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 3f2i_1_F DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQKTGIKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLLLEH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.657 176.600 0.096 0.000 1.382 2 E CA 0.000 56.484 56.400 0.140 0.000 0.976 2 E CB 0.000 29.837 29.700 0.229 0.000 0.812 3 L N 2.838 124.038 121.223 -0.037 0.000 2.349 3 L HA 0.523 4.863 4.340 0.000 0.000 0.278 3 L C -1.942 174.781 176.870 -0.244 0.000 0.996 3 L CA -0.386 54.454 54.840 0.000 0.000 0.825 3 L CB 0.736 42.869 42.059 0.124 0.000 1.243 3 L HN 0.478 nan 8.230 nan 0.000 0.412 4 Y N 5.468 125.752 120.300 -0.028 0.000 2.335 4 Y HA 0.625 5.175 4.550 0.001 0.000 0.338 4 Y C -0.719 175.043 175.900 -0.230 0.000 0.977 4 Y CA -0.650 57.370 58.100 -0.134 0.000 1.114 4 Y CB 1.606 39.959 38.460 -0.179 0.000 1.182 4 Y HN 0.383 nan 8.280 nan 0.000 0.463 5 L N 5.576 126.723 121.223 -0.125 0.000 2.298 5 L HA 0.514 4.854 4.340 0.000 0.000 0.284 5 L C -0.675 176.057 176.870 -0.230 0.000 1.013 5 L CA -0.185 54.529 54.840 -0.209 0.000 0.824 5 L CB 0.803 42.729 42.059 -0.222 0.000 1.221 5 L HN 0.492 nan 8.230 nan 0.000 0.418 6 I N 3.012 123.427 120.570 -0.258 0.000 2.389 6 I HA 0.458 4.628 4.170 0.000 0.000 0.288 6 I C 0.173 176.120 176.117 -0.283 0.000 0.999 6 I CA -0.697 60.452 61.300 -0.251 0.000 1.129 6 I CB 1.610 39.475 38.000 -0.225 0.000 1.288 6 I HN 0.576 nan 8.210 nan 0.000 0.444 7 R N 4.737 125.056 120.500 -0.301 0.000 2.441 7 R HA 0.240 4.580 4.340 0.000 0.000 0.284 7 R C -0.182 175.887 176.300 -0.385 0.000 1.070 7 R CA -0.585 55.281 56.100 -0.390 0.000 1.047 7 R CB 0.641 30.697 30.300 -0.408 0.000 1.016 7 R HN 0.677 nan 8.270 nan 0.000 0.477 8 H N 1.058 119.964 119.070 -0.272 0.000 2.929 8 H HA 0.207 4.764 4.556 0.001 0.000 0.358 8 H C 0.525 175.763 175.328 -0.151 0.000 1.111 8 H CA -0.002 55.915 56.048 -0.219 0.000 1.409 8 H CB 0.295 29.901 29.762 -0.260 0.000 1.373 8 H HN 0.720 nan 8.280 nan 0.000 0.610 9 G N 1.037 109.862 108.800 0.043 0.000 2.684 9 G HA2 0.254 4.215 3.960 0.000 0.000 0.255 9 G HA3 0.254 4.215 3.960 0.000 0.000 0.255 9 G C -0.073 174.893 174.900 0.109 0.000 1.219 9 G CA -0.832 44.278 45.100 0.016 0.000 0.901 9 G HN 0.788 nan 8.290 nan 0.000 0.548 10 I N 1.107 121.698 120.570 0.034 0.000 2.742 10 I HA 0.201 4.371 4.170 0.000 0.000 0.287 10 I C 1.031 177.176 176.117 0.047 0.000 1.186 10 I CA 0.234 61.559 61.300 0.041 0.000 1.417 10 I CB 0.145 38.146 38.000 0.002 0.000 1.377 10 I HN 0.459 nan 8.210 nan 0.000 0.556 11 A N 6.551 129.405 122.820 0.056 0.000 2.288 11 A HA 0.526 4.846 4.320 0.000 0.000 0.328 11 A C -0.059 177.524 177.584 -0.002 0.000 1.123 11 A CA -0.781 51.260 52.037 0.006 0.000 0.861 11 A CB 0.695 19.667 19.000 -0.046 0.000 1.272 11 A HN 0.615 nan 8.150 nan 0.000 0.490 12 E N 0.494 120.685 120.200 -0.015 0.000 2.481 12 E HA 0.215 4.565 4.350 0.000 0.000 0.263 12 E C 0.609 177.202 176.600 -0.012 0.000 0.992 12 E CA 0.588 56.980 56.400 -0.014 0.000 0.938 12 E CB 0.411 30.100 29.700 -0.018 0.000 0.933 12 E HN 0.723 nan 8.360 nan 0.000 0.453 13 A N 3.906 126.720 122.820 -0.009 0.000 2.425 13 A HA -0.007 4.313 4.320 0.000 0.000 0.242 13 A C 0.454 178.031 177.584 -0.011 0.000 1.077 13 A CA -0.340 51.692 52.037 -0.008 0.000 0.781 13 A CB 0.267 19.263 19.000 -0.007 0.000 1.020 13 A HN 0.474 nan 8.150 nan 0.000 0.494 14 Q N 0.937 120.730 119.800 -0.011 0.000 2.239 14 Q HA 0.035 4.375 4.340 0.000 0.000 0.286 14 Q C -0.161 175.831 176.000 -0.013 0.000 1.102 14 Q CA 0.951 56.746 55.803 -0.014 0.000 0.936 14 Q CB 0.351 29.081 28.738 -0.013 0.000 1.127 14 Q HN 0.597 nan 8.270 nan 0.000 0.380 15 K N 1.519 121.910 120.400 -0.015 0.000 2.316 15 K HA 0.253 4.573 4.320 0.000 0.000 0.251 15 K C -0.480 176.112 176.600 -0.013 0.000 0.934 15 K CA -0.478 55.802 56.287 -0.013 0.000 0.802 15 K CB 1.653 34.145 32.500 -0.013 0.000 1.171 15 K HN 0.430 nan 8.250 nan 0.000 0.426 16 T N 1.765 116.312 114.554 -0.011 0.000 2.902 16 T HA 0.290 4.640 4.350 0.000 0.000 0.301 16 T C 0.997 175.690 174.700 -0.011 0.000 1.012 16 T CA 1.830 63.923 62.100 -0.011 0.000 1.151 16 T CB -0.058 68.805 68.868 -0.009 0.000 0.946 16 T HN 0.870 nan 8.240 nan 0.000 0.542 17 G N 4.088 112.881 108.800 -0.012 0.000 2.397 17 G HA2 -0.198 3.763 3.960 0.000 0.000 0.211 17 G HA3 -0.198 3.763 3.960 0.000 0.000 0.211 17 G C 0.307 175.199 174.900 -0.014 0.000 1.077 17 G CA -0.060 45.033 45.100 -0.012 0.000 0.649 17 G HN 1.217 nan 8.290 nan 0.000 0.511 18 I N -0.707 119.853 120.570 -0.016 0.000 2.365 18 I HA 0.723 4.893 4.170 0.000 0.000 0.291 18 I C 0.262 176.366 176.117 -0.022 0.000 1.004 18 I CA -1.087 60.202 61.300 -0.018 0.000 1.311 18 I CB 1.259 39.248 38.000 -0.019 0.000 1.401 18 I HN -0.178 nan 8.210 nan 0.000 0.491 19 K N 4.329 124.714 120.400 -0.024 0.000 2.326 19 K HA 0.007 4.327 4.320 0.000 0.000 0.275 19 K C 0.490 177.068 176.600 -0.036 0.000 1.018 19 K CA 0.411 56.681 56.287 -0.028 0.000 0.962 19 K CB 1.310 33.793 32.500 -0.028 0.000 0.953 19 K HN 0.898 nan 8.250 nan 0.000 0.475 20 D N 2.158 122.534 120.400 -0.041 0.000 2.116 20 D HA -0.224 4.416 4.640 0.000 0.000 0.193 20 D C 1.273 177.535 176.300 -0.063 0.000 0.998 20 D CA 2.002 55.971 54.000 -0.052 0.000 0.836 20 D CB 0.294 41.059 40.800 -0.058 0.000 0.951 20 D HN 0.687 nan 8.370 nan 0.000 0.449 21 E N -0.048 120.113 120.200 -0.064 0.000 2.401 21 E HA -0.200 4.150 4.350 0.000 0.000 0.199 21 E C 1.414 177.982 176.600 -0.053 0.000 1.023 21 E CA 0.873 57.233 56.400 -0.066 0.000 