 N CB 0.113 38.612 38.487 0.020 0.000 3.606 115 N HN 0.316 nan 8.380 nan 0.000 0.456 116 S N -1.439 114.278 115.700 0.028 0.000 2.475 116 S HA 0.283 4.753 4.470 0.000 0.000 0.224 116 S C 1.558 176.176 174.600 0.029 0.000 1.042 116 S CA 0.042 58.260 58.200 0.030 0.000 0.935 116 S CB 0.015 63.229 63.200 0.023 0.000 0.801 116 S HN 0.353 nan 8.310 nan 0.000 0.509 117 R N 0.811 121.326 120.500 0.025 0.000 2.210 117 R HA 0.375 4.716 4.340 0.000 0.000 0.203 117 R C -0.382 175.934 176.300 0.027 0.000 1.010 117 R CA 0.350 56.462 56.100 0.021 0.000 1.008 117 R CB 0.181 30.492 30.300 0.018 0.000 0.923 117 R HN 0.279 nan 8.270 nan 0.000 0.469 118 V N 0.317 120.253 119.914 0.037 0.000 2.482 118 V HA 0.777 4.897 4.120 0.000 0.000 0.295 118 V C -0.887 175.245 176.094 0.064 0.000 1.026 118 V CA -0.804 61.526 62.300 0.050 0.000 0.856 118 V CB 1.508 33.359 31.823 0.047 0.000 1.001 118 V HN 0.194 nan 8.190 nan 0.000 0.424 119 A N 3.524 126.399 122.820 0.091 0.000 2.587 119 A HA 0.931 5.252 4.320 0.000 0.000 0.293 119 A C -0.230 177.444 177.584 0.150 0.000 1.087 119 A CA -0.360 51.741 52.037 0.107 0.000 0.692 119 A CB 2.030 21.094 19.000 0.108 0.000 1.291 119 A HN 0.971 nan 8.150 nan 0.000 0.407 120 S N 0.120 115.892 115.700 0.121 0.000 2.652 120 S HA 0.715 5.186 4.470 0.000 0.000 0.270 120 S C -0.170 174.480 174.600 0.084 0.000 1.243 120 S CA -0.377 57.895 58.200 0.120 0.000 0.999 120 S CB 1.072 64.324 63.200 0.087 0.000 0.973 120 S HN 1.321 nan 8.310 nan 0.000 0.544 121 I N 0.885 121.463 120.570 0.012 0.000 2.525 121 I HA 0.504 4.674 4.170 0.000 0.000 0.301 121 I C -0.127 175.939 176.117 -0.084 0.000 0.992 121 I CA -0.258 60.948 61.300 -0.156 0.000 1.162 121 I CB 1.882 39.577 38.000 -0.509 0.000 1.332 121 I HN 0.777 nan 8.210 nan 0.000 0.458 122 S N 6.163 121.813 115.700 -0.085 0.000 2.601 122 S HA 0.537 5.008 4.470 0.000 0.000 0.271 122 S C -0.196 174.378 174.600 -0.044 0.000 1.305 122 S CA -0.607 57.566 58.200 -0.045 0.000 1.022 122 S CB 0.636 63.816 63.200 -0.035 0.000 0.940 122 S HN 0.481 nan 8.310 nan 0.000 0.525 123 L N 3.776 124.988 121.223 -0.018 0.000 2.418 123 L HA 0.390 4.730 4.340 0.000 0.000 0.265 123 L C -1.813 175.056 176.870 -0.003 0.000 1.143 123 L CA -1.928 52.912 54.840 0.001 0.000 0.809 123 L CB 0.436 42.504 42.059 0.015 0.000 1.124 123 L HN 0.399 nan 8.230 nan 0.000 0.456 124 P HA 0.191 nan 4.420 nan 0.000 0.276 124 P C -0.762 176.539 177.300 0.002 0.000 1.252 124 P CA -0.343 62.755 63.100 -0.003 0.000 0.802 124 P CB 0.952 32.651 31.700 -0.002 0.000 1.035 128 c N 1.571 120.146 118.600 -0.041 0.000 2.500 128 c HA 0.912 5.482 4.570 0.000 0.000 0.367 128 c C 1.357 175.387 174.090 -0.099 0.000 1.283 128 c CA 0.159 56.449 56.329 -0.066 0.000 2.456 128 c CB 0.333 42.808 42.510 -0.058 0.000 2.457 128 c HN 1.134 nan 8.230 nan 0.000 0.632 129 A N 1.522 124.246 122.820 -0.161 0.000 2.282 129 A HA 0.697 5.017 4.320 0.000 0.000 0.319 129 A C 0.302 177.779 177.584 -0.178 0.000 1.121 129 A CA -0.193 51.739 52.037 -0.175 0.000 0.836 129 A CB 0.415 19.273 19.000 -0.236 0.000 1.146 129 A HN 1.066 nan 8.150 nan 0.000 0.494 133 G N 0.218 108.978 108.800 -0.067 0.000 2.253 133 G HA2 -0.117 3.844 3.960 0.000 0.000 0.251 133 G HA3 -0.117 3.844 3.960 0.000 0.000 0.251 133 G C 0.585 175.446 174.900 -0.064 0.000 0.998 133 G CA 0.783 45.848 45.100 -0.058 0.000 0.621 133 G HN 1.777 nan 8.290 nan 0.000 0.524 134 T N 3.076 117.581 114.554 -0.082 0.000 2.928 134 T HA 0.425 4.776 4.350 0.000 0.000 0.305 134 T C 0.286 174.941 174.700 -0.074 0.000 1.035 134 T CA 0.265 62.317 62.100 -0.080 0.000 1.145 134 T CB 1.152 69.955 68.868 -0.108 0.000 0.963 134 T HN 0.298 nan 8.240 nan 0.000 0.545 135 Q N 1.629 121.399 119.800 -0.050 0.000 2.243 135 Q HA 0.420 4.760 4.340 0.000 0.000 0.252 135 Q C -0.536 175.447 176.000 -0.029 0.000 0.909 135 Q CA -0.230 55.554 55.803 -0.032 0.000 0.922 135 Q CB 1.364 30.100 28.738 -0.003 0.000 1.215 135 Q HN 0.720 nan 8.270 nan 0.000 0.427 136 c N 1.772 120.356 118.600 -0.027 