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 1ejb_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVKGLGKPDQ VYDGSKIRVG IIHARWNRVI IDALVKGAIE RMASLGVEEN DATA SEQUENCE NIIIETVPGS YELPWGTKRF VDRQAKLGKP LDVVIPIGVL IKGSTMHFEY DATA SEQUENCE ISDSTTHALM NLQEKVDMPV IFGLLTCMTE EQALARAGID EAHSMHNHGE DATA SEQUENCE DWGAAAVEMA VKFGKNAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N 2.240 122.154 119.914 0.000 0.000 2.508 2 V HA 0.212 4.332 4.120 0.000 0.000 0.281 2 V C 0.865 176.960 176.094 0.001 0.000 1.041 2 V CA 0.087 62.388 62.300 0.001 0.000 1.016 2 V CB 0.974 32.798 31.823 0.003 0.000 0.984 2 V HN 0.838 nan 8.190 nan 0.000 0.478 3 K N 3.934 124.334 120.400 0.000 0.000 2.412 3 K HA 0.355 4.675 4.320 0.000 0.000 0.281 3 K C 1.208 177.811 176.600 0.004 0.000 1.027 3 K CA 0.844 57.130 56.287 -0.000 0.000 0.989 3 K CB 0.188 32.686 32.500 -0.004 0.000 0.935 3 K HN 1.024 nan 8.250 nan 0.000 0.475 4 G N 3.035 111.838 108.800 0.004 0.000 2.205 4 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 4 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 4 G C -0.152 174.755 174.900 0.012 0.000 0.980 4 G CA 0.243 45.349 45.100 0.010 0.000 0.632 4 G HN 0.577 nan 8.290 nan 0.000 0.533 5 L N 1.249 122.477 121.223 0.009 0.000 2.410 5 L HA 0.542 4.883 4.340 0.000 0.000 0.273 5 L C 1.625 178.499 176.870 0.007 0.000 1.144 5 L CA 1.660 56.505 54.840 0.009 0.000 0.863 5 L CB 0.611 42.674 42.059 0.007 0.000 1.140 5 L HN 1.536 nan 8.230 nan 0.000 0.463 6 G N 3.010 111.815 108.800 0.009 0.000 2.212 6 G HA2 -0.364 3.596 3.960 0.000 0.000 0.266 6 G HA3 -0.364 3.596 3.960 0.000 0.000 0.266 6 G C 0.603 175.506 174.900 0.004 0.000 0.978 6 G CA 0.489 45.593 45.100 0.006 0.000 0.632 6 G HN 0.840 nan 8.290 nan 0.000 0.537 7 K N 2.057 122.461 120.400 0.006 0.000 2.511 7 K HA 0.288 4.608 4.320 0.000 0.000 0.280 7 K C -1.167 175.434 176.600 0.002 0.000 1.008 7 K CA -0.515 55.773 56.287 0.002 0.000 1.050 7 K CB 0.531 33.034 32.500 0.006 0.000 0.889 7 K HN 0.231 nan 8.250 nan 0.000 0.484 8 P HA 0.095 nan 4.420 nan 0.000 0.274 8 P C -1.065 176.228 177.300 -0.011 0.000 1.256 8 P CA -0.340 62.754 63.100 -0.010 0.000 0.795 8 P CB 0.429 32.116 31.700 -0.021 0.000 1.038 9 D N 0.959 121.355 120.400 -0.006 0.000 2.371 9 D HA 0.100 4.740 4.640 0.000 0.000 0.256 9 D C 0.543 176.808 176.300 -0.059 0.000 1.193 9 D CA 0.433 54.433 54.000 -0.000 0.000 0.881 9 D CB 0.301 41.112 40.800 0.018 0.000 1.143 9 D HN 0.246 nan 8.370 nan 0.000 0.473 10 Q N 0.418 120.141 119.800 -0.128 0.000 2.185 10 Q HA 0.561 4.901 4.340 0.000 0.000 0.225 10 Q C -0.391 175.323 176.000 -0.476 0.000 0.983 10 Q CA -1.044 54.580 55.803 -0.298 0.000 0.950 10 Q CB 1.499 30.067 28.738 -0.284 0.000 1.176 10 Q HN 0.189 nan 8.270 nan 0.000 0.510 11 V N 1.165 120.800 119.914 -0.464 0.000 2.472 11 V HA 0.273 4.393 4.120 0.000 0.000 0.290 11 V C -1.113 174.635 176.094 -0.577 0.000 1.037 11 V CA -0.482 61.591 62.300 -0.378 0.000 0.908 11 V CB 0.560 32.283 31.823 -0.165 0.000 0.985 11 V HN 0.535 nan 8.190 nan 0.000 0.454 12 Y N 1.837 122.135 120.300 -0.004 0.000 2.360 12 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 12 Y C 0.194 176.092 175.900 -0.002 0.000 1.039 12 Y CA -0.775 57.321 58.100 -0.007 0.000 1.109 12 Y CB 1.344 39.801 38.460 -0.005 0.000 1.201 12 Y HN 0.578 nan 8.280 nan 0.000 0.458 13 D N 1.907 122.384 120.400 0.128 0.000 2.359 13 D HA 0.210 4.850 4.640 0.000 0.000 0.230 13 D C 0.681 177.029 176.300 0.081 0.000 1.118 13 D CA -0.294 53.750 54.000 0.073 0.000 0.844 13 D CB 1.267 42.089 40.800 0.037 0.000 1.059 13 D HN 0.820 nan 8.370 nan 0.000 0.493 14 G N 2.081 110.923 108.800 0.070 0.000 3.233 14 G HA2 -0.062 3.898 3.960 0.000 0.000 0.227 14 G HA3 -0.062 3.898 3.960 0.000 0.000 0.227 14 G C 1.350 176.271 174.900 0.035 0.000 1.175 14 G CA 0.384 45.516 45.100 0.053 0.000 0.781 14 G HN 0.496 nan 8.290 nan 0.000 0.542 15 S N 0.892 116.610 115.700 0.031 0.000 2.400 15 S HA -0.069 4.401 4.470 0.000 0.000 0.232 15 S C 1.866 176.476 174.600 0.016 0.000 1.025 15 S CA 0.862 59.075 58.200 0.022 0.000 0.993 15 S CB -0.027 63.183 63.200 0.018 0.000 0.808 15 S HN 0.134 nan 8.310 nan 0.000 0.478 16 K N 1.520 121.928 120.400 0.014 0.000 2.404 16 K HA 0.385 4.705 4.320 0.000 0.000 0.194 16 K C 0.824 177.425 176.600 0.001 0.000 1.023 16 K CA -0.107 56.184 56.287 0.006 0.000 1.094 16 K CB -0.263 32.240 32.500 0.004 0.000 0.841 16 K HN 0.775 nan 8.250 nan 0.000 0.523 17 I N -2.008 118.565 120.570 0.005 0.000 2.664 17 I HA 0.386 4.556 4.170 0.000 0.000 0.308 17 I C -0.234 175.881 176.117 -0.003 0.000 0.984 17 I CA -1.044 60.254 61.300 -0.004 0.000 1.213 17 I CB 1.417 39.415 38.000 -0.002 0.000 1.379 17 I HN -0.209 nan 8.210 nan 0.000 0.501 18 R N 4.116 124.606 120.500 -0.016 0.000 2.393 18 R HA 0.686 5.027 4.340 0.000 0.000 0.315 18 R C -1.871 174.415 176.300 -0.024 0.000 0.952 18 R CA -0.558 55.531 56.100 -0.018 0.000 0.842 18 R CB 1.785 32.064 30.300 -0.034 0.000 1.163 18 R HN 0.699 nan 8.270 nan 0.000 0.450 19 V N 3.290 123.205 119.914 0.001 0.000 2.513 19 V HA 0.593 4.713 4.120 0.000 0.000 0.299 19 V C 0.491 176.607 176.094 0.037 0.000 1.035 19 V CA -0.763 61.545 62.300 0.013 0.000 0.889 19 V CB 1.799 33.650 31.823 0.046 0.000 0.988 19 V HN 0.929 nan 8.190 nan 0.000 0.440 20 G N 3.855 112.669 108.800 0.023 0.000 2.371 20 G HA2 0.751 4.711 3.960 0.000 0.000 0.326 20 G HA3 0.751 4.711 3.960 0.000 0.000 0.326 20 G C -0.965 174.093 174.900 0.264 0.000 1.127 