0.859 21 E CB -0.274 29.390 29.700 -0.060 0.000 0.780 21 E HN 0.536 nan 8.360 nan 0.000 0.523 22 E N 0.845 121.018 120.200 -0.046 0.000 2.400 22 E HA 0.071 4.421 4.350 0.000 0.000 0.195 22 E C 0.129 176.704 176.600 -0.043 0.000 1.012 22 E CA -0.305 56.072 56.400 -0.038 0.000 0.875 22 E CB 0.203 29.885 29.700 -0.030 0.000 0.859 22 E HN 0.136 nan 8.360 nan 0.000 0.498 23 R N 2.240 122.709 120.500 -0.051 0.000 2.504 23 R HA 0.001 4.341 4.340 0.000 0.000 0.291 23 R C 0.061 176.324 176.300 -0.061 0.000 0.974 23 R CA 0.637 56.706 56.100 -0.052 0.000 1.077 23 R CB 0.204 30.468 30.300 -0.059 0.000 0.926 23 R HN 0.162 nan 8.270 nan 0.000 0.407 24 E N 2.466 122.639 120.200 -0.045 0.000 2.232 24 E HA 0.236 4.587 4.350 0.000 0.000 0.265 24 E C -0.132 176.446 176.600 -0.037 0.000 1.001 24 E CA -0.925 55.450 56.400 -0.042 0.000 0.870 24 E CB 1.278 30.961 29.700 -0.029 0.000 1.175 24 E HN 0.299 nan 8.360 nan 0.000 0.407 25 L N 1.864 123.069 121.223 -0.031 0.000 2.485 25 L HA 0.042 4.382 4.340 0.000 0.000 0.275 25 L C 1.051 177.913 176.870 -0.012 0.000 1.207 25 L CA 0.019 54.849 54.840 -0.017 0.000 0.855 25 L CB -0.031 42.022 42.059 -0.011 0.000 1.114 25 L HN 0.700 nan 8.230 nan 0.000 0.485 26 T N -0.932 113.618 114.554 -0.008 0.000 2.788 26 T HA 0.102 4.452 4.350 0.000 0.000 0.280 26 T C 0.871 175.566 174.700 -0.008 0.000 0.984 26 T CA -0.785 61.310 62.100 -0.008 0.000 0.972 26 T CB 1.123 69.987 68.868 -0.007 0.000 1.039 26 T HN 0.473 nan 8.240 nan 0.000 0.530 27 Q N 0.469 120.264 119.800 -0.008 0.000 2.084 27 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 27 Q C 2.338 178.332 176.000 -0.010 0.000 0.978 27 Q CA 2.282 58.080 55.803 -0.009 0.000 0.844 27 Q CB -0.444 28.289 28.738 -0.009 0.000 0.898 27 Q HN 1.025 nan 8.270 nan 0.000 0.426 28 E N -0.722 119.472 120.200 -0.010 0.000 2.208 28 E HA -0.074 4.276 4.350 0.000 0.000 0.193 28 E C 1.938 178.530 176.600 -0.013 0.000 0.988 28 E CA 1.077 57.469 56.400 -0.012 0.000 0.828 28 E CB -0.434 29.259 29.700 -0.012 0.000 0.763 28 E HN 0.253 nan 8.360 nan 0.000 0.478 29 G N 1.564 110.358 108.800 -0.010 0.000 2.408 29 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 29 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 29 G C 1.550 176.445 174.900 -0.008 0.000 1.150 29 G CA 0.815 45.910 45.100 -0.008 0.000 0.776 29 G HN 0.169 nan 8.290 nan 0.000 0.542 30 K N -0.119 120.277 120.400 -0.007 0.000 2.031 30 K HA -0.044 4.277 4.320 0.000 0.000 0.205 30 K C 2.524 179.120 176.600 -0.007 0.000 1.049 30 K CA 1.129 57.413 56.287 -0.006 0.000 0.939 30 K CB -0.231 32.266 32.500 -0.005 0.000 0.717 30 K HN 0.373 nan 8.250 nan 0.000 0.438 31 Q N 1.761 121.555 119.800 -0.011 0.000 2.030 31 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 31 Q C 2.101 178.092 176.000 -0.014 0.000 0.986 31 Q CA 1.753 57.547 55.803 -0.014 0.000 0.843 31 Q CB 0.038 28.766 28.738 -0.017 0.000 0.904 31 Q HN 0.130 nan 8.270 nan 0.000 0.420 32 K N -0.830 119.560 120.400 -0.017 0.000 2.103 32 K HA -0.126 4.194 4.320 0.000 0.000 0.207 32 K C 1.961 178.551 176.600 -0.017 0.000 1.048 32 K CA 1.794 58.069 56.287 -0.021 0.000 0.930 32 K CB 0.007 32.489 32.500 -0.031 0.000 0.716 32 K HN 0.266 nan 8.250 nan 0.000 0.444 33 T N 0.712 115.257 114.554 -0.015 0.000 2.821 33 T HA -0.089 4.262 4.350 0.000 0.000 0.267 33 T C 1.341 176.048 174.700 0.012 0.000 1.046 33 T CA 1.251 63.344 62.100 -0.010 0.000 1.139 33 T CB -0.096 68.765 68.868 -0.011 0.000 0.871 33 T HN 0.361 nan 8.240 nan 0.000 0.454 34 E N 0.748 120.957 120.200 0.015 0.000 2.110 34 E HA -0.113 4.237 4.350 0.000 0.000 0.193 34 E C 2.259 178.895 176.600 0.060 0.000 0.988 34 E CA 0.862 57.283 56.400 0.035 0.000 0.804 34 E CB -0.034 29.676 29.700 0.017 0.000 0.745 34 E HN 0.162 nan 8.360 nan 0.000 0.458 35 K N 0.366 120.785 120.400 0.032 0.000 2.097 35 K HA -0.085 4.236 4.320 0.000 0.000 0.205 35 K C 1.931 178.591 176.600 0.100 0.000 1.050 35 K CA 0.569 56.883 56.287 0.046 0.000 0.938 35 K CB -0.340 32.164 32.500 0.007 0.000 0.718 35 K HN -0.038 nan 8.250 nan 0.000 0.442 36 V N 0.508 120.457 119.914 0.060 0.000 2.307 36 V HA -0.219 3.901 4.120 0.000 0.000 0.245 36 V C 2.169 178.310 176.094 0.078 0.000 1.045 36 V CA 1.933 64.265 62.300 0.053 0.000 1.024 36 V CB -0.691 31.131 31.823 -0.002 0.000 0.651 36 V HN 0.353 nan 8.190 nan 0.000 0.449 37 A N -0.885 121.982 122.820 0.078 0.000 1.902 37 A HA -0.288 4.032 4.320 0.000 0.000 0.217 37 A C 2.166 179.805 177.584 0.091 0.000 1.181 37 A CA 2.180 54.263 52.037 0.076 0.000 0.623 37 A CB -0.817 18.226 19.000 0.071 0.000 0.818 37 A HN 0.664 nan 8.150 nan 0.000 0.443 38 Y N 0.393 120.698 120.300 0.009 0.000 2.181 38 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 38 Y C 2.489 178.399 175.900 0.017 0.000 1.146 38 Y CA 2.370 60.475 58.100 0.008 0.000 1.164 38 Y CB -0.210 38.256 38.460 0.009 0.000 0.982 38 Y HN 0.286 nan 8.280 nan 0.000 0.515 39 R N 0.694 121.312 120.500 0.195 0.000 2.075 39 R HA -0.112 4.228 4.340 0.000 0.000 0.232 39 R C 2.096 178.418 176.300 0.038 0.000 1.126 39 R CA 1.973 58.145 56.100 0.119 0.000 0.963 39 R CB -0.969 29.435 30.300 0.174 0.000 0.858 39 R HN 0.526 nan 8.270 nan 0.000 0.435 40 L N -0.404 120.851 121.223 0.053 0.000 2.083 40 L HA -0.159 4.182 4.340 0.000 0.000 0.209 40 L C 2.288 179.120 176.870 -0.064 0.000 1.083 40 L CA 1.122 55.990 54.840 0.045 0.000 0.752 40 L CB -0.541 41.537 42.059 0.032 0.000 0.899 40 L HN 0.035 nan 8.230 nan 0.000 0.433 41 V N -0.024 119.815 119.914 -0.126 0.000 2.295 41 V HA -0.281 3.840 