0.000 2.848 136 c HA 0.655 5.225 4.570 0.000 0.000 0.317 136 c C -0.525 173.569 174.090 0.008 0.000 1.260 136 c CA -0.858 55.458 56.329 -0.022 0.000 1.656 136 c CB 1.504 43.983 42.510 -0.052 0.000 2.174 136 c HN 0.767 nan 8.230 nan 0.000 0.479 137 L N 2.140 123.374 121.223 0.020 0.000 2.305 137 L HA 0.730 5.070 4.340 0.000 0.000 0.284 137 L C -0.900 175.982 176.870 0.019 0.000 1.013 137 L CA -0.021 54.843 54.840 0.040 0.000 0.819 137 L CB 0.494 42.599 42.059 0.077 0.000 1.227 137 L HN 0.584 nan 8.230 nan 0.000 0.417 138 I N 4.222 124.786 120.570 -0.010 0.000 2.441 138 I HA 0.623 4.793 4.170 0.000 0.000 0.295 138 I C -0.286 175.795 176.117 -0.059 0.000 0.994 138 I CA -0.353 60.937 61.300 -0.018 0.000 1.144 138 I CB 1.955 39.943 38.000 -0.019 0.000 1.314 138 I HN 0.732 nan 8.210 nan 0.000 0.445 139 S N 3.385 119.046 115.700 -0.065 0.000 2.595 139 S HA 1.015 5.485 4.470 0.000 0.000 0.281 139 S C -0.496 173.991 174.600 -0.188 0.000 1.117 139 S CA -0.749 57.342 58.200 -0.182 0.000 0.873 139 S CB 2.539 65.596 63.200 -0.239 0.000 1.108 139 S HN 1.121 nan 8.310 nan 0.000 0.477 140 G N -0.330 108.271 108.800 -0.331 0.000 2.316 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 140 G C -1.475 173.228 174.900 -0.330 0.000 1.399 140 G CA -0.829 44.107 45.100 -0.273 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.288 122.538 121.300 -0.084 0.000 3.015 141 W HA 0.420 5.080 4.660 0.000 0.000 0.429 141 W C 0.975 177.517 176.519 0.039 0.000 0.976 141 W CA -0.152 57.107 57.345 -0.143 0.000 2.086 141 W CB 0.913 30.081 29.460 -0.486 0.000 1.125 141 W HN 0.801 nan 8.180 nan 0.000 0.721 142 G N 1.103 110.069 108.800 0.277 0.000 2.588 142 G HA2 -0.018 3.943 3.960 0.000 0.000 0.281 142 G HA3 -0.018 3.943 3.960 0.000 0.000 0.281 142 G C 0.040 175.041 174.900 0.169 0.000 1.236 142 G CA -0.449 44.848 45.100 0.328 0.000 0.969 142 G HN -0.027 nan 8.290 nan 0.000 0.504 143 N N -0.952 117.760 118.700 0.020 0.000 2.294 143 N HA -0.033 4.707 4.740 0.000 0.000 0.248 143 N C 1.448 176.878 175.510 -0.132 0.000 1.242 143 N CA 0.959 53.818 53.050 -0.319 0.000 0.848 143 N CB 0.791 39.062 38.487 -0.360 0.000 1.084 143 N HN 0.480 nan 8.380 nan 0.000 0.457 144 T N -0.995 113.473 114.554 -0.145 0.000 3.054 144 T HA 0.275 4.625 4.350 0.000 0.000 0.255 144 T C 0.175 174.837 174.700 -0.063 0.000 1.035 144 T CA -0.024 62.034 62.100 -0.070 0.000 0.941 144 T CB 0.063 68.903 68.868 -0.048 0.000 1.026 144 T HN 0.359 nan 8.240 nan 0.000 0.533 145 K N 1.222 121.570 120.400 -0.088 0.000 2.259 145 K HA 0.506 4.826 4.320 0.000 0.000 0.252 145 K C 0.549 177.123 176.600 -0.044 0.000 0.936 145 K CA -0.429 55.823 56.287 -0.058 0.000 0.810 145 K CB 2.005 34.466 32.500 -0.064 0.000 1.143 145 K HN 0.103 nan 8.250 nan 0.000 0.427 146 S N -0.298 115.391 115.700 -0.019 0.000 2.470 146 S HA -0.002 4.469 4.470 0.000 0.000 0.222 146 S C 0.586 175.187 174.600 0.002 0.000 1.024 146 S CA -0.046 58.153 58.200 -0.002 0.000 0.931 146 S CB 0.231 63.437 63.200 0.010 0.000 0.791 146 S HN 0.350 nan 8.310 nan 0.000 0.513 147 S N 1.812 117.509 115.700 -0.004 0.000 2.252 147 S HA 0.733 5.204 4.470 0.000 0.000 0.180 147 S C 0.285 174.881 174.600 -0.006 0.000 1.534 147 S CA -0.259 57.941 58.200 0.001 0.000 1.141 147 S CB 0.410 63.612 63.200 0.003 0.000 1.122 147 S HN 0.988 nan 8.310 nan 0.000 0.475 148 G N 1.591 110.387 108.800 -0.008 0.000 2.371 148 G HA2 0.126 4.086 3.960 0.000 0.000 0.663 148 G HA3 0.126 4.086 3.960 0.000 0.000 0.663 148 G C -0.706 174.168 174.900 -0.043 0.000 1.311 148 G CA -0.583 44.511 45.100 -0.010 0.000 0.985 148 G HN 0.701 nan 8.290 nan 0.000 0.566 149 T N -2.150 112.377 114.554 -0.046 0.000 2.807 149 T HA 0.772 5.123 4.350 0.000 0.000 0.279 149 T C -0.265 174.339 174.700 -0.159 0.000 0.993 149 T CA -0.036 61.972 62.100 -0.153 0.000 0.970 149 T CB 1.969 70.833 68.868 -0.006 0.000 0.950 149 T HN 1.768 nan 8.240 nan 0.000 0.441 150 S N 2.075 117.588 115.700 -0.311 0.000 2.737 150 S HA 0.500 4.970 4.470 0.000 0.000 0.269 150 S