20 G CA -0.514 44.682 45.100 0.159 0.000 0.885 20 G HN 0.609 nan 8.290 nan 0.000 0.477 21 I N 1.969 122.738 120.570 0.332 0.000 2.418 21 I HA 0.393 4.563 4.170 0.000 0.000 0.287 21 I C -0.744 175.481 176.117 0.180 0.000 1.008 21 I CA -0.602 60.840 61.300 0.237 0.000 1.104 21 I CB 2.089 40.209 38.000 0.200 0.000 1.264 21 I HN 0.332 nan 8.210 nan 0.000 0.438 22 I N 7.246 127.891 120.570 0.125 0.000 2.447 22 I HA 0.442 4.613 4.170 0.000 0.000 0.287 22 I C -1.066 175.054 176.117 0.004 0.000 1.023 22 I CA -0.219 61.033 61.300 -0.080 0.000 1.083 22 I CB 0.898 38.829 38.000 -0.115 0.000 1.245 22 I HN 0.691 nan 8.210 nan 0.000 0.434 23 H N 5.707 124.757 119.070 -0.034 0.000 2.690 23 H HA 0.875 5.431 4.556 0.000 0.000 0.368 23 H C -0.680 174.659 175.328 0.019 0.000 1.150 23 H CA -0.718 55.334 56.048 0.007 0.000 1.174 23 H CB 1.296 31.080 29.762 0.036 0.000 1.684 23 H HN 0.622 nan 8.280 nan 0.000 0.538 24 A N 1.816 124.758 122.820 0.204 0.000 2.296 24 A HA 0.377 4.697 4.320 0.000 0.000 0.264 24 A C 0.715 178.493 177.584 0.323 0.000 1.097 24 A CA -0.717 51.437 52.037 0.195 0.000 0.811 24 A CB 0.354 19.447 19.000 0.154 0.000 1.072 24 A HN 0.919 nan 8.150 nan 0.000 0.495 25 R N -1.193 119.491 120.500 0.306 0.000 2.476 25 R HA 0.064 4.404 4.340 0.000 0.000 0.276 25 R C -1.054 175.407 176.300 0.269 0.000 0.941 25 R CA -0.286 55.977 56.100 0.271 0.000 1.088 25 R CB 0.331 30.743 30.300 0.187 0.000 1.216 25 R HN 0.726 nan 8.270 nan 0.000 0.533 26 W N 2.192 123.538 121.300 0.076 0.000 2.218 26 W HA 0.172 4.832 4.660 0.000 0.000 0.326 26 W C 0.633 177.184 176.519 0.053 0.000 1.276 26 W CA -0.146 57.236 57.345 0.062 0.000 1.210 26 W CB 0.269 29.771 29.460 0.070 0.000 1.143 26 W HN 0.109 nan 8.180 nan 0.000 0.563 27 N N 1.383 120.219 118.700 0.226 0.000 2.738 27 N HA -0.241 4.500 4.740 0.000 0.000 0.249 27 N C 1.212 176.776 175.510 0.091 0.000 1.047 27 N CA 0.820 53.955 53.050 0.141 0.000 0.707 27 N CB -0.962 37.625 38.487 0.166 0.000 0.937 27 N HN 0.402 nan 8.380 nan 0.000 0.545 28 R N 0.802 121.341 120.500 0.064 0.000 2.091 28 R HA 0.000 4.341 4.340 0.000 0.000 0.238 28 R C 1.870 178.171 176.300 0.000 0.000 1.136 28 R CA 1.846 57.967 56.100 0.035 0.000 0.959 28 R CB -0.525 29.793 30.300 0.029 0.000 0.856 28 R HN 0.299 nan 8.270 nan 0.000 0.437 29 V N 0.439 120.352 119.914 -0.001 0.000 2.407 29 V HA -0.223 3.897 4.120 0.000 0.000 0.248 29 V C 2.219 178.301 176.094 -0.020 0.000 1.055 29 V CA 1.956 64.247 62.300 -0.014 0.000 1.049 29 V CB -0.379 31.436 31.823 -0.013 0.000 0.662 29 V HN 0.293 nan 8.190 nan 0.000 0.455 30 I N -0.699 119.867 120.570 -0.008 0.000 2.202 30 I HA -0.200 3.970 4.170 0.000 0.000 0.242 30 I C 2.369 178.476 176.117 -0.018 0.000 1.091 30 I CA 1.204 62.496 61.300 -0.013 0.000 1.368 30 I CB -0.392 37.611 38.000 0.004 0.000 1.058 30 I HN 0.185 nan 8.210 nan 0.000 0.410 31 I N 1.060 121.625 120.570 -0.008 0.000 2.113 31 I HA -0.348 3.822 4.170 0.000 0.000 0.242 31 I C 2.219 178.264 176.117 -0.121 0.000 1.064 31 I CA 1.942 63.215 61.300 -0.045 0.000 1.320 31 I CB -1.285 36.679 38.000 -0.060 0.000 1.028 31 I HN 0.297 nan 8.210 nan 0.000 0.406 32 D N 0.835 121.156 120.400 -0.132 0.000 2.149 32 D HA -0.145 4.495 4.640 0.000 0.000 0.198 32 D C 2.224 178.480 176.300 -0.074 0.000 0.990 32 D CA 1.620 55.544 54.000 -0.126 0.000 0.839 32 D CB -0.109 40.643 40.800 -0.080 0.000 0.948 32 D HN 0.374 nan 8.370 nan 0.000 0.460 33 A N 0.359 123.145 122.820 -0.055 0.000 1.898 33 A HA -0.083 4.237 4.320 0.000 0.000 0.216 33 A C 2.389 179.937 177.584 -0.059 0.000 1.181 33 A CA 0.770 52.779 52.037 -0.047 0.000 0.620 33 A CB -0.675 18.298 19.000 -0.045 0.000 0.819 33 A HN 0.197 nan 8.150 nan 0.000 0.442 34 L N -0.583 120.602 121.223 -0.062 0.000 2.017 34 L HA -0.159 4.181 4.340 0.000 0.000 0.208 34 L C 2.540 179.406 176.870 -0.008 0.000 1.073 34 L CA 1.092 55.888 54.840 -0.074 0.000 0.745 34 L CB -0.629 41.441 42.059 0.018 0.000 0.894 34 L HN 0.235 nan 8.230 nan 0.000 0.432 35 V N 0.193 120.111 119.914 0.007 0.000 2.287 35 V HA -0.345 3.775 4.120 0.000 0.000 0.248 35 V C 2.580 178.690 176.094 0.027 0.000 1.053 35 V CA 2.127 64.446 62.300 0.032 0.000 1.027 35 V CB -0.585 31.215 31.823 -0.037 0.000 0.646 35 V HN 0.460 nan 8.190 nan 0.000 0.447 36 K N 0.192 120.590 120.400 -0.003 0.000 2.103 36 K HA -0.158 4.162 4.320 0.000 0.000 0.207 36 K C 2.133 178.736 176.600 0.006 0.000 1.048 36 K CA 1.692 57.981 56.287 0.004 0.000 0.930 36 K CB -0.576 31.921 32.500 -0.006 0.000 0.716 36 K HN 0.499 nan 8.250 nan 0.000 0.444 37 G N 0.312 109.104 108.800 -0.013 0.000 2.402 37 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 37 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 37 G C 1.567 176.468 174.900 0.001 0.000 1.162 37 G CA 0.822 45.909 45.100 -0.021 0.000 0.777 37 G HN 0.433 nan 8.290 nan 0.000 0.539 38 A N 0.830 123.665 122.820 0.025 0.000 1.877 38 A HA 0.020 4.340 4.320 0.000 0.000 0.216 38 A C 2.402 180.031 177.584 0.075 0.000 1.186 38 A CA 1.356 53.441 52.037 0.081 0.000 0.620 38 A CB -0.389 18.705 19.000 0.158 0.000 0.822 38 A HN 0.372 nan 8.150 nan 0.000 0.443 39 I N -0.418 120.192 120.570 0.066 0.000 2.127 39 I HA -0.293 3.877 4.170 0.000 0.000 0.241 39 I C 2.561 178.706 176.117 0.046 0.000 1.075 39 I CA 1.853 63.188 61.300 0.059 0.000 1.334 39 I CB -0.510 37.522 38.000 0.054 0.000 1.040 39 I HN 0.424 nan 8.210 nan 0.000 0.405 40 E N 0.208 120.428 120.200 0.034 0.000 2.085 40 E HA -0.290 4.060 4.350 0.000 