4.120 0.000 0.000 0.246 41 V C 2.544 178.521 176.094 -0.195 0.000 1.049 41 V CA 1.871 64.063 62.300 -0.181 0.000 1.024 41 V CB -0.497 31.201 31.823 -0.208 0.000 0.648 41 V HN 0.353 nan 8.190 nan 0.000 0.447 42 K N 0.284 120.532 120.400 -0.254 0.000 2.211 42 K HA -0.101 4.219 4.320 0.000 0.000 0.204 42 K C 1.627 178.163 176.600 -0.107 0.000 1.047 42 K CA 1.474 57.632 56.287 -0.216 0.000 0.935 42 K CB -0.424 31.942 32.500 -0.223 0.000 0.728 42 K HN 0.453 nan 8.250 nan 0.000 0.452 43 L N -0.686 120.497 121.223 -0.067 0.000 2.627 43 L HA 0.166 4.506 4.340 0.000 0.000 0.233 43 L C 0.947 177.781 176.870 -0.059 0.000 1.144 43 L CA 0.348 55.166 54.840 -0.036 0.000 0.892 43 L CB -0.261 41.815 42.059 0.029 0.000 1.039 43 L HN 0.507 nan 8.230 nan 0.000 0.442 44 G N 0.428 109.175 108.800 -0.088 0.000 2.179 44 G HA2 -0.262 3.699 3.960 0.000 0.000 0.257 44 G HA3 -0.262 3.699 3.960 0.000 0.000 0.257 44 G C 0.310 175.139 174.900 -0.119 0.000 1.010 44 G CA -0.102 44.939 45.100 -0.098 0.000 0.736 44 G HN 0.229 nan 8.290 nan 0.000 0.513 45 R N -0.167 120.245 120.500 -0.147 0.000 2.531 45 R HA 0.602 4.943 4.340 0.000 0.000 0.273 45 R C 0.554 176.595 176.300 -0.432 0.000 1.070 45 R CA 0.175 56.128 56.100 -0.244 0.000 1.112 45 R CB 1.204 31.373 30.300 -0.217 0.000 1.049 45 R HN 0.791 nan 8.270 nan 0.000 0.508 46 Q N 0.180 119.626 119.800 -0.590 0.000 2.522 46 Q HA 0.552 4.893 4.340 0.000 0.000 0.285 46 Q C -1.744 173.836 176.000 -0.699 0.000 0.982 46 Q CA -0.662 54.754 55.803 -0.646 0.000 0.805 46 Q CB 1.060 29.632 28.738 -0.277 0.000 1.457 46 Q HN 0.298 nan 8.270 nan 0.000 0.394 47 F N 0.944 120.866 119.950 -0.047 0.000 2.551 47 F HA 0.440 4.967 4.527 0.000 0.000 0.316 47 F C 0.382 176.185 175.800 0.005 0.000 1.089 47 F CA -1.133 56.854 58.000 -0.021 0.000 0.915 47 F CB 1.803 40.790 39.000 -0.022 0.000 1.186 47 F HN 0.624 nan 8.300 nan 0.000 0.456 48 D N 1.027 121.540 120.400 0.188 0.000 2.178 48 D HA -0.004 4.636 4.640 0.000 0.000 0.202 48 D C 0.191 176.576 176.300 0.142 0.000 0.974 48 D CA 1.501 55.569 54.000 0.114 0.000 0.841 48 D CB 0.385 41.218 40.800 0.055 0.000 0.953 48 D HN 0.293 nan 8.370 nan 0.000 0.478 49 L N -0.294 121.028 121.223 0.166 0.000 2.505 49 L HA 0.400 4.740 4.340 0.000 0.000 0.259 49 L C -1.906 175.065 176.870 0.168 0.000 0.952 49 L CA -0.600 54.352 54.840 0.186 0.000 0.840 49 L CB 2.337 44.538 42.059 0.237 0.000 1.358 49 L HN -0.242 nan 8.230 nan 0.000 0.409 50 I N 4.606 125.264 120.570 0.148 0.000 2.406 50 I HA 0.561 4.732 4.170 0.000 0.000 0.290 50 I C -0.856 175.312 176.117 0.086 0.000 0.999 50 I CA -0.984 60.352 61.300 0.059 0.000 1.124 50 I CB 1.919 39.950 38.000 0.052 0.000 1.289 50 I HN 0.297 nan 8.210 nan 0.000 0.441 51 V N 4.438 124.377 119.914 0.041 0.000 2.459 51 V HA 0.547 4.667 4.120 0.000 0.000 0.295 51 V C 0.016 176.068 176.094 -0.069 0.000 1.029 51 V CA -0.441 61.879 62.300 0.033 0.000 0.874 51 V CB 1.746 33.565 31.823 -0.006 0.000 0.985 51 V HN 0.798 nan 8.190 nan 0.000 0.438 52 T N 2.148 116.671 114.554 -0.051 0.000 2.906 52 T HA 0.489 4.840 4.350 0.000 0.000 0.295 52 T C -0.106 174.549 174.700 -0.074 0.000 1.075 52 T CA -0.255 61.792 62.100 -0.087 0.000 1.005 52 T CB 1.871 70.703 68.868 -0.060 0.000 1.136 52 T HN 0.916 nan 8.240 nan 0.000 0.498 53 S N 2.983 118.629 115.700 -0.089 0.000 2.572 53 S HA 0.284 4.754 4.470 0.000 0.000 0.279 53 S C -1.226 173.378 174.600 0.006 0.000 1.341 53 S CA -1.009 57.181 58.200 -0.017 0.000 1.043 53 S CB 0.702 63.962 63.200 0.100 0.000 0.887 53 S HN 0.660 nan 8.310 nan 0.000 0.516 54 P HA 0.036 nan 4.420 nan 0.000 0.229 54 P C 0.123 177.426 177.300 0.006 0.000 1.160 54 P CA 0.204 63.308 63.100 0.008 0.000 0.777 54 P CB -0.089 31.613 31.700 0.003 0.000 0.814 55 L N 0.012 121.253 121.223 0.030 0.000 2.490 55 L HA -0.035 4.305 4.340 0.000 0.000 0.274 55 L C 2.110 178.968 176.870 -0.019 0.000 1.201 55 L CA 0.288 55.135 54.840 0.011 0.000 0.869 55 L CB -0.487 41.610 42.059 0.062 0.000 1.123 55 L HN -0.212 nan 8.230 nan 0.000 0.484 56 I N 2.044 122.591 120.570 -0.038 0.000 2.145 56 I HA -0.329 3.842 4.170 0.000 0.000 0.244 56 I C 2.427 178.501 176.117 -0.071 0.000 1.075 56 I CA 1.719 62.992 61.300 -0.046 0.000 1.332 56 I CB -0.679 37.296 38.000 -0.043 0.000 1.033 56 I HN 0.759 nan 8.210 nan 0.000 0.410 57 R N 1.068 121.497 120.500 -0.119 0.000 2.127 57 R HA -0.098 4.242 4.340 0.000 0.000 0.238 57 R C 2.137 178.344 176.300 -0.154 0.000 1.134 57 R CA 1.547 57.543 56.100 -0.172 0.000 0.975 57 R CB -0.898 29.199 30.300 -0.338 0.000 0.865 57 R HN 0.339 nan 8.270 nan 0.000 0.447 58 A N 1.659 124.381 122.820 -0.163 0.000 1.874 58 A HA -0.053 4.267 4.320 0.000 0.000 0.214 58 A C 2.307 179.844 177.584 -0.077 0.000 1.189 58 A CA 0.983 52.941 52.037 -0.133 0.000 0.615 58 A CB -0.489 18.392 19.000 -0.198 0.000 0.830 58 A HN 0.362 nan 8.150 nan 0.000 0.443 59 R N -0.271 120.196 120.500 -0.056 0.000 2.091 59 R HA -0.191 4.149 4.340 0.000 0.000 0.238 59 R C 2.296 178.582 176.300 -0.024 0.000 1.136 59 R CA 1.940 58.021 56.100 -0.031 0.000 0.959 59 R CB -0.284 30.005 30.300 -0.018 0.000 0.856 59 R HN 0.682 nan 8.270 nan 0.000 0.437 60 Q N -1.073 118.709 119.800 -0.029 0.000 2.224 60 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 60 Q C 1.840 177.832 176.000 -0.015 0.000 0.970 60 Q CA 1.815 57.607 55.803 -0.019 0.000 0.865 60 Q CB 0.165 28.890 28.738 -0.022 0.000 0.922 60 Q HN 0.371 nan 8.270 nan 0.000 0.445 61 T N 0.718 115.258 114.554 -0.023 0.000 2.812 61 T HA -0.098 4.252 4.350 0.000 0.000 0.264 61 