C -1.675 172.782 174.600 -0.238 0.000 1.150 150 S CA -0.730 57.385 58.200 -0.143 0.000 1.077 150 S CB 0.231 63.383 63.200 -0.079 0.000 1.075 150 S HN 0.631 nan 8.310 nan 0.000 0.476 151 Y N 4.763 125.100 120.300 0.060 0.000 2.330 151 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 151 Y C -1.498 174.446 175.900 0.074 0.000 1.036 151 Y CA -1.505 56.642 58.100 0.079 0.000 1.125 151 Y CB 1.039 39.555 38.460 0.093 0.000 1.194 151 Y HN 0.499 nan 8.280 nan 0.000 0.469 152 P HA 0.202 nan 4.420 nan 0.000 0.280 152 P C -0.541 176.878 177.300 0.198 0.000 1.272 152 P CA -0.331 62.864 63.100 0.159 0.000 0.819 152 P CB 1.832 33.601 31.700 0.115 0.000 1.122 153 D N -0.806 119.690 120.400 0.160 0.000 2.262 153 D HA 0.034 4.674 4.640 0.000 0.000 0.212 153 D C 0.835 177.284 176.300 0.248 0.000 0.964 153 D CA 0.899 54.987 54.000 0.147 0.000 0.875 153 D CB 0.306 41.162 40.800 0.093 0.000 0.996 153 D HN 0.265 nan 8.370 nan 0.000 0.497 154 V N -0.419 119.634 119.914 0.232 0.000 2.966 154 V HA 0.437 4.558 4.120 0.000 0.000 0.317 154 V C 0.059 176.204 176.094 0.085 0.000 1.070 154 V CA -1.237 61.211 62.300 0.247 0.000 1.008 154 V CB 1.749 33.637 31.823 0.108 0.000 1.070 154 V HN -0.122 nan 8.190 nan 0.000 0.457 155 L N 2.924 124.064 121.223 -0.139 0.000 2.455 155 L HA 0.385 4.725 4.340 0.000 0.000 0.272 155 L C 0.204 176.820 176.870 -0.423 0.000 1.174 155 L CA 0.707 55.115 54.840 -0.720 0.000 0.869 155 L CB -0.127 41.484 42.059 -0.746 0.000 1.130 155 L HN 0.739 nan 8.230 nan 0.000 0.474 156 K N 4.028 124.158 120.400 -0.451 0.000 2.156 156 K HA 0.541 4.862 4.320 0.000 0.000 0.250 156 K C -1.081 175.268 176.600 -0.419 0.000 0.955 156 K CA -0.457 55.625 56.287 -0.342 0.000 0.855 156 K CB 1.732 34.094 32.500 -0.229 0.000 1.101 156 K HN 0.593 nan 8.250 nan 0.000 0.434 157 c N 1.585 119.838 118.600 -0.578 0.000 2.707 157 c HA 0.702 5.273 4.570 0.000 0.000 0.313 157 c C -0.960 172.740 174.090 -0.650 0.000 1.209 157 c CA -0.801 55.123 56.329 -0.674 0.000 1.635 157 c CB 1.372 43.333 42.510 -0.916 0.000 2.206 157 c HN 0.762 nan 8.230 nan 0.000 0.485 158 L N 2.741 123.794 121.223 -0.283 0.000 2.482 158 L HA 0.572 4.912 4.340 0.000 0.000 0.263 158 L C -1.241 175.684 176.870 0.090 0.000 0.957 158 L CA -0.169 54.653 54.840 -0.031 0.000 0.836 158 L CB 1.381 43.449 42.059 0.014 0.000 1.324 158 L HN 0.461 nan 8.230 nan 0.000 0.406 159 K N 3.688 124.211 120.400 0.205 0.000 2.213 159 K HA 0.876 5.196 4.320 0.000 0.000 0.270 159 K C -1.005 175.722 176.600 0.212 0.000 1.002 159 K CA -0.313 56.082 56.287 0.180 0.000 0.868 159 K CB 1.720 34.336 32.500 0.193 0.000 1.093 159 K HN 0.760 nan 8.250 nan 0.000 0.454 160 A N 4.886 127.763 122.820 0.095 0.000 2.486 160 A HA 0.648 4.968 4.320 0.000 0.000 0.300 160 A C -2.738 174.776 177.584 -0.117 0.000 1.048 160 A CA -1.447 50.573 52.037 -0.028 0.000 0.696 160 A CB 1.856 20.844 19.000 -0.020 0.000 1.278 160 A HN 0.381 nan 8.150 nan 0.000 0.405 161 P HA 0.489 nan 4.420 nan 0.000 0.284 161 P C -0.597 176.631 177.300 -0.120 0.000 1.258 161 P CA -0.327 62.681 63.100 -0.153 0.000 0.824 161 P CB 0.993 32.597 31.700 -0.160 0.000 1.038 162 I N 2.238 122.754 120.570 -0.089 0.000 2.529 162 I HA 0.140 4.311 4.170 0.000 0.000 0.284 162 I C 0.951 177.050 176.117 -0.030 0.000 1.082 162 I CA -0.413 60.862 61.300 -0.043 0.000 1.406 162 I CB 0.259 38.149 38.000 -0.183 0.000 1.405 162 I HN 0.137 nan 8.210 nan 0.000 0.548 163 L N 4.738 125.979 121.223 0.031 0.000 2.431 163 L HA 0.362 4.702 4.340 0.000 0.000 0.260 163 L C 0.676 177.560 176.870 0.024 0.000 1.098 163 L CA -0.641 54.207 54.840 0.014 0.000 0.800 163 L CB 1.198 43.275 42.059 0.030 0.000 1.210 163 L HN 0.650 nan 8.230 nan 0.000 0.465 164 S N -1.732 113.976 115.700 0.013 0.000 2.603 164 S HA 0.018 4.489 4.470 0.000 0.000 0.268 164 S C 0.453 175.076 174.600 0.038 0.000 1.317 164 S CA -0.549 57.660 58.200 0.015 0.000 1.012 164 S CB 1.427 64.630 63.200 0.006 0.000 0.926 164 S HN 0.713 nan 8.310 nan 0.000 0.539 165 D N 1.514 121.937 