0.000 0.194 40 E C 2.234 178.853 176.600 0.031 0.000 0.994 40 E CA 1.144 57.560 56.400 0.027 0.000 0.801 40 E CB -0.125 29.586 29.700 0.018 0.000 0.743 40 E HN 0.222 nan 8.360 nan 0.000 0.453 41 R N 1.001 121.522 120.500 0.035 0.000 2.075 41 R HA -0.049 4.291 4.340 0.000 0.000 0.232 41 R C 2.069 178.399 176.300 0.051 0.000 1.126 41 R CA 1.495 57.620 56.100 0.041 0.000 0.963 41 R CB -0.277 30.050 30.300 0.045 0.000 0.858 41 R HN 0.154 nan 8.270 nan 0.000 0.435 42 M N -0.438 119.197 119.600 0.058 0.000 2.117 42 M HA -0.054 4.426 4.480 0.000 0.000 0.262 42 M C 2.246 178.575 176.300 0.049 0.000 1.065 42 M CA 1.819 57.155 55.300 0.060 0.000 1.114 42 M CB -0.384 32.255 32.600 0.066 0.000 1.361 42 M HN 0.305 nan 8.290 nan 0.000 0.408 43 A N 0.561 123.407 122.820 0.043 0.000 1.933 43 A HA -0.171 4.149 4.320 0.000 0.000 0.218 43 A C 2.288 179.890 177.584 0.031 0.000 1.175 43 A CA 2.146 54.203 52.037 0.034 0.000 0.628 43 A CB -0.926 18.092 19.000 0.031 0.000 0.814 43 A HN 0.598 nan 8.150 nan 0.000 0.444 44 S N -0.246 115.473 115.700 0.030 0.000 2.419 44 S HA -0.021 4.449 4.470 0.000 0.000 0.233 44 S C 1.446 176.064 174.600 0.030 0.000 1.016 44 S CA 1.334 59.549 58.200 0.026 0.000 0.974 44 S CB -0.525 62.689 63.200 0.023 0.000 0.786 44 S HN 0.442 nan 8.310 nan 0.000 0.492 45 L N 0.826 122.074 121.223 0.041 0.000 2.611 45 L HA 0.386 4.726 4.340 0.000 0.000 0.229 45 L C 1.821 178.719 176.870 0.046 0.000 1.137 45 L CA 0.318 55.189 54.840 0.051 0.000 0.901 45 L CB -0.273 41.831 42.059 0.076 0.000 1.098 45 L HN 0.620 nan 8.230 nan 0.000 0.456 46 G N -0.510 108.312 108.800 0.035 0.000 2.195 46 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 46 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 46 G C 0.306 175.224 174.900 0.030 0.000 0.990 46 G CA -0.119 44.999 45.100 0.030 0.000 0.639 46 G HN 0.048 nan 8.290 nan 0.000 0.514 47 V N 2.344 122.279 119.914 0.036 0.000 2.540 47 V HA 0.240 4.360 4.120 0.000 0.000 0.297 47 V C 0.964 177.076 176.094 0.029 0.000 1.024 47 V CA 0.184 62.504 62.300 0.033 0.000 1.105 47 V CB 0.894 32.740 31.823 0.039 0.000 0.938 47 V HN 0.444 nan 8.190 nan 0.000 0.482 48 E N 3.924 124.139 120.200 0.025 0.000 2.398 48 E HA 0.059 4.409 4.350 0.000 0.000 0.263 48 E C 0.461 177.078 176.600 0.027 0.000 1.046 48 E CA -0.507 55.907 56.400 0.023 0.000 0.908 48 E CB 0.770 30.481 29.700 0.018 0.000 0.963 48 E HN 0.545 nan 8.360 nan 0.000 0.431 49 E N 1.996 122.212 120.200 0.027 0.000 2.153 49 E HA -0.186 4.164 4.350 0.000 0.000 0.194 49 E C 1.416 178.036 176.600 0.033 0.000 0.988 49 E CA 0.937 57.356 56.400 0.031 0.000 0.811 49 E CB -0.258 29.459 29.700 0.028 0.000 0.746 49 E HN 0.540 nan 8.360 nan 0.000 0.466 50 N N 0.557 119.273 118.700 0.027 0.000 2.550 50 N HA -0.096 4.644 4.740 0.000 0.000 0.186 50 N C 0.522 176.049 175.510 0.029 0.000 1.110 50 N CA 0.513 53.580 53.050 0.027 0.000 0.912 50 N CB -0.183 38.316 38.487 0.021 0.000 0.968 50 N HN -0.013 nan 8.380 nan 0.000 0.448 51 N N 0.257 118.974 118.700 0.028 0.000 2.251 51 N HA 0.260 5.000 4.740 0.000 0.000 0.217 51 N C -0.581 174.950 175.510 0.035 0.000 1.124 51 N CA -0.052 53.012 53.050 0.024 0.000 0.843 51 N CB 0.820 39.316 38.487 0.015 0.000 1.024 51 N HN 0.341 nan 8.380 nan 0.000 0.501 52 I N 1.927 122.528 120.570 0.051 0.000 2.390 52 I HA 0.292 4.462 4.170 0.000 0.000 0.283 52 I C -0.610 175.564 176.117 0.095 0.000 1.016 52 I CA -0.544 60.799 61.300 0.072 0.000 1.151 52 I CB 1.286 39.329 38.000 0.071 0.000 1.293 52 I HN -0.268 nan 8.210 nan 0.000 0.458 53 I N 6.914 127.566 120.570 0.136 0.000 2.354 53 I HA 0.410 4.580 4.170 0.000 0.000 0.292 53 I C 0.025 176.298 176.117 0.260 0.000 0.989 53 I CA -0.574 60.846 61.300 0.200 0.000 1.188 53 I CB 1.447 39.595 38.000 0.246 0.000 1.342 53 I HN 0.309 nan 8.210 nan 0.000 0.457 54 I N 4.926 125.580 120.570 0.139 0.000 2.392 54 I HA 0.472 4.642 4.170 0.000 0.000 0.295 54 I C 0.117 176.135 176.117 -0.164 0.000 0.985 54 I CA -0.528 60.801 61.300 0.047 0.000 1.221 54 I CB 1.615 39.657 38.000 0.070 0.000 1.366 54 I HN 0.555 nan 8.210 nan 0.000 0.467 55 E N 3.465 123.419 120.200 -0.410 0.000 2.393 55 E HA 0.695 5.045 4.350 0.000 0.000 0.273 55 E C -1.073 175.191 176.600 -0.559 0.000 0.918 55 E CA -0.514 55.513 56.400 -0.622 0.000 0.773 55 E CB 2.072 30.970 29.700 -1.337 0.000 1.275 55 E HN 0.717 nan 8.360 nan 0.000 0.451 56 T N -0.804 113.467 114.554 -0.472 0.000 2.906 56 T HA 0.811 5.161 4.350 0.000 0.000 0.295 56 T C -0.483 174.072 174.700 -0.243 0.000 1.075 56 T CA -0.316 61.498 62.100 -0.477 0.000 1.005 56 T CB 0.988 69.590 68.868 -0.442 0.000 1.136 56 T HN 0.803 nan 8.240 nan 0.000 0.498 57 V N -1.495 118.334 119.914 -0.142 0.000 3.078 57 V HA 0.698 4.819 4.120 0.000 0.000 0.311 57 V C -2.432 173.696 176.094 0.056 0.000 1.138 57 V CA -2.473 59.812 62.300 -0.026 0.000 1.007 57 V CB 1.476 33.303 31.823 0.006 0.000 1.045 57 V HN 0.617 nan 8.190 nan 0.000 0.432 58 P HA 0.162 nan 4.420 nan 0.000 0.213 58 P C 0.662 178.144 177.300 0.303 0.000 1.170 58 P CA 1.904 65.120 63.100 0.193 0.000 0.893 58 P CB 0.046 31.859 31.700 0.187 0.000 0.784 59 G N -2.082 106.842 108.800 0.206 0.000 2.730 59 G HA2 0.355 4.315 3.960 0.000 0.000 0.289 59 G HA3 0.355 4.315 3.960 0.000 0.000 0.289 59 G C 0.641 175.554 174.900 0.021 0.000 1.341 59 G CA -0.169 44.974 45.100 0.071 0.000 0.932 59 G HN -0.133 nan 8.290 nan 0.000 0.481 60 S N -0.919 114.739 115.700 -0.069 0.000 2.399 60 S HA -0.166 4.304 4.470 0.000 