T C 1.934 176.623 174.700 -0.018 0.000 1.042 61 T CA 1.108 63.196 62.100 -0.020 0.000 1.140 61 T CB -0.227 68.625 68.868 -0.027 0.000 0.870 61 T HN 0.380 nan 8.240 nan 0.000 0.445 62 A N 1.836 124.641 122.820 -0.025 0.000 1.908 62 A HA -0.174 4.146 4.320 0.000 0.000 0.218 62 A C 2.172 179.765 177.584 0.015 0.000 1.181 62 A CA 1.715 53.745 52.037 -0.011 0.000 0.627 62 A CB -0.583 18.407 19.000 -0.016 0.000 0.818 62 A HN 0.594 nan 8.150 nan 0.000 0.445 63 E N -0.314 119.893 120.200 0.011 0.000 2.085 63 E HA -0.180 4.170 4.350 0.000 0.000 0.194 63 E C 1.883 178.498 176.600 0.024 0.000 0.994 63 E CA 1.303 57.714 56.400 0.020 0.000 0.801 63 E CB -0.346 29.362 29.700 0.013 0.000 0.743 63 E HN 0.719 nan 8.360 nan 0.000 0.453 64 I N 1.072 121.654 120.570 0.020 0.000 2.226 64 I HA -0.273 3.897 4.170 0.000 0.000 0.245 64 I C 2.352 178.492 176.117 0.039 0.000 1.100 64 I CA 0.938 62.253 61.300 0.025 0.000 1.374 64 I CB -0.221 37.789 38.000 0.018 0.000 1.057 64 I HN 0.115 nan 8.210 nan 0.000 0.413 65 L N 0.152 121.402 121.223 0.045 0.000 2.046 65 L HA -0.230 4.110 4.340 0.000 0.000 0.208 65 L C 2.542 179.458 176.870 0.076 0.000 1.077 65 L CA 1.378 56.264 54.840 0.076 0.000 0.747 65 L CB -0.608 41.515 42.059 0.106 0.000 0.896 65 L HN 0.262 nan 8.230 nan 0.000 0.432 66 L N -0.198 121.065 121.223 0.067 0.000 1.994 66 L HA -0.182 4.158 4.340 0.000 0.000 0.208 66 L C 2.912 179.807 176.870 0.042 0.000 1.071 66 L CA 1.248 56.124 54.840 0.060 0.000 0.745 66 L CB -0.810 41.282 42.059 0.055 0.000 0.892 66 L HN 0.224 nan 8.230 nan 0.000 0.431 67 A N 0.084 122.927 122.820 0.038 0.000 2.024 67 A HA -0.231 4.089 4.320 0.000 0.000 0.220 67 A C 2.453 180.057 177.584 0.034 0.000 1.164 67 A CA 2.033 54.090 52.037 0.033 0.000 0.643 67 A CB -0.698 18.321 19.000 0.031 0.000 0.806 67 A HN 0.553 nan 8.150 nan 0.000 0.451 68 S N -2.041 113.681 115.700 0.037 0.000 2.522 68 S HA 0.340 4.810 4.470 0.000 0.000 0.227 68 S C 1.442 176.043 174.600 0.002 0.000 0.986 68 S CA 1.149 59.370 58.200 0.034 0.000 0.929 68 S CB -0.329 62.896 63.200 0.042 0.000 0.769 68 S HN 1.969 nan 8.310 nan 0.000 0.529 69 G N 0.842 109.642 108.800 0.001 0.000 2.157 69 G HA2 -0.221 3.740 3.960 0.000 0.000 0.239 69 G HA3 -0.221 3.740 3.960 0.000 0.000 0.239 69 G C 0.520 175.389 174.900 -0.052 0.000 0.982 69 G CA 0.289 45.377 45.100 -0.019 0.000 0.650 69 G HN 0.495 nan 8.290 nan 0.000 0.527 70 L N -0.255 120.934 121.223 -0.056 0.000 2.191 70 L HA 0.249 4.589 4.340 0.000 0.000 0.212 70 L C 1.540 178.341 176.870 -0.115 0.000 1.103 70 L CA 1.655 56.399 54.840 -0.160 0.000 0.769 70 L CB -0.069 41.921 42.059 -0.115 0.000 0.908 70 L HN 0.397 nan 8.230 nan 0.000 0.438 71 S N -3.355 112.362 115.700 0.028 0.000 2.625 71 S HA 0.325 4.795 4.470 0.000 0.000 0.271 71 S C -0.382 174.258 174.600 0.066 0.000 1.161 71 S CA -0.752 57.496 58.200 0.081 0.000 0.820 71 S CB 1.686 65.009 63.200 0.205 0.000 1.137 71 S HN 0.017 nan 8.310 nan 0.000 0.470 72 C N 1.679 121.022 119.300 0.072 0.000 3.525 72 C HA 0.509 4.970 4.460 0.000 0.000 0.289 72 C C -0.605 174.431 174.990 0.076 0.000 1.496 72 C CA -0.356 58.699 59.018 0.061 0.000 1.804 72 C CB -0.334 27.433 27.740 0.046 0.000 2.708 72 C HN 0.620 nan 8.230 nan 0.000 0.642 73 Q N 0.832 120.692 119.800 0.099 0.000 2.347 73 Q HA 0.721 5.062 4.340 0.000 0.000 0.271 73 Q C -1.321 174.754 176.000 0.126 0.000 1.064 73 Q CA -0.235 55.636 55.803 0.112 0.000 0.800 73 Q CB 2.953 31.769 28.738 0.130 0.000 1.304 73 Q HN 0.285 nan 8.270 nan 0.000 0.438 74 L N 0.730 122.025 121.223 0.120 0.000 2.388 74 L HA 0.654 4.994 4.340 0.000 0.000 0.264 74 L C -1.234 175.719 176.870 0.138 0.000 0.998 74 L CA -0.179 54.732 54.840 0.118 0.000 0.817 74 L CB 2.303 44.413 42.059 0.085 0.000 1.338 74 L HN 0.737 nan 8.230 nan 0.000 0.414 75 E N 2.102 122.394 120.200 0.153 0.000 2.352 75 E HA 0.408 4.758 4.350 0.000 0.000 0.280 75 E C -1.801 174.883 176.600 0.139 0.000 0.930 75 E CA -0.607 55.903 56.400 0.183 0.000 0.765 75 E CB 1.803 31.684 29.700 0.301 0.000 1.219 75 E HN 0.725 nan 8.360 nan 0.000 0.434 76 E N 1.630 121.903 120.200 0.121 0.000 2.212 76 E HA 0.631 4.982 4.350 0.000 0.000 0.270 76 E C -1.008 175.648 176.600 0.093 0.000 0.956 76 E CA -0.974 55.471 56.400 0.074 0.000 0.825 76 E CB 2.108 31.838 29.700 0.051 0.000 1.167 76 E HN 0.209 nan 8.360 nan 0.000 0.400 77 S N 0.850 116.574 115.700 0.039 0.000 2.566 77 S HA 0.212 4.682 4.470 0.000 0.000 0.273 77 S C -0.400 174.208 174.600 0.012 0.000 1.157 77 S CA -0.722 57.506 58.200 0.048 0.000 0.938 77 S CB 0.901 64.101 63.200 -0.001 0.000 1.087 77 S HN 0.684 nan 8.310 nan 0.000 0.474 78 N N 2.256 120.947 118.700 -0.015 0.000 2.520 78 N HA -0.069 4.671 4.740 0.000 0.000 0.185 78 N C 0.959 176.464 175.510 -0.008 0.000 1.068 78 N CA 0.312 53.340 53.050 -0.037 0.000 0.911 78 N CB -0.103 38.346 38.487 -0.063 0.000 0.961 78 N HN 0.578 nan 8.380 nan 0.000 0.446 79 H N 0.118 119.257 119.070 0.115 0.000 2.456 79 H HA -0.017 4.540 4.556 0.001 0.000 0.296 79 H C 1.284 176.670 175.328 0.098 0.000 1.079 79 H CA 0.827 56.996 56.048 0.203 0.000 1.322 79 H CB 0.283 30.266 29.762 0.368 0.000 1.388 79 H HN 0.168 nan 8.280 nan 0.000 0.538 80 L N 0.245 121.488 121.223 0.033 0.000 2.592 80 L HA 0.232 4.572 4.340 0.000 0.000 0.227 80 L C 1.324 178.152 176.870 -0.070 0.000 1.127 80 L CA 0.007 54.739 54.840 -0.180 0.000 0.884 80 L CB -0.759 41.153 42.059 -0.246 0.000 1.065 80 L HN 0.018 nan 8.230 nan 0.000 0.457 81 A N 0.032 122.840 122.820 -0.020 0.000 2.386 81 A HA 0.313 4.634 4.320 