120.400 0.039 0.000 2.149 165 D HA -0.158 4.482 4.640 0.000 0.000 0.198 165 D C 2.078 178.408 176.300 0.049 0.000 0.990 165 D CA 1.947 55.980 54.000 0.056 0.000 0.839 165 D CB -0.268 40.560 40.800 0.047 0.000 0.948 165 D HN 0.657 nan 8.370 nan 0.000 0.460 166 S N -1.098 114.621 115.700 0.032 0.000 2.383 166 S HA -0.111 4.360 4.470 0.000 0.000 0.227 166 S C 2.143 176.757 174.600 0.024 0.000 1.026 166 S CA 1.081 59.297 58.200 0.027 0.000 0.981 166 S CB -0.374 62.836 63.200 0.017 0.000 0.818 166 S HN 0.120 nan 8.310 nan 0.000 0.472 167 S N 0.721 116.433 115.700 0.021 0.000 2.387 167 S HA -0.067 4.404 4.470 0.000 0.000 0.226 167 S C 2.131 176.741 174.600 0.018 0.000 1.026 167 S CA 0.827 59.033 58.200 0.011 0.000 0.972 167 S CB -0.811 62.393 63.200 0.007 0.000 0.814 167 S HN 0.742 nan 8.310 nan 0.000 0.477 168 c N 2.343 120.973 118.600 0.051 0.000 2.436 168 c HA -0.033 4.537 4.570 0.000 0.000 0.277 168 c C 2.502 176.659 174.090 0.110 0.000 1.241 168 c CA 0.989 57.374 56.329 0.094 0.000 1.721 168 c CB -1.043 41.539 42.510 0.120 0.000 2.043 168 c HN 0.527 nan 8.230 nan 0.000 0.472 169 K N 0.167 120.624 120.400 0.095 0.000 2.147 169 K HA -0.118 4.202 4.320 0.000 0.000 0.205 169 K C 2.359 178.995 176.600 0.061 0.000 1.049 169 K CA 1.471 57.817 56.287 0.099 0.000 0.936 169 K CB -0.317 32.230 32.500 0.078 0.000 0.722 169 K HN 0.482 nan 8.250 nan 0.000 0.446 170 S N 0.403 116.117 115.700 0.024 0.000 2.402 170 S HA -0.069 4.402 4.470 0.000 0.000 0.229 170 S C 1.932 176.501 174.600 -0.052 0.000 1.021 170 S CA 1.028 59.224 58.200 -0.005 0.000 0.974 170 S CB -0.047 63.146 63.200 -0.011 0.000 0.800 170 S HN 0.389 nan 8.310 nan 0.000 0.484 171 A N -0.414 122.342 122.820 -0.106 0.000 1.930 171 A HA 0.175 4.495 4.320 0.000 0.000 0.215 171 A C 0.392 177.692 177.584 -0.474 0.000 1.176 171 A CA 0.790 52.630 52.037 -0.330 0.000 0.632 171 A CB -0.299 18.422 19.000 -0.464 0.000 0.819 171 A HN 0.596 nan 8.150 nan 0.000 0.445 172 Y N 0.418 120.756 120.300 0.063 0.000 2.562 172 Y HA 0.294 4.844 4.550 0.000 0.000 0.363 172 Y C -2.543 173.420 175.900 0.105 0.000 0.991 172 Y CA -3.542 54.629 58.100 0.119 0.000 1.121 172 Y CB 0.299 38.876 38.460 0.195 0.000 1.159 172 Y HN 0.172 nan 8.280 nan 0.000 0.651 173 P HA 0.053 nan 4.420 nan 0.000 0.264 173 P C 1.063 178.434 177.300 0.118 0.000 1.193 173 P CA 1.372 64.539 63.100 0.112 0.000 0.763 173 P CB 1.249 32.987 31.700 0.064 0.000 0.810 174 G N 3.506 112.365 108.800 0.099 0.000 2.189 174 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 174 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 174 G C 0.708 175.657 174.900 0.083 0.000 0.975 174 G CA 0.523 45.668 45.100 0.074 0.000 0.644 174 G HN 0.589 nan 8.290 nan 0.000 0.537 175 Q N -0.736 119.151 119.800 0.145 0.000 2.246 175 Q HA 0.372 4.713 4.340 0.000 0.000 0.222 175 Q C 0.655 176.790 176.000 0.225 0.000 0.851 175 Q CA -0.092 55.798 55.803 0.146 0.000 0.945 175 Q CB 1.013 29.874 28.738 0.205 0.000 1.122 175 Q HN 0.509 nan 8.270 nan 0.000 0.508 176 I N 2.565 123.266 120.570 0.219 0.000 2.304 176 I HA 0.156 4.326 4.170 0.000 0.000 0.291 176 I C 0.872 177.070 176.117 0.136 0.000 1.018 176 I CA 0.022 61.444 61.300 0.204 0.000 1.260 176 I CB 0.593 38.702 38.000 0.183 0.000 1.390 176 I HN 0.075 nan 8.210 nan 0.000 0.475 177 T N 1.659 116.289 114.554 0.128 0.000 2.880 177 T HA 0.258 4.608 4.350 0.000 0.000 0.279 177 T C 1.144 175.896 174.700 0.086 0.000 0.990 177 T CA -0.281 61.870 62.100 0.085 0.000 0.938 177 T CB 1.066 69.975 68.868 0.067 0.000 1.206 177 T HN 0.550 nan 8.240 nan 0.000 0.573 178 S N -0.183 115.552 115.700 0.059 0.000 2.607 178 S HA 0.044 4.514 4.470 0.000 0.000 0.224 178 S C 0.800 175.439 174.600 0.065 0.000 0.969 178 S CA -0.293 57.939 58.200 0.054 0.000 0.927 178 S CB -0.576 62.636 63.200 0.020 0.000 0.772 178 S HN 0.677 nan 8.310 nan 0.000 0.533 179 N N 0.998 119.751 118.700 0.088 0.000 2.273 179 N HA 0.400 5.140 4.740 0.000 0.000 0.231 179 N C -0.491 175.136 175.510 0.195 0.000 1.134 179 N