0.000 0.231 60 S C 1.735 176.339 174.600 0.006 0.000 1.022 60 S CA 1.256 59.436 58.200 -0.034 0.000 0.983 60 S CB -0.421 62.733 63.200 -0.077 0.000 0.803 60 S HN 0.531 nan 8.310 nan 0.000 0.480 61 Y N 2.190 122.427 120.300 -0.105 0.000 2.274 61 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 61 Y C 1.851 177.749 175.900 -0.004 0.000 1.145 61 Y CA 1.432 59.493 58.100 -0.066 0.000 1.203 61 Y CB -0.033 38.371 38.460 -0.094 0.000 0.984 61 Y HN 0.166 nan 8.280 nan 0.000 0.533 62 E N 0.070 120.384 120.200 0.190 0.000 2.478 62 E HA -0.068 4.282 4.350 0.000 0.000 0.198 62 E C 1.906 178.562 176.600 0.092 0.000 1.046 62 E CA 0.384 56.882 56.400 0.164 0.000 0.870 62 E CB -0.271 29.520 29.700 0.153 0.000 0.818 62 E HN 0.529 nan 8.360 nan 0.000 0.527 63 L N 0.533 121.778 121.223 0.035 0.000 2.017 63 L HA -0.131 4.209 4.340 0.000 0.000 0.208 63 L C -0.674 176.212 176.870 0.028 0.000 1.073 63 L CA 1.369 56.219 54.840 0.017 0.000 0.745 63 L CB -1.284 40.770 42.059 -0.009 0.000 0.894 63 L HN 0.173 nan 8.230 nan 0.000 0.432 64 P HA -0.239 nan 4.420 nan 0.000 0.214 64 P C 1.382 178.760 177.300 0.129 0.000 1.163 64 P CA 1.567 64.695 63.100 0.046 0.000 0.883 64 P CB -0.189 31.512 31.700 0.002 0.000 0.788 65 W N 0.496 121.777 121.300 -0.031 0.000 2.418 65 W HA -0.039 4.621 4.660 0.000 0.000 0.292 65 W C 2.054 178.587 176.519 0.023 0.000 1.213 65 W CA 1.384 58.729 57.345 -0.000 0.000 1.283 65 W CB -0.679 28.787 29.460 0.009 0.000 1.119 65 W HN -0.059 nan 8.180 nan 0.000 0.542 66 G N 0.372 109.212 108.800 0.068 0.000 2.440 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 66 G C 1.388 176.267 174.900 -0.035 0.000 1.154 66 G CA 1.698 46.782 45.100 -0.026 0.000 0.767 66 G HN 0.226 nan 8.290 nan 0.000 0.552 67 T N 0.566 115.125 114.554 0.008 0.000 2.777 67 T HA -0.060 4.290 4.350 0.000 0.000 0.266 67 T C 2.273 176.951 174.700 -0.036 0.000 1.040 67 T CA 1.341 63.482 62.100 0.069 0.000 1.141 67 T CB -0.129 68.771 68.868 0.052 0.000 0.868 67 T HN 0.187 nan 8.240 nan 0.000 0.444 68 K N 1.194 121.494 120.400 -0.167 0.000 2.009 68 K HA -0.122 4.198 4.320 0.000 0.000 0.210 68 K C 2.291 178.672 176.600 -0.364 0.000 1.049 68 K CA 1.303 57.408 56.287 -0.303 0.000 0.929 68 K CB -0.121 32.082 32.500 -0.494 0.000 0.714 68 K HN 0.136 nan 8.250 nan 0.000 0.440 69 R N -0.154 120.058 120.500 -0.481 0.000 2.148 69 R HA -0.080 4.261 4.340 0.000 0.000 0.223 69 R C 2.210 178.459 176.300 -0.083 0.000 1.088 69 R CA 0.555 56.446 56.100 -0.348 0.000 0.985 69 R CB -0.818 29.230 30.300 -0.420 0.000 0.880 69 R HN 0.262 nan 8.270 nan 0.000 0.451 70 F N 1.567 121.398 119.950 -0.197 0.000 2.102 70 F HA -0.142 4.385 4.527 0.000 0.000 0.298 70 F C 2.115 177.849 175.800 -0.110 0.000 1.105 70 F CA 0.775 58.701 58.000 -0.124 0.000 1.239 70 F CB -0.654 38.285 39.000 -0.102 0.000 0.991 70 F HN -0.298 nan 8.300 nan 0.000 0.474 71 V N 0.783 120.587 119.914 -0.183 0.000 2.287 71 V HA -0.321 3.799 4.120 0.000 0.000 0.248 71 V C 2.300 178.286 176.094 -0.180 0.000 1.053 71 V CA 2.301 64.441 62.300 -0.268 0.000 1.027 71 V CB -0.718 30.984 31.823 -0.202 0.000 0.646 71 V HN 0.246 nan 8.190 nan 0.000 0.447 72 D N -0.427 119.888 120.400 -0.141 0.000 2.092 72 D HA -0.206 4.434 4.640 0.000 0.000 0.193 72 D C 2.288 178.543 176.300 -0.074 0.000 0.994 72 D CA 1.613 55.548 54.000 -0.109 0.000 0.828 72 D CB -0.328 40.401 40.800 -0.118 0.000 0.963 72 D HN 0.336 nan 8.370 nan 0.000 0.450 73 R N 0.352 120.826 120.500 -0.044 0.000 2.091 73 R HA -0.149 4.191 4.340 0.000 0.000 0.238 73 R C 2.160 178.447 176.300 -0.021 0.000 1.136 73 R CA 1.222 57.319 56.100 -0.006 0.000 0.959 73 R CB 0.088 30.421 30.300 0.055 0.000 0.856 73 R HN 0.116 nan 8.270 nan 0.000 0.437 74 Q N -0.124 119.636 119.800 -0.066 0.000 2.084 74 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 74 Q C 2.053 178.002 176.000 -0.085 0.000 0.978 74 Q CA 1.714 57.459 55.803 -0.097 0.000 0.844 74 Q CB -0.309 28.289 28.738 -0.233 0.000 0.898 74 Q HN 0.446 nan 8.270 nan 0.000 0.426 75 A N 1.120 123.882 122.820 -0.096 0.000 1.930 75 A HA -0.190 4.130 4.320 0.000 0.000 0.217 75 A C 2.120 179.675 177.584 -0.050 0.000 1.175 75 A CA 1.737 53.729 52.037 -0.075 0.000 0.627 75 A CB -0.385 18.568 19.000 -0.079 0.000 0.815 75 A HN 0.288 nan 8.150 nan 0.000 0.443 76 K N -0.424 119.951 120.400 -0.042 0.000 2.211 76 K HA 0.062 4.382 4.320 0.000 0.000 0.203 76 K C 1.509 178.098 176.600 -0.019 0.000 1.050 76 K CA 0.839 57.111 56.287 -0.026 0.000 0.945 76 K CB -0.226 32.261 32.500 -0.021 0.000 0.732 76 K HN 0.473 nan 8.250 nan 0.000 0.451 77 L N -0.415 120.797 121.223 -0.019 0.000 2.478 77 L HA 0.077 4.417 4.340 0.000 0.000 0.223 77 L C 1.066 177.927 176.870 -0.015 0.000 1.140 77 L CA 0.635 55.469 54.840 -0.011 0.000 0.842 77 L CB 0.065 42.122 42.059 -0.003 0.000 0.953 77 L HN 0.564 nan 8.230 nan 0.000 0.452 78 G N 0.129 108.915 108.800 -0.024 0.000 2.132 78 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 78 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 78 G C 0.240 175.124 174.900 -0.027 0.000 0.989 78 G CA -0.179 44.907 45.100 -0.024 0.000 0.676 78 G HN 0.210 nan 8.290 nan 0.000 0.522 79 K N 0.730 121.109 120.400 -0.035 0.000 3.084 79 K HA 0.293 4.613 4.320 0.000 0.000 0.172 79 K C -2.649 173.909 176.600 -0.069 0.000 1.078 79 K CA -1.470 54.793 56.287 -0.040 0.000 0.875 79 K CB 2.132 34.617 32.500 -0.025 0.000 1.064 79 K HN 0.334 nan 8.250 nan 0.000 0.597 80 P HA 0.083 nan 4.420 nan 0.000 0.269 80 