0.000 0.000 0.246 81 A C -1.133 176.380 177.584 -0.118 0.000 1.089 81 A CA -0.626 51.375 52.037 -0.060 0.000 0.790 81 A CB -0.390 18.577 19.000 -0.056 0.000 1.042 81 A HN 0.123 nan 8.150 nan 0.000 0.497 82 P HA -0.165 nan 4.420 nan 0.000 0.217 82 P C 0.698 177.946 177.300 -0.087 0.000 1.148 82 P CA 1.888 64.849 63.100 -0.233 0.000 0.828 82 P CB -0.153 31.356 31.700 -0.318 0.000 0.783 83 N N -1.572 117.099 118.700 -0.048 0.000 2.313 83 N HA 0.099 4.839 4.740 0.000 0.000 0.207 83 N C 0.781 176.343 175.510 0.088 0.000 1.141 83 N CA -0.370 52.691 53.050 0.018 0.000 0.830 83 N CB 0.003 38.496 38.487 0.009 0.000 1.008 83 N HN -0.064 nan 8.380 nan 0.000 0.481 84 G N 0.742 109.617 108.800 0.124 0.000 2.537 84 G HA2 0.264 4.225 3.960 0.000 0.000 0.273 84 G HA3 0.264 4.225 3.960 0.000 0.000 0.273 84 G C -0.756 174.368 174.900 0.373 0.000 1.189 84 G CA -0.760 44.498 45.100 0.263 0.000 0.881 84 G HN 0.580 nan 8.290 nan 0.000 0.535 85 N N -0.313 118.617 118.700 0.383 0.000 2.258 85 N HA 0.242 4.982 4.740 0.000 0.000 0.299 85 N C 0.853 176.292 175.510 -0.118 0.000 1.047 85 N CA -0.924 52.253 53.050 0.213 0.000 0.814 85 N CB 2.219 40.814 38.487 0.180 0.000 1.413 85 N HN 0.344 nan 8.380 nan 0.000 0.478 86 I N 0.888 120.934 120.570 -0.873 0.000 2.315 86 I HA -0.260 3.910 4.170 0.000 0.000 0.251 86 I C 0.620 176.316 176.117 -0.702 0.000 1.125 86 I CA 1.449 61.823 61.300 -1.544 0.000 1.392 86 I CB -0.075 36.712 38.000 -2.021 0.000 1.065 86 I HN 0.549 nan 8.210 nan 0.000 0.424 87 F N 1.222 121.025 119.950 -0.246 0.000 2.102 87 F HA -0.214 4.313 4.527 0.000 0.000 0.298 87 F C 2.337 178.041 175.800 -0.161 0.000 1.105 87 F CA 1.332 59.234 58.000 -0.163 0.000 1.239 87 F CB -1.373 37.571 39.000 -0.094 0.000 0.991 87 F HN 0.164 nan 8.300 nan 0.000 0.474 88 N N -0.985 117.801 118.700 0.144 0.000 2.188 88 N HA -0.206 4.534 4.740 0.000 0.000 0.184 88 N C 1.650 177.123 175.510 -0.063 0.000 1.018 88 N CA 1.112 54.294 53.050 0.221 0.000 0.858 88 N CB -0.939 37.881 38.487 0.555 0.000 0.989 88 N HN 0.453 nan 8.380 nan 0.000 0.426 89 W N 1.830 122.849 121.300 -0.468 0.000 2.358 89 W HA 0.025 4.686 4.660 0.000 0.000 0.303 89 W C 1.813 178.172 176.519 -0.266 0.000 1.208 89 W CA 0.923 57.854 57.345 -0.690 0.000 1.274 89 W CB -0.439 28.718 29.460 -0.505 0.000 1.138 89 W HN -0.038 nan 8.180 nan 0.000 0.515 90 L N 0.212 121.271 121.223 -0.273 0.000 2.027 90 L HA -0.216 4.124 4.340 0.000 0.000 0.206 90 L C 2.182 178.826 176.870 -0.378 0.000 1.074 90 L CA 1.761 56.382 54.840 -0.365 0.000 0.745 90 L CB -0.824 41.136 42.059 -0.165 0.000 0.898 90 L HN -0.087 nan 8.230 nan 0.000 0.433 91 D N -1.249 118.891 120.400 -0.433 0.000 2.213 91 D HA -0.109 4.532 4.640 0.000 0.000 0.205 91 D C 1.610 177.550 176.300 -0.600 0.000 0.961 91 D CA 1.333 54.971 54.000 -0.605 0.000 0.853 91 D CB 0.149 40.413 40.800 -0.892 0.000 0.967 91 D HN 0.437 nan 8.370 nan 0.000 0.496 92 Y N -2.538 117.737 120.300 -0.042 0.000 2.481 92 Y HA 0.162 4.712 4.550 0.001 0.000 0.247 92 Y C 1.651 177.589 175.900 0.064 0.000 1.151 92 Y CA -0.799 57.323 58.100 0.037 0.000 1.238 92 Y CB 0.498 39.059 38.460 0.168 0.000 1.179 92 Y HN -0.038 nan 8.280 nan 0.000 0.524 93 W N -0.920 120.261 121.300 -0.198 0.000 4.271 93 W HA 0.120 4.780 4.660 0.000 0.000 0.208 93 W C 1.571 177.849 176.519 -0.403 0.000 0.940 93 W CA 0.001 57.210 57.345 -0.228 0.000 2.040 93 W CB -0.472 28.844 29.460 -0.240 0.000 0.875 93 W HN -0.116 nan 8.180 nan 0.000 0.877 94 L N 2.284 123.236 121.223 -0.451 0.000 1.994 94 L HA -0.072 4.268 4.340 0.000 0.000 0.208 94 L C 2.444 179.040 176.870 -0.456 0.000 1.071 94 L CA 2.504 57.034 54.840 -0.516 0.000 0.745 94 L CB -1.183 40.494 42.059 -0.637 0.000 0.892 94 L HN 0.041 nan 8.230 nan 0.000 0.431 95 K N -0.707 119.479 120.400 -0.357 0.000 2.009 95 K HA -0.172 4.148 4.320 0.000 0.000 0.210 95 K C -0.261 176.164 176.600 -0.291 0.000 1.049 95 K CA 1.995 58.122 56.287 -0.267 0.000 0.929 95 K CB -1.108 31.265 32.500 -0.211 0.000 0.714 95 K HN 0.291 nan 8.250 nan 0.000 0.440 96 P HA -0.171 nan 4.420 nan 0.000 0.215 96 P C 0.710 177.750 177.300 -0.433 0.000 1.153 96 P CA 1.202 64.125 63.100 -0.295 0.000 0.853 96 P CB 0.065 31.622 31.700 -0.238 0.000 0.788 97 K N -0.976 119.008 120.400 -0.695 0.000 2.113 97 K HA -0.180 4.140 4.320 0.000 0.000 0.208 97 K C 0.694 176.825 176.600 -0.782 0.000 1.047 97 K CA 1.037 56.739 56.287 -0.976 0.000 0.928 97 K CB -1.438 30.021 32.500 -1.735 0.000 0.716 97 K HN 0.111 nan 8.250 nan 0.000 0.446 98 N N 0.030 118.400 118.700 -0.549 0.000 2.696 98 N HA -0.200 4.540 4.740 0.000 0.000 0.256 98 N C -1.077 174.301 175.510 -0.221 0.000 1.031 98 N CA 0.170 53.041 53.050 -0.299 0.000 0.730 98 N CB -1.482 36.878 38.487 -0.212 0.000 0.894 98 N HN -0.041 nan 8.380 nan 0.000 0.544 99 F N 0.684 120.579 119.950 -0.091 0.000 2.496 99 F HA 0.301 4.828 4.527 0.000 0.000 0.344 99 F C -0.715 175.078 175.800 -0.011 0.000 1.155 99 F CA -1.417 56.561 58.000 -0.038 0.000 1.302 99 F CB -0.208 38.790 39.000 -0.004 0.000 1.159 99 F HN 0.174 nan 8.300 nan 0.000 0.595 100 P HA 0.028 nan 4.420 nan 0.000 0.272 100 P C 0.258 177.629 177.300 0.119 0.000 1.230 100 P CA -0.206 62.972 63.100 0.130 0.000 0.788 100 P CB 0.842 32.607 31.700 0.109 0.000 0.949 101 E N 1.933 122.181 120.200 0.080 0.000 2.209 101 E HA -0.218 4.132 4.350 0.000 0.000 0.196 101 E C 1.142 177.782 176.600 0.066 0.000 0.993 101 E CA 1.623 58.064 56.400 0.068 0.000 0.819 101 E CB -0.553 29.175 29.700 0.046 0.000 0.745 101 E HN 0.465 nan 8.360 nan 0.000 