CA 0.203 53.335 53.050 0.135 0.000 0.856 179 N CB 0.338 38.924 38.487 0.165 0.000 1.068 179 N HN 0.506 nan 8.380 nan 0.000 0.510 180 M N 0.138 119.842 119.600 0.174 0.000 2.631 180 M HA 0.522 5.002 4.480 0.000 0.000 0.288 180 M C -1.340 175.084 176.300 0.207 0.000 1.260 180 M CA -1.019 54.361 55.300 0.135 0.000 0.842 180 M CB 2.660 35.319 32.600 0.099 0.000 1.743 180 M HN -0.023 nan 8.290 nan 0.000 0.461 181 F N -1.441 118.551 119.950 0.071 0.000 2.668 181 F HA 0.821 5.348 4.527 -0.000 0.000 0.309 181 F C -1.674 174.178 175.800 0.086 0.000 1.117 181 F CA -1.178 56.862 58.000 0.068 0.000 0.951 181 F CB 0.843 39.882 39.000 0.066 0.000 1.323 181 F HN 0.527 nan 8.300 nan 0.000 0.451 182 c N 2.102 120.881 118.600 0.299 0.000 2.391 182 c HA 0.955 5.526 4.570 0.000 0.000 0.339 182 c C -0.012 174.283 174.090 0.342 0.000 1.205 182 c CA -0.168 56.284 56.329 0.204 0.000 1.937 182 c CB 0.775 43.367 42.510 0.137 0.000 2.341 182 c HN 1.072 nan 8.230 nan 0.000 0.516 183 A N 2.021 125.020 122.820 0.299 0.000 2.476 183 A HA 0.639 4.960 4.320 0.000 0.000 0.280 183 A C -1.452 176.185 177.584 0.089 0.000 1.081 183 A CA -0.383 51.743 52.037 0.150 0.000 0.753 183 A CB 0.279 19.281 19.000 0.003 0.000 1.248 183 A HN 0.791 nan 8.150 nan 0.000 0.424 184 Y N 2.869 123.202 120.300 0.055 0.000 2.365 184 Y HA 0.281 4.832 4.550 0.001 0.000 0.340 184 Y C 1.310 177.227 175.900 0.028 0.000 1.016 184 Y CA -0.329 57.793 58.100 0.037 0.000 1.196 184 Y CB 0.946 39.425 38.460 0.033 0.000 1.167 184 Y HN 0.642 nan 8.280 nan 0.000 0.509 185 L N 2.363 123.661 121.223 0.125 0.000 2.291 185 L HA -0.135 4.205 4.340 0.000 0.000 0.214 185 L C 2.180 179.096 176.870 0.076 0.000 1.120 185 L CA 0.815 55.697 54.840 0.070 0.000 0.799 185 L CB -0.183 41.895 42.059 0.032 0.000 0.925 185 L HN 0.727 nan 8.230 nan 0.000 0.446 186 E N 1.194 121.459 120.200 0.108 0.000 2.427 186 E HA -0.001 4.349 4.350 0.000 0.000 0.196 186 E C 0.812 177.445 176.600 0.055 0.000 1.028 186 E CA 0.790 57.231 56.400 0.068 0.000 0.864 186 E CB -0.003 29.733 29.700 0.061 0.000 0.813 186 E HN 0.281 nan 8.360 nan 0.000 0.514 187 G N 2.003 110.851 108.800 0.081 0.000 3.292 187 G HA2 -0.209 3.752 3.960 0.000 0.000 0.636 187 G HA3 -0.209 3.752 3.960 0.000 0.000 0.636 187 G C -0.720 174.196 174.900 0.026 0.000 1.069 187 G CA -0.189 44.946 45.100 0.057 0.000 0.890 187 G HN 0.219 nan 8.290 nan 0.000 0.427 188 K N 0.462 120.852 120.400 -0.018 0.000 7.323 188 K HA -0.020 4.300 4.320 0.000 0.000 0.689 188 K C -0.367 176.319 176.600 0.144 0.000 2.565 188 K CA 1.460 57.748 56.287 0.002 0.000 1.883 188 K CB -0.146 32.241 32.500 -0.189 0.000 1.982 188 K HN 1.074 nan 8.250 nan 0.000 0.295 189 D N -0.184 120.289 120.400 0.121 0.000 2.764 189 D HA 0.288 4.929 4.640 0.000 0.000 0.293 189 D C -1.104 175.267 176.300 0.118 0.000 1.287 189 D CA 0.172 54.261 54.000 0.150 0.000 0.768 189 D CB 1.181 42.054 40.800 0.122 0.000 1.288 189 D HN 0.360 nan 8.370 nan 0.000 0.426 190 S N -0.538 115.248 115.700 0.143 0.000 2.693 190 S HA 0.793 5.263 4.470 0.000 0.000 0.276 190 S C 0.022 174.676 174.600 0.091 0.000 1.192 190 S CA -0.512 57.764 58.200 0.126 0.000 0.994 190 S CB 1.543 64.862 63.200 0.197 0.000 1.012 190 S HN 0.724 nan 8.310 nan 0.000 0.550 191 c N -0.357 118.298 118.600 0.092 0.000 3.316 191 c HA 0.542 5.112 4.570 0.000 0.000 0.360 191 c C -1.283 172.886 174.090 0.132 0.000 1.560 191 c CA -0.494 55.887 56.329 0.086 0.000 1.229 191 c CB 0.899 43.439 42.510 0.051 0.000 1.823 191 c HN 0.999 nan 8.230 nan 0.000 0.440 192 Q N 0.620 120.507 119.800 0.145 0.000 2.304 192 Q HA 0.414 4.754 4.340 0.000 0.000 0.301 192 Q C 0.993 177.182 176.000 0.315 0.000 1.063 192 Q CA 2.247 58.181 55.803 0.219 0.000 0.947 192 Q CB 0.217 29.092 28.738 0.228 0.000 1.201 192 Q HN 1.520 nan 8.270 nan 0.000 0.389 193 G N 2.457 111.449 108.800 0.320 0.000 2.254 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 193 G C 0.523 175.649 174.900 0.377 0.000 1.003 193 G CA 0.158 45.496 45.100 0.397 0.000 0.622 