P C 0.151 177.377 177.300 -0.123 0.000 1.209 80 P CA -0.186 62.850 63.100 -0.107 0.000 0.776 80 P CB 0.984 32.632 31.700 -0.087 0.000 0.876 81 L N 2.441 123.558 121.223 -0.176 0.000 2.395 81 L HA 0.190 4.530 4.340 0.000 0.000 0.269 81 L C 1.490 178.287 176.870 -0.122 0.000 1.133 81 L CA -0.080 54.657 54.840 -0.173 0.000 0.812 81 L CB 0.299 42.195 42.059 -0.272 0.000 1.125 81 L HN 0.330 nan 8.230 nan 0.000 0.452 82 D N 0.499 120.845 120.400 -0.089 0.000 2.355 82 D HA 0.120 4.760 4.640 0.000 0.000 0.206 82 D C -0.060 176.205 176.300 -0.059 0.000 1.010 82 D CA 0.793 54.751 54.000 -0.069 0.000 0.875 82 D CB 1.527 42.297 40.800 -0.050 0.000 0.966 82 D HN 0.195 nan 8.370 nan 0.000 0.512 83 V N 0.172 120.051 119.914 -0.058 0.000 3.167 83 V HA 0.454 4.574 4.120 0.000 0.000 0.293 83 V C -1.920 174.151 176.094 -0.038 0.000 1.379 83 V CA -0.770 61.508 62.300 -0.036 0.000 1.019 83 V CB 2.633 34.451 31.823 -0.008 0.000 1.115 83 V HN -0.206 nan 8.190 nan 0.000 0.442 84 V N 6.212 126.114 119.914 -0.019 0.000 2.841 84 V HA 0.669 4.790 4.120 0.000 0.000 0.310 84 V C -1.017 175.100 176.094 0.039 0.000 1.090 84 V CA -0.493 61.814 62.300 0.011 0.000 0.930 84 V CB 2.157 33.970 31.823 -0.016 0.000 1.014 84 V HN 0.776 nan 8.190 nan 0.000 0.425 85 I N 7.907 128.524 120.570 0.077 0.000 2.460 85 I HA 0.397 4.567 4.170 0.000 0.000 0.277 85 I C -2.492 173.655 176.117 0.050 0.000 1.057 85 I CA -1.796 59.536 61.300 0.053 0.000 1.179 85 I CB 1.812 39.877 38.000 0.108 0.000 1.329 85 I HN 0.438 nan 8.210 nan 0.000 0.478 86 P HA 0.344 nan 4.420 nan 0.000 0.281 86 P C -0.552 176.688 177.300 -0.100 0.000 1.252 86 P CA 0.063 63.155 63.100 -0.014 0.000 0.778 86 P CB 1.348 33.033 31.700 -0.025 0.000 0.895 87 I N 2.524 123.085 120.570 -0.015 0.000 2.466 87 I HA 0.648 4.818 4.170 0.000 0.000 0.289 87 I C 0.457 176.591 176.117 0.029 0.000 1.026 87 I CA -0.384 60.906 61.300 -0.017 0.000 1.078 87 I CB 2.408 40.499 38.000 0.152 0.000 1.249 87 I HN 0.409 nan 8.210 nan 0.000 0.429 88 G N 4.583 113.363 108.800 -0.033 0.000 2.690 88 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 88 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 88 G C -1.846 173.067 174.900 0.021 0.000 1.399 88 G CA -0.425 44.683 45.100 0.013 0.000 0.890 88 G HN 0.269 nan 8.290 nan 0.000 0.485 89 V N 1.277 121.232 119.914 0.068 0.000 2.443 89 V HA 0.481 4.601 4.120 0.000 0.000 0.293 89 V C -0.373 175.783 176.094 0.103 0.000 1.021 89 V CA -0.490 61.863 62.300 0.088 0.000 0.848 89 V CB 1.213 33.102 31.823 0.109 0.000 0.998 89 V HN 0.585 nan 8.190 nan 0.000 0.424 90 L N 6.291 127.587 121.223 0.122 0.000 2.296 90 L HA 0.648 4.988 4.340 0.000 0.000 0.286 90 L C -0.656 176.419 176.870 0.343 0.000 1.023 90 L CA -0.249 54.715 54.840 0.206 0.000 0.812 90 L CB 1.775 43.919 42.059 0.142 0.000 1.223 90 L HN 0.487 nan 8.230 nan 0.000 0.421 91 I N 3.097 123.819 120.570 0.253 0.000 2.436 91 I HA 0.276 4.446 4.170 0.000 0.000 0.289 91 I C -0.133 175.879 176.117 -0.175 0.000 1.010 91 I CA -1.033 60.285 61.300 0.030 0.000 1.098 91 I CB 1.954 39.977 38.000 0.038 0.000 1.266 91 I HN 0.420 nan 8.210 nan 0.000 0.434 92 K N 4.231 124.160 120.400 -0.784 0.000 2.511 92 K HA 0.294 4.614 4.320 0.000 0.000 0.280 92 K C 0.066 176.518 176.600 -0.246 0.000 1.008 92 K CA 0.472 56.266 56.287 -0.821 0.000 1.050 92 K CB 0.434 32.372 32.500 -0.937 0.000 0.889 92 K HN 0.751 nan 8.250 nan 0.000 0.484 93 G N 1.159 109.909 108.800 -0.082 0.000 3.217 93 G HA2 0.215 4.175 3.960 0.000 0.000 0.213 93 G HA3 0.215 4.175 3.960 0.000 0.000 0.213 93 G C -0.022 174.880 174.900 0.004 0.000 1.294 93 G CA -0.420 44.681 45.100 0.001 0.000 0.987 93 G HN 0.546 nan 8.290 nan 0.000 0.584 94 S N -0.613 115.101 115.700 0.025 0.000 2.470 94 S HA 0.084 4.554 4.470 0.000 0.000 0.225 94 S C 1.586 176.210 174.600 0.041 0.000 1.006 94 S CA 1.096 59.310 58.200 0.022 0.000 0.934 94 S CB -0.188 63.023 63.200 0.018 0.000 0.778 94 S HN 0.938 nan 8.310 nan 0.000 0.517 95 T N -0.496 114.095 114.554 0.063 0.000 2.867 95 T HA 0.354 4.704 4.350 0.000 0.000 0.286 95 T C 0.824 175.604 174.700 0.132 0.000 1.022 95 T CA -0.584 61.567 62.100 0.085 0.000 0.933 95 T CB 0.315 69.219 68.868 0.061 0.000 1.280 95 T HN -0.114 nan 8.240 nan 0.000 0.566 96 M N 0.040 119.748 119.600 0.179 0.000 2.505 96 M HA 0.144 4.624 4.480 0.000 0.000 0.230 96 M C 1.672 178.123 176.300 0.251 0.000 1.153 96 M CA 0.239 55.634 55.300 0.157 0.000 0.997 96 M CB -1.637 31.065 32.600 0.171 0.000 1.606 96 M HN 0.768 nan 8.290 nan 0.000 0.481 97 H N -0.521 118.646 119.070 0.162 0.000 2.319 97 H HA -0.237 4.319 4.556 0.000 0.000 0.297 97 H C 1.905 177.306 175.328 0.121 0.000 1.097 97 H CA 1.840 57.979 56.048 0.151 0.000 1.285 97 H CB 0.030 29.849 29.762 0.096 0.000 1.368 97 H HN 0.349 nan 8.280 nan 0.000 0.495 98 F N 2.131 122.126 119.950 0.076 0.000 2.091 98 F HA -0.245 4.282 4.527 0.000 0.000 0.299 98 F C 2.126 177.892 175.800 -0.056 0.000 1.103 98 F CA 1.925 59.920 58.000 -0.008 0.000 1.228 98 F CB -0.187 38.813 39.000 0.000 0.000 0.984 98 F HN 0.090 nan 8.300 nan 0.000 0.477 99 E N -0.498 119.634 120.200 -0.112 0.000 2.051 99 E HA -0.201 4.150 4.350 0.000 0.000 0.192 99 E C 2.017 178.391 176.600 -0.377 0.000 0.991 99 E CA 2.003 58.189 56.400 -0.357 0.000 0.799 99 E CB -0.724 28.759 29.700 -0.361 0.000 0.748 99 E HN 0.549 nan 8.360 nan 0.000 0.449 100 Y N 0.214 120.481 120.300 -0.055 0.000 2.200 100 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 100 Y C 