0.477 102 N N 0.015 118.753 118.700 0.063 0.000 2.268 102 N HA 0.124 4.864 4.740 0.000 0.000 0.204 102 N C -0.292 175.258 175.510 0.067 0.000 1.124 102 N CA 0.440 53.525 53.050 0.058 0.000 0.838 102 N CB -0.140 38.373 38.487 0.044 0.000 0.994 102 N HN 0.153 nan 8.380 nan 0.000 0.489 103 A N 0.478 123.338 122.820 0.067 0.000 2.445 103 A HA 0.293 4.613 4.320 0.000 0.000 0.242 103 A C -0.099 177.519 177.584 0.058 0.000 1.075 103 A CA -0.144 51.907 52.037 0.024 0.000 0.777 103 A CB 0.256 19.213 19.000 -0.072 0.000 1.013 103 A HN 0.434 nan 8.150 nan 0.000 0.493 104 Q N 1.249 121.099 119.800 0.083 0.000 2.320 104 Q HA 0.475 4.815 4.340 0.000 0.000 0.268 104 Q C -1.280 174.851 176.000 0.220 0.000 1.023 104 Q CA -0.424 55.535 55.803 0.260 0.000 0.744 104 Q CB 1.797 30.742 28.738 0.346 0.000 1.246 104 Q HN 0.590 nan 8.270 nan 0.000 0.462 105 I N 1.576 122.261 120.570 0.192 0.000 2.474 105 I HA 0.702 4.872 4.170 0.000 0.000 0.294 105 I C -0.238 175.937 176.117 0.097 0.000 1.005 105 I CA -0.762 60.594 61.300 0.093 0.000 1.113 105 I CB 1.612 39.621 38.000 0.014 0.000 1.289 105 I HN 0.579 nan 8.210 nan 0.000 0.436 106 A N 7.336 130.077 122.820 -0.132 0.000 2.350 106 A HA 0.914 5.234 4.320 0.000 0.000 0.324 106 A C -0.582 176.876 177.584 -0.210 0.000 1.118 106 A CA -0.570 51.243 52.037 -0.374 0.000 0.783 106 A CB 1.516 19.804 19.000 -1.187 0.000 1.236 106 A HN 0.692 nan 8.150 nan 0.000 0.457 107 I N -0.316 120.120 120.570 -0.222 0.000 2.498 107 I HA 0.734 4.904 4.170 0.000 0.000 0.290 107 I C -1.218 174.725 176.117 -0.290 0.000 1.032 107 I CA -1.040 60.113 61.300 -0.246 0.000 1.073 107 I CB 2.011 39.815 38.000 -0.327 0.000 1.251 107 I HN 0.187 nan 8.210 nan 0.000 0.426 108 V N 5.879 125.635 119.914 -0.264 0.000 2.370 108 V HA 0.861 4.981 4.120 0.000 0.000 0.283 108 V C 0.618 176.521 176.094 -0.319 0.000 1.023 108 V CA 0.220 62.363 62.300 -0.263 0.000 0.857 108 V CB 0.529 32.239 31.823 -0.188 0.000 0.985 108 V HN 1.104 nan 8.190 nan 0.000 0.443 109 G N 3.780 112.345 108.800 -0.392 0.000 3.039 109 G HA2 0.555 4.515 3.960 0.000 0.000 0.202 109 G HA3 0.555 4.515 3.960 0.000 0.000 0.202 109 G C -1.022 173.516 174.900 -0.604 0.000 1.151 109 G CA -0.461 44.346 45.100 -0.488 0.000 0.836 109 G HN 0.594 nan 8.290 nan 0.000 0.598 110 H N -0.210 118.730 119.070 -0.217 0.000 2.834 110 H HA 0.528 5.084 4.556 0.000 0.000 0.369 110 H C -0.885 174.306 175.328 -0.228 0.000 1.174 110 H CA -0.634 55.329 56.048 -0.142 0.000 1.165 110 H CB 2.388 32.114 29.762 -0.061 0.000 1.820 110 H HN 0.264 nan 8.280 nan 0.000 0.558 111 E N 2.000 122.176 120.200 -0.040 0.000 2.248 111 E HA 0.170 4.521 4.350 0.000 0.000 0.272 111 E C -1.577 174.996 176.600 -0.046 0.000 1.008 111 E CA -1.800 54.546 56.400 -0.090 0.000 0.856 111 E CB 1.553 31.190 29.700 -0.105 0.000 1.120 111 E HN 0.495 nan 8.360 nan 0.000 0.397 112 P HA 0.095 nan 4.420 nan 0.000 0.253 112 P C 0.761 178.002 177.300 -0.099 0.000 1.260 112 P CA 0.078 63.137 63.100 -0.068 0.000 0.800 112 P CB 0.086 31.767 31.700 -0.032 0.000 1.162 113 C N 0.422 119.627 119.300 -0.158 0.000 2.367 113 C HA -0.178 4.283 4.460 0.000 0.000 0.276 113 C C 2.830 177.511 174.990 -0.515 0.000 1.195 113 C CA 0.687 59.510 59.018 -0.325 0.000 1.756 113 C CB -1.645 25.812 27.740 -0.471 0.000 2.046 113 C HN 0.220 nan 8.230 nan 0.000 0.453 114 L N 1.818 122.740 121.223 -0.501 0.000 2.012 114 L HA -0.180 4.160 4.340 0.000 0.000 0.210 114 L C 2.812 179.564 176.870 -0.196 0.000 1.073 114 L CA 2.243 56.820 54.840 -0.439 0.000 0.748 114 L CB -0.940 40.890 42.059 -0.382 0.000 0.891 114 L HN 0.561 nan 8.230 nan 0.000 0.431 115 S N -0.576 115.037 115.700 -0.144 0.000 2.383 115 S HA -0.113 4.357 4.470 0.000 0.000 0.227 115 S C 1.748 176.348 174.600 -0.001 0.000 1.026 115 S CA 1.065 59.221 58.200 -0.072 0.000 0.981 115 S CB -0.435 62.720 63.200 -0.076 0.000 0.818 115 S HN 0.390 nan 8.310 nan 0.000 0.472 116 N N 0.814 119.528 118.700 0.024 0.000 2.188 116 N HA -0.004 4.736 4.740 0.000 0.000 0.184 116 N C 1.132 176.753 175.510 0.185 0.000 1.018 116 N CA 1.166 54.275 53.050 0.098 0.000 0.858 116 N CB -0.619 37.935 38.487 0.111 0.000 0.989 116 N HN 0.512 nan 8.380 nan 0.000 0.426 117 W N 1.870 123.101 121.300 -0.115 0.000 2.335 117 W HA -0.053 4.607 4.660 0.000 0.000 0.311 117 W C 2.433 178.895 176.519 -0.094 0.000 1.213 117 W CA 1.036 58.294 57.345 -0.145 0.000 1.274 117 W CB -1.281 28.052 29.460 -0.213 0.000 1.148 117 W HN 0.028 nan 8.180 nan 0.000 0.498 118 T N 0.079 114.724 114.554 0.152 0.000 2.720 118 T HA -0.216 4.134 4.350 0.000 0.000 0.268 118 T C 1.485 176.234 174.700 0.082 0.000 1.037 118 T CA 1.913 64.056 62.100 0.073 0.000 1.144 118 T CB -0.328 68.545 68.868 0.008 0.000 0.864 118 T HN 0.249 nan 8.240 nan 0.000 0.444 119 E N 0.494 120.748 120.200 0.090 0.000 2.110 119 E HA -0.067 4.283 4.350 0.000 0.000 0.193 119 E C 2.169 178.874 176.600 0.175 0.000 0.988 119 E CA 0.904 57.380 56.400 0.126 0.000 0.804 119 E CB -0.283 29.481 29.700 0.108 0.000 0.745 119 E HN 0.489 nan 8.360 nan 0.000 0.458 120 I N 0.890 121.534 120.570 0.122 0.000 2.252 120 I HA -0.262 3.908 4.170 0.000 0.000 0.245 120 I C 2.281 178.444 176.117 0.076 0.000 1.102 120 I CA 0.935 62.290 61.300 0.092 0.000 1.385 120 I CB -0.140 37.843 38.000 -0.027 0.000 1.064 120 I HN 0.117 nan 8.210 nan 0.000 0.414 121 L N 0.003 121.265 121.223 0.064 0.000 2.141 121 L HA -0.180 4.161 4.340 0.000 0.000 0.209 121 L C 2.341 179.261 176.870 0.085 0.000 1.094 121 L CA 1.177 56.056 54.840 0.066 0.000 0.763 121 L CB -0.273 