193 G HN 0.629 nan 8.290 nan 0.000 0.507 194 D N 1.030 121.591 120.400 0.269 0.000 2.346 194 D HA 0.203 4.843 4.640 0.000 0.000 0.206 194 D C 1.366 177.770 176.300 0.175 0.000 1.001 194 D CA 0.691 54.820 54.000 0.214 0.000 0.871 194 D CB 0.103 40.997 40.800 0.158 0.000 0.943 194 D HN 0.341 nan 8.370 nan 0.000 0.518 195 S N -0.395 115.408 115.700 0.171 0.000 2.599 195 S HA 0.226 4.696 4.470 0.000 0.000 0.303 195 S C 1.566 176.185 174.600 0.030 0.000 1.267 195 S CA 0.994 59.273 58.200 0.132 0.000 1.055 195 S CB 0.687 64.003 63.200 0.194 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.297 111.099 108.800 0.004 0.000 2.253 196 G HA2 -0.202 3.759 3.960 0.000 0.000 0.251 196 G HA3 -0.202 3.759 3.960 0.000 0.000 0.251 196 G C 0.447 175.378 174.900 0.052 0.000 0.998 196 G CA 0.065 45.154 45.100 -0.019 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.833 109.689 108.800 0.093 0.000 2.616 197 G HA2 0.610 4.570 3.960 0.000 0.000 0.268 197 G HA3 0.610 4.570 3.960 0.000 0.000 0.268 197 G C -1.938 173.042 174.900 0.133 0.000 1.213 197 G CA -0.247 44.924 45.100 0.118 0.000 0.926 197 G HN 0.364 nan 8.290 nan 0.000 0.523 198 P HA 0.361 nan 4.420 nan 0.000 0.281 198 P C -0.861 176.502 177.300 0.105 0.000 1.249 198 P CA -0.465 62.723 63.100 0.147 0.000 0.810 198 P CB 1.898 33.742 31.700 0.240 0.000 1.008 199 V N 3.120 123.077 119.914 0.072 0.000 2.419 199 V HA 0.213 4.333 4.120 0.000 0.000 0.287 199 V C 0.046 176.155 176.094 0.025 0.000 1.017 199 V CA -0.618 61.688 62.300 0.009 0.000 0.844 199 V CB 1.837 33.639 31.823 -0.033 0.000 1.011 199 V HN 0.263 nan 8.190 nan 0.000 0.429 200 V N 3.992 123.912 119.914 0.011 0.000 2.459 200 V HA 0.542 4.662 4.120 0.000 0.000 0.295 200 V C -0.245 175.834 176.094 -0.024 0.000 1.029 200 V CA -0.330 61.951 62.300 -0.032 0.000 0.874 200 V CB 1.812 33.600 31.823 -0.059 0.000 0.985 200 V HN 0.962 nan 8.190 nan 0.000 0.438 201 c N 2.387 120.961 118.600 -0.045 0.000 2.431 201 c HA 0.516 5.086 4.570 0.000 0.000 0.321 201 c C 0.868 174.931 174.090 -0.045 0.000 1.202 201 c CA -0.844 55.457 56.329 -0.047 0.000 1.398 201 c CB 0.784 43.247 42.510 -0.077 0.000 2.047 201 c HN 1.012 nan 8.230 nan 0.000 0.465 202 S N 1.255 116.937 115.700 -0.031 0.000 3.549 202 S HA -0.128 4.342 4.470 0.000 0.000 0.366 202 S C 1.256 175.838 174.600 -0.030 0.000 1.012 202 S CA 1.609 59.794 58.200 -0.026 0.000 1.141 202 S CB -1.500 61.681 63.200 -0.032 0.000 0.910 202 S HN 2.454 nan 8.310 nan 0.000 0.471 203 G N -0.760 108.020 108.800 -0.032 0.000 2.155 203 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 203 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 203 G C 0.033 174.883 174.900 -0.082 0.000 0.983 203 G CA 0.953 46.024 45.100 -0.049 0.000 0.676 203 G HN 0.588 nan 8.290 nan 0.000 0.528 210 Q N 2.410 122.237 119.800 0.045 0.000 2.396 210 Q HA 0.509 4.849 4.340 0.000 0.000 0.220 210 Q C 0.599 176.776 176.000 0.295 0.000 0.900 210 Q CA 0.849 56.708 55.803 0.093 0.000 0.925 210 Q CB 1.790 30.508 28.738 -0.033 0.000 1.065 210 Q HN 0.774 nan 8.270 nan 0.000 0.535 211 G N 0.101 109.081 108.800 0.300 0.000 2.694 211 G HA2 0.701 4.661 3.960 0.000 0.000 0.290 211 G HA3 0.701 4.661 3.960 0.000 0.000 0.290 211 G C -1.338 173.675 174.900 0.189 0.000 1.386 211 G CA -0.558 44.744 45.100 0.337 0.000 0.872 211 G HN 0.014 nan 8.290 nan 0.000 0.475 212 I N 0.465 121.140 120.570 0.175 0.000 2.533 212 I HA 0.253 4.423 4.170 0.000 0.000 0.290 212 I C -0.156 176.084 176.117 0.205 0.000 1.056 212 I CA -1.061 60.330 61.300 0.151 0.000 1.057 212 I CB 2.457 40.507 38.000 0.082 0.000 1.240 212 I HN 0.144 nan 8.210 nan 0.000 0.423 213 V N 4.962 125.015 119.914 0.231 0.000 2.493 213 V HA -0.008 4.112 4.120 0.000 0.000 0.292 213 V C 0.810 176.931 176.094 0.045 0.000 1.016 213 V CA 0.745 63.141 62.300 0.161 0.000 1.097 213 V CB 0.764 32.704 31.823 0.194 0.000 0.947 213 V HN 0.973 nan 8.190 nan 0.000 0.479 214 S N 5.020 120.644 115.700 -0.127 0.000 3.142 214 S HA 0.355 4.826 4.470 0.000 0.000 0.223 