2.088 177.938 175.900 -0.082 0.000 1.137 100 Y CA 0.703 58.770 58.100 -0.056 0.000 1.163 100 Y CB -0.430 38.013 38.460 -0.029 0.000 0.988 100 Y HN 0.029 nan 8.280 nan 0.000 0.518 101 I N -1.154 119.402 120.570 -0.023 0.000 2.202 101 I HA -0.288 3.882 4.170 0.000 0.000 0.242 101 I C 2.338 178.399 176.117 -0.093 0.000 1.091 101 I CA 1.377 62.665 61.300 -0.021 0.000 1.368 101 I CB -0.528 37.409 38.000 -0.105 0.000 1.058 101 I HN 0.048 nan 8.210 nan 0.000 0.410 102 S N 0.335 115.887 115.700 -0.246 0.000 2.359 102 S HA -0.257 4.213 4.470 0.000 0.000 0.224 102 S C 1.682 176.211 174.600 -0.118 0.000 1.035 102 S CA 1.943 59.984 58.200 -0.265 0.000 1.018 102 S CB -0.378 62.479 63.200 -0.571 0.000 0.876 102 S HN 0.495 nan 8.310 nan 0.000 0.448 103 D N 1.424 121.769 120.400 -0.091 0.000 2.084 103 D HA -0.102 4.538 4.640 0.000 0.000 0.194 103 D C 2.256 178.625 176.300 0.115 0.000 0.990 103 D CA 1.830 55.853 54.000 0.039 0.000 0.826 103 D CB -0.377 40.446 40.800 0.037 0.000 0.971 103 D HN 0.426 nan 8.370 nan 0.000 0.453 104 S N -1.401 114.331 115.700 0.053 0.000 2.383 104 S HA -0.137 4.333 4.470 0.000 0.000 0.227 104 S C 2.082 176.652 174.600 -0.049 0.000 1.026 104 S CA 1.632 59.839 58.200 0.011 0.000 0.981 104 S CB -0.912 62.290 63.200 0.004 0.000 0.818 104 S HN 0.236 nan 8.310 nan 0.000 0.472 105 T N 2.145 116.648 114.554 -0.086 0.000 2.777 105 T HA -0.049 4.302 4.350 0.000 0.000 0.266 105 T C 1.999 176.689 174.700 -0.016 0.000 1.040 105 T CA 1.846 63.883 62.100 -0.105 0.000 1.141 105 T CB -0.935 67.873 68.868 -0.100 0.000 0.868 105 T HN 0.567 nan 8.240 nan 0.000 0.444 106 T N 0.956 115.518 114.554 0.013 0.000 2.708 106 T HA -0.116 4.234 4.350 0.000 0.000 0.266 106 T C 1.767 176.364 174.700 -0.171 0.000 1.037 106 T CA 1.479 63.547 62.100 -0.053 0.000 1.146 106 T CB -0.441 68.324 68.868 -0.172 0.000 0.865 106 T HN 0.524 nan 8.240 nan 0.000 0.435 107 H N 0.930 119.935 119.070 -0.108 0.000 2.353 107 H HA 0.121 4.677 4.556 0.000 0.000 0.300 107 H C 2.448 177.726 175.328 -0.083 0.000 1.090 107 H CA 1.426 57.413 56.048 -0.101 0.000 1.327 107 H CB -0.343 29.371 29.762 -0.080 0.000 1.383 107 H HN 0.380 nan 8.280 nan 0.000 0.508 108 A N 0.595 123.440 122.820 0.041 0.000 1.902 108 A HA -0.134 4.186 4.320 0.000 0.000 0.217 108 A C 2.317 179.896 177.584 -0.008 0.000 1.181 108 A CA 1.354 53.390 52.037 -0.002 0.000 0.623 108 A CB -0.745 18.223 19.000 -0.053 0.000 0.818 108 A HN 0.335 nan 8.150 nan 0.000 0.443 109 L N -1.676 119.537 121.223 -0.016 0.000 2.056 109 L HA -0.198 4.142 4.340 0.000 0.000 0.207 109 L C 2.752 179.601 176.870 -0.035 0.000 1.078 109 L CA 1.685 56.521 54.840 -0.007 0.000 0.749 109 L CB -0.487 41.597 42.059 0.042 0.000 0.901 109 L HN 0.513 nan 8.230 nan 0.000 0.433 110 M N 0.509 120.059 119.600 -0.083 0.000 2.080 110 M HA -0.201 4.279 4.480 0.000 0.000 0.260 110 M C 1.829 178.091 176.300 -0.063 0.000 1.068 110 M CA 1.859 57.093 55.300 -0.111 0.000 1.109 110 M CB -0.567 31.921 32.600 -0.187 0.000 1.342 110 M HN 0.113 nan 8.290 nan 0.000 0.405 111 N N 0.112 118.792 118.700 -0.034 0.000 2.459 111 N HA -0.062 4.678 4.740 0.000 0.000 0.181 111 N C 1.542 177.047 175.510 -0.008 0.000 1.046 111 N CA 0.768 53.810 53.050 -0.013 0.000 0.904 111 N CB -0.431 38.061 38.487 0.009 0.000 0.964 111 N HN 0.362 nan 8.380 nan 0.000 0.444 112 L N 1.598 122.817 121.223 -0.006 0.000 2.201 112 L HA -0.076 4.264 4.340 0.000 0.000 0.212 112 L C 1.983 178.844 176.870 -0.016 0.000 1.105 112 L CA 1.349 56.189 54.840 0.000 0.000 0.775 112 L CB -0.341 41.720 42.059 0.004 0.000 0.913 112 L HN 0.089 nan 8.230 nan 0.000 0.440 113 Q N -0.520 119.264 119.800 -0.027 0.000 2.112 113 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 113 Q C 2.078 178.058 176.000 -0.033 0.000 0.987 113 Q CA 2.025 57.807 55.803 -0.035 0.000 0.858 113 Q CB -0.275 28.437 28.738 -0.044 0.000 0.905 113 Q HN 0.665 nan 8.270 nan 0.000 0.420 114 E N 0.981 121.165 120.200 -0.027 0.000 2.110 114 E HA -0.205 4.145 4.350 0.000 0.000 0.193 114 E C 1.487 178.076 176.600 -0.018 0.000 0.988 114 E CA 1.071 57.457 56.400 -0.023 0.000 0.804 114 E CB 0.231 29.921 29.700 -0.017 0.000 0.745 114 E HN 0.211 nan 8.360 nan 0.000 0.458 115 K N -0.169 120.223 120.400 -0.013 0.000 2.116 115 K HA -0.058 4.262 4.320 0.000 0.000 0.203 115 K C 2.006 178.590 176.600 -0.028 0.000 1.052 115 K CA 1.169 57.452 56.287 -0.008 0.000 0.952 115 K CB 0.148 32.657 32.500 0.014 0.000 0.729 115 K HN 0.123 nan 8.250 nan 0.000 0.446 116 V N -1.566 118.324 119.914 -0.040 0.000 3.541 116 V HA 0.076 4.196 4.120 0.000 0.000 0.267 116 V C 0.059 176.117 176.094 -0.061 0.000 1.213 116 V CA 0.343 62.606 62.300 -0.062 0.000 1.149 116 V CB -0.610 31.168 31.823 -0.075 0.000 0.822 116 V HN 0.338 nan 8.190 nan 0.000 0.462 117 D N 0.943 121.314 120.400 -0.049 0.000 2.689 117 D HA -0.201 4.439 4.640 0.000 0.000 0.237 117 D C -0.142 176.124 176.300 -0.057 0.000 1.148 117 D CA 1.636 55.606 54.000 -0.049 0.000 0.656 117 D CB -1.052 39.718 40.800 -0.049 0.000 1.050 117 D HN 0.978 nan 8.370 nan 0.000 0.426 118 M N -3.906 115.663 119.600 -0.052 0.000 2.732 118 M HA 0.631 5.111 4.480 0.000 0.000 0.272 118 M C -3.064 173.215 176.300 -0.035 0.000 1.203 118 M CA -1.804 53.468 55.300 -0.048 0.000 0.841 118 M CB 1.795 34.358 32.600 -0.063 0.000 1.685 118 M HN -0.325 nan 8.290 nan 0.000 0.492 119 P HA 0.324 nan 4.420 nan 0.000 0.271 119 P C -1.126 176.164 177.300 -0.015 0.000 1.216 119 P CA -0.367 62.727 63.100 -0.011 0.000 0.776 119 P CB 0.838 32.551 31.700 0.022 0.000 0.881 120 V N 4.892 124.796 119.914 -0.017 0.000 2.349 120 V HA 0.223 4.343 4.120 0.000 0.000 0.284 120 V C 0.222 176.312 176.094 -0.006 0.000 1.014 120 V CA -0.707 61.586 62.300 -0.012 0.000 0.826 120 V CB 1.088 32.903 31.823 -0.014 0.000 1.009 120 V HN 0.413 nan 8.190 nan 0.000 0.431 121 I N 4.215 124.779 120.570 -0.009 0.000 2.575 121 I HA 0.188 4.359 4.170 0.000 0.000 0.285 121 I C 0.079 176.144 176.117 -0.086 0.000 1.085 121 I CA -0.151 61.133 61.300 -0.027 0.000 1.403 121 I CB 0.609 38.603 38.000 -0.009 0.000 1.409 121 I HN 0.535 nan 8.210 nan 0.000 0.557 122 F N 5.162 124.928 119.950 -0.307 0.000 2.462 122 F HA 0.462 4.989 4.527 0.000 0.000 0.354 122 F C 0.978 176.284 175.800 -0.823 0.000 1.192 122 F CA -0.921 56.840 58.000 -0.399 0.000 1.173 122 F CB 0.274 39.116 39.000 -0.263 0.000 1.402 122 F HN 0.480 nan 8.300 nan 0.000 0.595 123 G N 6.996 115.078 108.800 -1.197 0.000 3.814 123 G HA2 0.226 4.186 3.960 0.000 0.000 0.293 123 G HA3 0.226 4.186 3.960 0.000 0.000 0.293 123 G C -0.228 173.924 174.900 -1.247 0.000 1.243 123 G CA -0.262 43.659 45.100 -1.965 0.000 1.053 123 G HN 0.491 nan 8.290 nan 0.000 0.562 124 L N 1.391 121.857 121.223 -1.262 0.000 2.272 124 L HA 0.461 4.801 4.340 0.000 0.000 0.289 124 L C -0.152 176.435 176.870 -0.472 0.000 1.032 124 L CA -0.630 53.771 54.840 -0.732 0.000 0.810 124 L CB 1.689 43.307 42.059 -0.735 0.000 1.205 124 L HN -0.002 nan 8.230 nan 0.000 0.422 125 L N 3.547 124.706 121.223 -0.106 0.000 2.326 125 L HA 0.336 4.676 4.340 0.000 0.000 0.278 125 L C 0.332 177.243 176.870 0.068 0.000 1.092 125 L CA -0.287 54.575 54.840 0.037 0.000 0.810 125 L CB 1.404 43.522 42.059 0.098 0.000 1.153 125 L HN 0.600 nan 8.230 nan 0.000 0.439 126 T N -1.040 113.599 114.554 0.142 0.000 3.241 126 T HA 0.405 4.756 4.350 0.000 0.000 0.387 126 T C -0.402 174.531 174.700 0.387 0.000 1.451 126 T CA -0.633 61.639 62.100 0.287 0.000 1.363 126 T CB 0.142 69.097 68.868 0.144 0.000 1.074 126 T HN 0.414 nan 8.240 nan 0.000 0.598 127 C N 3.551 123.027 119.300 0.293 0.000 2.358 127 C HA 0.544 5.004 4.460 0.000 0.000 0.354 127 C C 1.873 176.791 174.990 -0.120 0.000 1.183 127 C CA -0.928 58.145 59.018 0.091 0.000 2.150 127 C CB 1.071 28.836 27.740 0.041 0.000 2.361 127 C HN 0.810 nan 8.230 nan 0.000 0.535 128 M N 1.084 120.609 119.600 -0.125 0.000 2.435 128 M HA 0.075 4.555 4.480 0.000 0.000 0.265 128 M C 0.956 177.156 176.300 -0.166 0.000 1.104 128 M CA 0.932 56.101 55.300 -0.219 0.000 1.140 128 M CB -1.510 31.016 32.600 -0.123 0.000 1.372 128 M HN 0.914 nan 8.290 nan 0.000 0.456 129 T N -3.399 111.098 114.554 -0.095 0.000 2.901 129 T HA 0.365 4.715 4.350 0.000 0.000 0.293 129 T C 0.639 175.315 174.700 -0.041 0.000 1.084 129 T CA -0.770 61.290 62.100 -0.066 0.000 1.008 129 T CB 2.650 71.489 68.868 -0.048 0.000 1.170 129 T HN 0.198 nan 8.240 nan 0.000 0.509 130 E N 0.029 120.213 120.200 -0.028 0.000 2.106 130 E HA -0.181 4.170 4.350 0.000 0.000 0.192 130 E C 1.681 178.265 176.600 -0.027 0.000 0.984 130 E CA 1.241 57.632 56.400 -0.014 0.000 0.806 130 E CB 0.025 29.722 29.700 -0.006 0.000 0.750 130 E HN 0.763 nan 8.360 nan 0.000 0.458 131 E N 0.936 121.116 120.200 -0.033 0.000 2.085 131 E HA -0.235 4.115 4.350 0.000 0.000 0.194 131 E C 1.992 178.562 176.600 -0.049 0.000 0.994 131 E CA 1.708 58.083 56.400 -0.042 0.000 0.801 131 E CB -0.090 29.588 29.700 -0.037 0.000 0.743 131 E HN 0.318 nan 8.360 nan 0.000 0.453 132 Q N -0.540 119.234 119.800 -0.043 0.000 2.084 132 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 132 Q C 2.177 178.137 176.000 -0.067 0.000 0.978 132 Q CA 1.577 57.351 55.803 -0.047 0.000 0.844 132 Q CB -0.232 28.488 28.738 -0.030 0.000 0.898 132 Q HN 0.426 nan 8.270 nan 0.000 0.426 133 A N 0.559 123.349 122.820 -0.050 0.000 1.929 133 A HA -0.107 4.213 4.320 0.000 0.000 0.216 133 A C 2.036 179.572 177.584 -0.081 0.000 1.176 133 A CA 0.801 52.807 52.037 -0.053 0.000 0.628 133 A CB -0.537 18.459 19.000 -0.007 0.000 0.816 133 A HN 0.266 nan 8.150 nan 0.000 0.444 134 L N -0.631 120.549 121.223 -0.071 0.000 2.012 134 L HA -0.230 4.110 4.340 0.000 0.000 0.210 134 L C 3.107 179.908 176.870 -0.115 0.000 1.073 134 L CA 1.214 56.003 54.840 -0.086 0.000 0.748 134 L CB -0.572 41.439 42.059 -0.080 0.000 0.891 134 L HN 0.438 nan 8.230 nan 0.000 0.431 135 A N 0.093 122.844 122.820 -0.114 0.000 1.933 135 A HA -0.198 4.122 4.320 0.000 0.000 0.218 135 A C 2.301 179.778 177.584 -0.178 0.000 1.175 135 A CA 1.473 53.439 52.037 -0.118 0.000 0.628 135 A CB -0.465 18.484 19.000 -0.085 0.000 0.814 135 A HN 0.338 nan 8.150 nan 0.000 0.444 136 R N -0.777 119.565 120.500 -0.264 0.000 2.307 136 R HA 0.157 4.497 4.340 0.000 0.000 0.199 136 R C 1.435 177.467 176.300 -0.446 0.000 1.000 136 R CA 0.633 56.412 56.100 -0.535 0.000 1.023 136 R CB -0.124 29.806 30.300 -0.617 0.000 0.908 136 R HN 0.464 nan 8.270 nan 0.000 0.473 137 A N -0.242 122.426 122.820 -0.254 0.000 2.430 137 A HA 0.332 4.652 4.320 0.000 0.000 0.243 137 A C 1.186 178.697 177.584 -0.122 0.000 1.254 137 A CA 0.321 52.242 52.037 -0.194 0.000 0.914 137 A CB 0.269 19.193 19.000 -0.127 0.000 0.998 137 A HN 0.299 nan 8.150 nan 0.000 0.515 138 G N 0.532 109.272 108.800 -0.101 0.000 2.179 138 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 138 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 138 G C 0.512 175.429 174.900 0.029 0.000 1.010 138 G CA 0.680 45.790 45.100 0.017 