41.830 42.059 0.073 0.000 0.908 121 L HN 0.288 nan 8.230 nan 0.000 0.437 122 L N -2.148 119.145 121.223 0.116 0.000 2.189 122 L HA -0.117 4.223 4.340 0.000 0.000 0.199 122 L C 2.245 179.240 176.870 0.209 0.000 1.074 122 L CA 0.951 55.877 54.840 0.143 0.000 0.783 122 L CB -0.456 41.688 42.059 0.142 0.000 0.955 122 L HN 0.449 nan 8.230 nan 0.000 0.460 123 W N 0.167 121.485 121.300 0.030 0.000 2.762 123 W HA 0.138 4.798 4.660 0.000 0.000 0.265 123 W C 1.036 177.577 176.519 0.038 0.000 1.263 123 W CA 0.988 58.351 57.345 0.031 0.000 1.411 123 W CB 0.798 30.275 29.460 0.028 0.000 1.065 123 W HN 0.337 nan 8.180 nan 0.000 0.609 124 G N 1.604 110.433 108.800 0.049 0.000 2.179 124 G HA2 -0.259 3.702 3.960 0.000 0.000 0.220 124 G HA3 -0.259 3.702 3.960 0.000 0.000 0.220 124 G C -0.235 174.705 174.900 0.066 0.000 0.990 124 G CA 0.287 45.366 45.100 -0.035 0.000 0.646 124 G HN 0.382 nan 8.290 nan 0.000 0.517 125 E N -0.577 119.765 120.200 0.238 0.000 2.375 125 E HA 0.628 4.979 4.350 0.000 0.000 0.280 125 E C -0.131 176.655 176.600 0.309 0.000 0.972 125 E CA -0.295 56.277 56.400 0.286 0.000 0.782 125 E CB 1.344 31.233 29.700 0.316 0.000 1.229 125 E HN 0.974 nan 8.360 nan 0.000 0.439 126 A N 2.663 125.602 122.820 0.198 0.000 2.340 126 A HA 0.448 4.768 4.320 0.000 0.000 0.268 126 A C 0.260 177.908 177.584 0.107 0.000 1.100 126 A CA -0.087 52.033 52.037 0.138 0.000 0.803 126 A CB 0.614 19.679 19.000 0.108 0.000 1.043 126 A HN 0.578 nan 8.150 nan 0.000 0.488 127 K N -0.049 120.380 120.400 0.048 0.000 2.618 127 K HA 0.084 4.404 4.320 0.000 0.000 0.205 127 K C -0.902 175.687 176.600 -0.019 0.000 1.445 127 K CA 0.248 56.536 56.287 0.001 0.000 1.034 127 K CB 0.558 33.015 32.500 -0.071 0.000 1.209 127 K HN 0.853 nan 8.250 nan 0.000 0.627 128 D N 1.200 121.595 120.400 -0.009 0.000 2.697 128 D HA -0.130 4.510 4.640 0.000 0.000 0.238 128 D C 0.499 176.776 176.300 -0.037 0.000 1.152 128 D CA 1.245 55.233 54.000 -0.020 0.000 0.666 128 D CB -1.009 39.783 40.800 -0.015 0.000 1.037 128 D HN 0.322 nan 8.370 nan 0.000 0.423 129 S N -1.656 114.015 115.700 -0.049 0.000 2.540 129 S HA 0.263 4.733 4.470 0.000 0.000 0.218 129 S C 0.569 175.138 174.600 -0.051 0.000 0.977 129 S CA -0.484 57.678 58.200 -0.062 0.000 0.918 129 S CB 0.535 63.676 63.200 -0.099 0.000 0.806 129 S HN 0.336 nan 8.310 nan 0.000 0.496 130 L N 1.834 123.031 121.223 -0.045 0.000 2.346 130 L HA 0.626 4.967 4.340 0.000 0.000 0.276 130 L C -0.966 175.872 176.870 -0.053 0.000 1.006 130 L CA -1.076 53.737 54.840 -0.045 0.000 0.817 130 L CB 2.099 44.131 42.059 -0.046 0.000 1.272 130 L HN -0.083 nan 8.230 nan 0.000 0.421 131 V N 4.304 124.186 119.914 -0.053 0.000 2.333 131 V HA 0.298 4.418 4.120 0.000 0.000 0.274 131 V C -0.314 175.728 176.094 -0.087 0.000 1.028 131 V CA -0.357 61.905 62.300 -0.064 0.000 0.851 131 V CB 1.556 33.349 31.823 -0.051 0.000 1.000 131 V HN 0.405 nan 8.190 nan 0.000 0.456 132 L N 7.238 128.395 121.223 -0.110 0.000 2.316 132 L HA 0.592 4.933 4.340 0.000 0.000 0.280 132 L C 0.031 176.804 176.870 -0.162 0.000 1.006 132 L CA -0.137 54.616 54.840 -0.144 0.000 0.836 132 L CB 1.001 42.961 42.059 -0.164 0.000 1.221 132 L HN 0.395 nan 8.230 nan 0.000 0.418 133 K N 3.626 123.925 120.400 -0.169 0.000 2.090 133 K HA 0.312 4.632 4.320 0.000 0.000 0.250 133 K C -0.324 176.150 176.600 -0.211 0.000 1.004 133 K CA -0.645 55.538 56.287 -0.174 0.000 0.919 133 K CB 0.714 33.113 32.500 -0.168 0.000 1.045 133 K HN 0.489 nan 8.250 nan 0.000 0.471 134 K N 0.681 120.954 120.400 -0.211 0.000 2.451 134 K HA 0.101 4.421 4.320 0.000 0.000 0.280 134 K C 0.419 176.901 176.600 -0.196 0.000 1.020 134 K CA 0.794 56.929 56.287 -0.253 0.000 1.008 134 K CB 0.222 32.601 32.500 -0.201 0.000 0.917 134 K HN 0.734 nan 8.250 nan 0.000 0.478 135 A N 1.532 124.227 122.820 -0.207 0.000 3.201 135 A HA -0.154 4.167 4.320 0.000 0.000 0.260 135 A C 0.749 178.230 177.584 -0.172 0.000 1.222 135 A CA 0.928 52.871 52.037 -0.156 0.000 1.124 135 A CB -2.247 16.688 19.000 -0.108 0.000 1.155 135 A HN 0.893 nan 8.150 nan 0.000 0.924 139 G N 6.251 114.792 108.800 -0.432 0.000 2.502 139 G HA2 0.780 4.740 3.960 0.000 0.000 0.311 139 G HA3 0.780 4.740 3.960 0.000 0.000 0.311 139 G C -1.135 173.094 174.900 -1.117 0.000 1.270 139 G CA -0.348 44.237 45.100 -0.858 0.000 0.948 139 G HN 0.373 nan 8.290 nan 0.000 0.487 140 L N 1.179 122.023 121.223 -0.632 0.000 2.341 140 L HA 0.632 4.973 4.340 0.000 0.000 0.267 140 L C -0.029 176.918 176.870 0.129 0.000 1.009 140 L CA -1.109 53.603 54.840 -0.213 0.000 0.819 140 L CB 2.796 44.800 42.059 -0.092 0.000 1.323 140 L HN 0.379 nan 8.230 nan 0.000 0.425 141 K N 2.009 122.549 120.400 0.234 0.000 2.358 141 K HA 0.534 4.854 4.320 0.000 0.000 0.260 141 K C -1.513 175.168 176.600 0.136 0.000 0.956 141 K CA -0.706 55.716 56.287 0.226 0.000 0.834 141 K CB 1.305 33.948 32.500 0.238 0.000 1.102 141 K HN 0.291 nan 8.250 nan 0.000 0.431 142 L N 5.769 127.061 121.223 0.117 0.000 2.307 142 L HA 0.445 4.785 4.340 0.000 0.000 0.282 142 L C -2.114 174.802 176.870 0.078 0.000 1.051 142 L CA -2.139 52.760 54.840 0.098 0.000 0.804 142 L CB 0.733 42.859 42.059 0.112 0.000 1.197 142 L HN 0.619 nan 8.230 nan 0.000 0.431 143 P HA 0.016 nan 4.420 nan 0.000 0.266 143 P C 0.543 177.867 177.300 0.040 0.000 1.195 143 P CA -0.046 63.081 63.100 0.045 0.000 0.768 143 P CB 0.598 32.319 31.700 0.035 0.000 0.838 144 E N 2.569 122.789 120.200 0.034 0.000 2.077 144 E HA -0.106 4.244 4.350 0.000 0.000 0.193 144 E C 0.154 176.765 176.600 0.019 0.000 0.989 