214 S C -0.014 174.671 174.600 0.143 0.000 0.939 214 S CA -0.010 58.249 58.200 0.100 0.000 0.826 214 S CB 0.528 63.771 63.200 0.071 0.000 0.823 214 S HN 0.872 nan 8.310 nan 0.000 0.612 215 W N -0.161 120.976 121.300 -0.271 0.000 2.923 215 W HA 0.651 5.311 4.660 -0.000 0.000 0.373 215 W C -0.403 175.933 176.519 -0.304 0.000 1.205 215 W CA -0.492 56.699 57.345 -0.257 0.000 1.180 215 W CB 0.310 29.615 29.460 -0.260 0.000 1.477 215 W HN 0.562 nan 8.180 nan 0.000 0.581 216 G N 0.084 108.916 108.800 0.053 0.000 2.430 216 G HA2 0.425 4.386 3.960 0.000 0.000 0.300 216 G HA3 0.425 4.386 3.960 0.000 0.000 0.300 216 G C -2.081 172.922 174.900 0.172 0.000 1.330 216 G CA -0.296 44.736 45.100 -0.114 0.000 0.813 216 G HN 0.640 nan 8.290 nan 0.000 0.487 220 c N 1.113 119.749 118.600 0.059 0.000 3.290 220 c HA 0.798 5.368 4.570 0.000 0.000 0.206 220 c C -0.424 173.697 174.090 0.052 0.000 1.639 220 c CA -0.628 55.734 56.329 0.055 0.000 1.408 220 c CB -1.022 41.514 42.510 0.043 0.000 2.197 220 c HN 0.587 nan 8.230 nan 0.000 0.508 221 Q N 0.320 120.155 119.800 0.057 0.000 2.889 221 Q HA 0.167 4.507 4.340 0.000 0.000 0.262 221 Q C -1.057 174.967 176.000 0.040 0.000 0.966 221 Q CA -0.446 55.383 55.803 0.044 0.000 0.858 221 Q CB 1.049 29.815 28.738 0.046 0.000 1.845 221 Q HN 0.584 nan 8.270 nan 0.000 0.464 222 K N 1.006 121.422 120.400 0.027 0.000 2.436 222 K HA 0.084 4.404 4.320 0.000 0.000 0.275 222 K C -0.009 176.591 176.600 0.001 0.000 0.999 222 K CA 0.943 57.242 56.287 0.021 0.000 0.980 222 K CB 0.075 32.584 32.500 0.014 0.000 0.919 222 K HN 0.686 nan 8.250 nan 0.000 0.484 223 N N 1.274 119.971 118.700 -0.006 0.000 2.732 223 N HA -0.175 4.565 4.740 0.000 0.000 0.250 223 N C -1.209 174.233 175.510 -0.114 0.000 1.097 223 N CA 0.872 53.891 53.050 -0.051 0.000 0.812 223 N CB -0.294 38.158 38.487 -0.058 0.000 1.148 223 N HN 0.474 nan 8.380 nan 0.000 0.572 224 K N 0.082 120.445 120.400 -0.062 0.000 2.679 224 K HA 0.291 4.611 4.320 0.000 0.000 0.188 224 K C -2.429 174.219 176.600 0.080 0.000 1.055 224 K CA -1.314 54.933 56.287 -0.066 0.000 1.006 224 K CB 1.317 33.839 32.500 0.036 0.000 1.317 224 K HN 0.133 nan 8.250 nan 0.000 0.584 225 P HA 0.072 nan 4.420 nan 0.000 0.274 225 P C 0.408 177.772 177.300 0.107 0.000 1.260 225 P CA -0.176 62.993 63.100 0.116 0.000 0.793 225 P CB 0.814 32.569 31.700 0.091 0.000 1.048 226 G N -0.913 107.922 108.800 0.059 0.000 2.476 226 G HA2 0.498 4.458 3.960 0.000 0.000 0.286 226 G HA3 0.498 4.458 3.960 0.000 0.000 0.286 226 G C -0.902 173.700 174.900 -0.497 0.000 1.177 226 G CA -0.501 44.464 45.100 -0.225 0.000 0.870 226 G HN 0.341 nan 8.290 nan 0.000 0.528 227 V N 0.872 120.145 119.914 -1.068 0.000 2.555 227 V HA 0.499 4.619 4.120 0.000 0.000 0.302 227 V C -1.118 174.189 176.094 -1.312 0.000 1.038 227 V CA -0.668 60.957 62.300 -1.125 0.000 0.887 227 V CB 1.113 31.863 31.823 -1.788 0.000 0.991 227 V HN 0.649 nan 8.190 nan 0.000 0.434 228 Y N 0.552 120.443 120.300 -0.682 0.000 2.499 228 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 228 Y C 0.763 176.366 175.900 -0.495 0.000 0.987 228 Y CA -0.893 56.815 58.100 -0.654 0.000 1.044 228 Y CB 1.863 39.678 38.460 -1.076 0.000 1.245 228 Y HN 0.530 nan 8.280 nan 0.000 0.461 229 T N 2.544 117.049 114.554 -0.082 0.000 2.870 229 T HA 0.064 4.415 4.350 0.000 0.000 0.300 229 T C 0.032 174.849 174.700 0.194 0.000 0.989 229 T CA -0.528 61.610 62.100 0.064 0.000 1.139 229 T CB 0.208 69.103 68.868 0.044 0.000 0.920 229 T HN 0.393 nan 8.240 nan 0.000 0.537 230 K N 4.045 124.648 120.400 0.339 0.000 2.150 230 K HA 0.201 4.522 4.320 0.000 0.000 0.261 230 K C 1.051 177.901 176.600 0.418 0.000 1.127 230 K CA -0.322 56.247 56.287 0.470 0.000 0.989 230 K CB -0.134 32.599 32.500 0.388 0.000 1.475 230 K HN 0.390 nan 8.250 nan 0.000 0.391 231 V N 3.084 123.226 119.914 0.381 0.000 2.453 231 V HA -0.373 3.747 4.120 0.000 0.000 0.252 231 V C 2.357 178.617 176.094 0.276 0.000 1.068 231 V CA 2.002 64.512 62.300 0.350 0.000 1.070 231 V CB -1.088 30.872 31.823 0.228 0.000 0.664 231 V HN 0.991 nan 8.190 nan 0.000 0.461 232 c N 0.337 119.038 118.600 0.169 0.000 2.409 232 c HA -0.090 4.480 4.570 0.000 0.000 0.284 232 c C 2.246 176.361 174.090 0.041 0.000 1.354 232 c CA 0.672 57.051 56.329 0.084 0.000 1.787 232 c CB -1.686 40.843 42.510 0.032 0.000 1.900 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N 0.101 118.796 118.700 -0.008 0.000 2.494 233 N HA 0.045 4.786 4.740 0.000 0.000 0.182 233 N C 0.671 175.944 175.510 -0.394 0.000 1.076 233 N CA 0.960 53.859 53.050 -0.251 0.000 0.908 233 N CB -0.359 37.846 38.487 -0.469 0.000 0.967 233 N HN 0.776 nan 8.380 nan 0.000 0.449 234 Y N -1.095 119.273 120.300 0.113 0.000 2.531 234 Y HA 0.264 4.814 4.550 0.001 0.000 0.249 234 Y C 1.779 177.818 175.900 0.231 0.000 1.168 234 Y CA -0.300 57.925 58.100 0.208 0.000 1.226 234 Y CB 0.202 38.803 38.460 0.235 0.000 1.177 234 Y HN -0.212 nan 8.280 nan 0.000 0.527 235 V N -0.074 119.981 119.914 0.234 0.000 2.287 235 V HA -0.327 3.793 4.120 0.000 0.000 0.248 235 V C 2.193 178.360 176.094 0.123 0.000 1.053 235 V CA 2.568 64.960 62.300 0.153 0.000 1.027 235 V CB -0.866 31.009 31.823 0.086 0.000 0.646 235 V HN 0.551 nan 8.190 nan 0.000 0.447 236 S N -1.180 114.593 115.700 0.123 0.000 2.383 236 S HA -0.274 4.196 4.470 0.000 0.000 0.227 236 S C 1.614 176.285 174.600 0.117 0.000 1.026 236 S CA 1.465 59.718 58.200 0.088 0.000 0.981 236 S CB -0.814 62.434 63.200 0.080 0.000 0.818 236 S HN 0.735 nan 8.310 nan 0.000 0.472 237 W N 2.516 123.855 121.300 0.065 0.000 2.355 237 W HA 0.016 4.677 4.660 0.001 0.000 0.309 237 W C 1.797 178.331 176.519 0.026 0.000 1.206 237 W CA 1.019 58.414 57.345 0.084 0.000 1.284 237 W CB -0.513 29.086 29.460 0.232 0.000 1.145 237 W HN 0.204 nan 8.180 nan 0.000 0.502 238 I N 0.830 121.406 120.570 0.010 0.000 2.127 238 I HA -0.371 3.799 4.170 0.000 0.000 0.241 238 I C 2.449 178.339 176.117 -0.378 0.000 1.075 238 I CA 1.900 63.028 61.300 -0.287 0.000 1.334 238 I CB -0.689 37.308 38.000 -0.005 0.000 1.040 238 I HN -0.047 nan 8.210 nan 0.000 0.405 239 K N 0.395 120.670 120.400 -0.208 0.000 2.032 239 K HA -0.243 4.077 4.320 0.000 0.000 0.209 239 K C 2.175 178.625 176.600 -0.249 0.000 1.048 239 K CA 1.580 57.742 56.287 -0.207 0.000 0.927 239 K CB -0.219 32.219 32.500 -0.104 0.000 0.712 239 K HN 0.414 nan 8.250 nan 0.000 0.441 240 Q N -0.181 119.480 119.800 -0.232 0.000 2.079 240 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 240 Q C 2.096 177.904 176.000 -0.320 0.000 0.974 240 Q CA 1.638 57.311 55.803 -0.216 0.000 0.840 240 Q CB -0.031 28.625 28.738 -0.138 0.000 0.898 240 Q HN 0.298 nan 8.270 nan 0.000 0.430 241 T N 1.239 115.474 114.554 -0.531 0.000 2.737 241 T HA -0.084 4.267 4.350 0.000 0.000 0.265 241 T C 1.871 176.249 174.700 -0.537 0.000 1.038 241 T CA 0.871 62.618 62.100 -0.589 0.000 1.144 241 T CB -0.143 68.117 68.868 -1.013 0.000 0.866 241 T HN 0.190 nan 8.240 nan 0.000 0.434 242 I N 1.346 121.491 120.570 -0.709 0.000 2.226 242 I HA -0.187 3.983 4.170 0.000 0.000 0.245 242 I C 2.902 178.803 176.117 -0.361 0.000 1.100 242 I CA 1.091 61.871 61.300 -0.866 0.000 1.374 242 I CB -0.452 36.953 38.000 -0.991 0.000 1.057 242 I HN 0.199 nan 8.210 nan 0.000 0.413 243 A N 0.501 123.158 122.820 -0.272 0.000 1.972 243 A HA -0.187 4.133 4.320 0.000 0.000 0.219 243 A C 2.299 179.834 177.584 -0.081 0.000 1.169 243 A CA 2.064 54.020 52.037 -0.135 0.000 0.635 243 A CB -0.580 18.348 19.000 -0.119 0.000 0.810 243 A HN 0.538 nan 8.150 nan 0.000 0.446 244 S N -1.138 114.502 115.700 -0.101 0.000 2.556 244 S HA 0.189 4.659 4.470 0.000 0.000 0.216 244 S C 0.515 175.119 174.600 0.006 0.000 0.970 244 S CA -0.537 57.637 58.200 -0.045 0.000 0.912 244 S CB -0.074 63.090 63.200 -0.060 0.000 0.790 244 S HN 0.508 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.729 118.700 0.049 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.156 53.050 0.176 0.000 0.885 245 N CB 0.000 38.660 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667