144 E CA 0.899 57.316 56.400 0.030 0.000 0.800 144 E CB 0.089 29.803 29.700 0.025 0.000 0.746 144 E HN 0.402 nan 8.360 nan 0.000 0.452 145 I N -0.368 120.210 120.570 0.013 0.000 2.740 145 I HA 0.451 4.621 4.170 0.000 0.000 0.303 145 I C 0.426 176.543 176.117 0.000 0.000 1.044 145 I CA -0.322 60.980 61.300 0.003 0.000 1.064 145 I CB 2.065 40.065 38.000 0.000 0.000 1.249 145 I HN 0.306 nan 8.210 nan 0.000 0.433 146 G N 2.835 111.630 108.800 -0.008 0.000 2.760 146 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 146 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 146 G C -0.371 174.522 174.900 -0.011 0.000 1.359 146 G CA -0.233 44.860 45.100 -0.012 0.000 0.861 146 G HN 0.768 nan 8.290 nan 0.000 0.541 147 S N 0.912 116.604 115.700 -0.013 0.000 2.548 147 S HA 0.567 5.037 4.470 0.000 0.000 0.277 147 S C -0.147 174.459 174.600 0.010 0.000 1.315 147 S CA -0.283 57.912 58.200 -0.007 0.000 1.050 147 S CB 1.240 64.435 63.200 -0.008 0.000 0.918 147 S HN 0.623 nan 8.310 nan 0.000 0.497 148 P HA 0.044 nan 4.420 nan 0.000 0.241 148 P C 0.067 177.393 177.300 0.043 0.000 1.191 148 P CA 0.106 63.231 63.100 0.041 0.000 0.771 148 P CB -0.107 31.630 31.700 0.061 0.000 0.929 149 V N 1.523 121.461 119.914 0.041 0.000 2.493 149 V HA 0.187 4.308 4.120 0.000 0.000 0.292 149 V C 1.828 177.937 176.094 0.024 0.000 1.016 149 V CA 1.431 63.762 62.300 0.051 0.000 1.097 149 V CB -0.747 31.133 31.823 0.094 0.000 0.947 149 V HN 0.475 nan 8.190 nan 0.000 0.479 150 G N 5.071 113.885 108.800 0.023 0.000 2.187 150 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 150 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 150 G C 0.753 175.651 174.900 -0.003 0.000 1.000 150 G CA 0.875 45.967 45.100 -0.014 0.000 0.718 150 G HN 0.734 nan 8.290 nan 0.000 0.519 151 R N -0.690 119.824 120.500 0.023 0.000 2.566 151 R HA 0.290 4.630 4.340 0.000 0.000 0.388 151 R C 0.631 176.960 176.300 0.048 0.000 0.989 151 R CA 0.332 56.448 56.100 0.027 0.000 1.164 151 R CB 0.697 31.006 30.300 0.015 0.000 1.459 151 R HN 0.289 nan 8.270 nan 0.000 0.553 152 S N 0.264 116.001 115.700 0.062 0.000 2.707 152 S HA 0.400 4.870 4.470 0.000 0.000 0.276 152 S C -0.103 174.548 174.600 0.084 0.000 1.179 152 S CA -0.547 57.697 58.200 0.075 0.000 0.992 152 S CB 1.687 64.934 63.200 0.078 0.000 1.030 152 S HN 0.085 nan 8.310 nan 0.000 0.554 156 W N 3.136 124.215 121.300 -0.369 0.000 3.439 156 W HA 0.731 5.391 4.660 0.000 0.000 0.323 156 W C -2.493 173.933 176.519 -0.155 0.000 1.174 156 W CA -2.069 55.182 57.345 -0.157 0.000 1.224 156 W CB 1.816 31.225 29.460 -0.084 0.000 1.348 156 W HN 0.144 nan 8.180 nan 0.000 0.498 157 L N 6.106 127.454 121.223 0.209 0.000 2.580 157 L HA 0.587 4.927 4.340 0.000 0.000 0.266 157 L C -1.180 175.692 176.870 0.003 0.000 0.955 157 L CA 0.038 54.859 54.840 -0.033 0.000 0.886 157 L CB 2.045 44.106 42.059 0.005 0.000 1.263 157 L HN 0.437 nan 8.230 nan 0.000 0.406 158 T N 5.086 119.539 114.554 -0.168 0.000 2.932 158 T HA 0.678 5.028 4.350 0.000 0.000 0.318 158 T C -2.957 171.667 174.700 -0.127 0.000 1.265 158 T CA -0.975 61.096 62.100 -0.050 0.000 1.036 158 T CB 2.240 71.142 68.868 0.057 0.000 1.209 158 T HN 0.454 nan 8.240 nan 0.000 0.484 159 P HA 0.458 nan 4.420 nan 0.000 0.283 159 P C -2.417 174.758 177.300 -0.208 0.000 1.271 159 P CA -1.692 61.279 63.100 -0.216 0.000 0.841 159 P CB 1.142 32.643 31.700 -0.332 0.000 1.122 160 P HA -0.153 nan 4.420 nan 0.000 0.215 160 P C 1.608 178.813 177.300 -0.158 0.000 1.153 160 P CA 1.722 64.736 63.100 -0.143 0.000 0.853 160 P CB -0.198 31.426 31.700 -0.127 0.000 0.788 161 R N -1.406 118.911 120.500 -0.304 0.000 2.170 161 R HA -0.174 4.166 4.340 0.000 0.000 0.242 161 R C 1.071 177.217 176.300 -0.257 0.000 1.145 161 R CA 1.572 57.432 56.100 -0.400 0.000 0.984 161 R CB -1.483 28.348 30.300 -0.782 0.000 0.869 161 R HN 0.196 nan 8.270 nan 0.000 0.455 162 Y N 0.694 120.911 120.300 -0.139 0.000 2.462 162 Y HA 0.267 4.817 4.550 0.001 0.000 0.293 162 Y C 1.329 177.251 175.900 0.037 0.000 1.195 162 Y CA -0.542 57.530 58.100 -0.046 0.000 1.276 162 Y CB 0.174 38.630 38.460 -0.007 0.000 1.082 162 Y HN 0.035 nan 8.280 nan 0.000 0.514 163 L N -0.781 120.535 121.223 0.156 0.000 2.766 163 L HA 0.218 4.559 4.340 0.000 0.000 0.242 163 L C 0.183 177.130 176.870 0.129 0.000 1.136 163 L CA 0.132 55.067 54.840 0.158 0.000 0.933 163 L CB 0.328 42.465 42.059 0.130 0.000 1.241 163 L HN 0.007 nan 8.230 nan 0.000 0.522 164 L N 0.142 121.429 121.223 0.106 0.000 2.439 164 L HA 0.159 4.500 4.340 0.000 0.000 0.259 164 L C 1.454 178.390 176.870 0.110 0.000 1.129 164 L CA -0.348 54.549 54.840 0.096 0.000 0.803 164 L CB 0.873 42.979 42.059 0.078 0.000 1.161 164 L HN 0.097 nan 8.230 nan 0.000 0.462 165 L N -2.119 119.160 121.223 0.094 0.000 2.395 165 L HA 0.269 4.609 4.340 0.000 0.000 0.218 165 L C 0.182 177.105 176.870 0.089 0.000 1.130 165 L CA 0.907 55.798 54.840 0.086 0.000 0.826 165 L CB -0.051 42.050 42.059 0.070 0.000 0.941 165 L HN 0.586 nan 8.230 nan 0.000 0.451 166 E N -1.101 119.162 120.200 0.104 0.000 2.366 166 E HA 0.458 4.808 4.350 0.000 0.000 0.278 166 E C -1.553 175.160 176.600 0.188 0.000 0.923 166 E CA -0.719 55.751 56.400 0.117 0.000 0.761 166 E CB 2.003 31.747 29.700 0.073 0.000 1.231 166 E HN 0.255 nan 8.360 nan 0.000 0.443 167 H N 0.000 119.111 119.070 0.068 0.000 2.539 167 H HA 0.000 4.556 4.556 0.000 0.000 0.296 167 H CA 0.000 56.093 56.048 0.075 0.000 1.023 167 H CB 0.000 29.844 29.762 0.136 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496