0.000 0.736 138 G HN 1.388 nan 8.290 nan 0.000 0.513 139 I N -1.944 118.573 120.570 -0.089 0.000 3.833 139 I HA 0.326 4.496 4.170 0.000 0.000 0.328 139 I C 0.154 176.128 176.117 -0.238 0.000 1.554 139 I CA -0.494 60.722 61.300 -0.140 0.000 1.116 139 I CB 0.183 38.144 38.000 -0.066 0.000 1.182 139 I HN 0.053 nan 8.210 nan 0.000 0.459 140 D N 1.073 121.300 120.400 -0.287 0.000 2.344 140 D HA 0.065 4.705 4.640 0.000 0.000 0.244 140 D C 0.736 176.816 176.300 -0.367 0.000 1.134 140 D CA -0.268 53.588 54.000 -0.240 0.000 0.930 140 D CB 1.293 41.998 40.800 -0.158 0.000 1.175 140 D HN 0.114 nan 8.370 nan 0.000 0.437 141 E N 0.912 120.985 120.200 -0.211 0.000 2.085 141 E HA -0.190 4.160 4.350 0.000 0.000 0.194 141 E C 1.783 178.299 176.600 -0.140 0.000 0.994 141 E CA 1.683 57.984 56.400 -0.164 0.000 0.801 141 E CB -0.335 29.319 29.700 -0.076 0.000 0.743 141 E HN 0.698 nan 8.360 nan 0.000 0.453 142 A N 0.705 123.465 122.820 -0.099 0.000 2.167 142 A HA -0.110 4.210 4.320 0.000 0.000 0.214 142 A C 0.176 177.788 177.584 0.047 0.000 1.151 142 A CA 0.286 52.313 52.037 -0.016 0.000 0.735 142 A CB -0.531 18.464 19.000 -0.008 0.000 0.802 142 A HN 0.323 nan 8.150 nan 0.000 0.467 143 H N -0.032 119.039 119.070 0.000 0.000 2.626 143 H HA -0.166 4.390 4.556 0.000 0.000 0.317 143 H C 1.591 176.929 175.328 0.017 0.000 1.140 143 H CA 0.875 56.927 56.048 0.006 0.000 1.134 143 H CB -1.768 27.999 29.762 0.009 0.000 1.486 143 H HN 0.772 nan 8.280 nan 0.000 0.417 144 S N -1.645 114.099 115.700 0.075 0.000 2.423 144 S HA -0.033 4.437 4.470 0.000 0.000 0.231 144 S C 1.491 176.142 174.600 0.085 0.000 1.014 144 S CA 1.186 59.424 58.200 0.063 0.000 0.965 144 S CB 0.439 63.655 63.200 0.026 0.000 0.785 144 S HN 0.416 nan 8.310 nan 0.000 0.495 145 M N 0.313 119.973 119.600 0.100 0.000 2.312 145 M HA 0.440 4.920 4.480 0.000 0.000 0.225 145 M C 0.069 176.515 176.300 0.244 0.000 1.529 145 M CA -0.634 54.762 55.300 0.161 0.000 1.851 145 M CB 0.782 33.449 32.600 0.112 0.000 1.239 145 M HN 0.450 nan 8.290 nan 0.000 0.905 146 H N -0.637 118.489 119.070 0.092 0.000 2.932 146 H HA 0.325 4.881 4.556 0.000 0.000 0.307 146 H C -1.997 173.380 175.328 0.082 0.000 1.391 146 H CA -0.922 55.173 56.048 0.078 0.000 1.130 146 H CB 0.453 30.245 29.762 0.049 0.000 1.836 146 H HN 0.402 nan 8.280 nan 0.000 0.522 147 N N 0.863 119.521 118.700 -0.070 0.000 2.405 147 N HA 0.039 4.779 4.740 0.000 0.000 0.260 147 N C 0.576 175.888 175.510 -0.329 0.000 1.152 147 N CA 0.233 53.168 53.050 -0.191 0.000 0.948 147 N CB -0.261 38.174 38.487 -0.087 0.000 1.111 147 N HN 0.579 nan 8.380 nan 0.000 0.485 148 H N 1.968 120.602 119.070 -0.727 0.000 2.491 148 H HA -0.063 4.493 4.556 0.000 0.000 0.290 148 H C 1.558 176.091 175.328 -1.325 0.000 1.050 148 H CA 0.660 56.167 56.048 -0.901 0.000 1.309 148 H CB 0.461 29.741 29.762 -0.805 0.000 1.392 148 H HN 0.694 nan 8.280 nan 0.000 0.554 149 G N 1.220 109.417 108.800 -1.004 0.000 2.469 149 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 149 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 149 G C 1.415 176.133 174.900 -0.302 0.000 1.136 149 G CA 0.818 45.498 45.100 -0.700 0.000 0.759 149 G HN 0.471 nan 8.290 nan 0.000 0.562 150 E N 0.630 120.711 120.200 -0.199 0.000 2.085 150 E HA -0.128 4.223 4.350 0.000 0.000 0.194 150 E C 2.115 178.701 176.600 -0.023 0.000 0.994 150 E CA 1.175 57.544 56.400 -0.052 0.000 0.801 150 E CB -0.082 29.625 29.700 0.011 0.000 0.743 150 E HN 0.351 nan 8.360 nan 0.000 0.453 151 D N -0.038 120.310 120.400 -0.087 0.000 2.144 151 D HA -0.158 4.482 4.640 0.000 0.000 0.199 151 D C 1.671 178.080 176.300 0.182 0.000 0.984 151 D CA 0.789 54.801 54.000 0.020 0.000 0.834 151 D CB -0.261 40.528 40.800 -0.018 0.000 0.955 151 D HN 0.327 nan 8.370 nan 0.000 0.465 152 W N 1.489 122.821 121.300 0.054 0.000 2.388 152 W HA 0.083 4.743 4.660 0.000 0.000 0.294 152 W C 2.553 179.101 176.519 0.047 0.000 1.212 152 W CA 0.709 58.084 57.345 0.049 0.000 1.271 152 W CB -1.509 27.977 29.460 0.043 0.000 1.126 152 W HN 0.011 nan 8.180 nan 0.000 0.535 153 G N 0.622 109.572 108.800 0.251 0.000 2.446 153 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 153 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 153 G C 1.826 176.803 174.900 0.127 0.000 1.168 153 G CA 2.078 47.274 45.100 0.160 0.000 0.771 153 G HN 0.257 nan 8.290 nan 0.000 0.551 154 A N 1.154 124.045 122.820 0.120 0.000 1.902 154 A HA 0.244 4.565 4.320 0.000 0.000 0.217 154 A C 2.820 180.461 177.584 0.095 0.000 1.181 154 A CA 2.357 54.458 52.037 0.107 0.000 0.623 154 A CB -0.805 18.257 19.000 0.104 0.000 0.818 154 A HN 0.827 nan 8.150 nan 0.000 0.443 155 A N -0.228 122.665 122.820 0.121 0.000 1.930 155 A HA 0.192 4.513 4.320 0.000 0.000 0.217 155 A C 2.490 180.109 177.584 0.058 0.000 1.175 155 A CA 1.961 54.054 52.037 0.093 0.000 0.627 155 A CB -0.970 18.116 19.000 0.144 0.000 0.815 155 A HN 1.045 nan 8.150 nan 0.000 0.443 156 A N -0.422 122.447 122.820 0.082 0.000 1.883 156 A HA -0.044 4.276 4.320 0.000 0.000 0.217 156 A C 2.241 179.835 177.584 0.017 0.000 1.186 156 A CA 1.935 54.005 52.037 0.055 0.000 0.624 156 A CB -0.984 18.063 19.000 0.078 0.000 0.822 156 A HN 0.400 nan 8.150 nan 0.000 0.444 157 V N -0.032 119.894 119.914 0.020 0.000 2.295 157 V HA -0.272 3.848 4.120 0.000 0.000 0.246 157 V C 2.550 178.575 176.094 -0.116 0.000 1.049 157 V CA 2.340 64.639 62.300 -0.001 0.000 1.024 157 V CB -0.770 31.086 31.823 0.056 0.000 0.648 157 V HN 0.793 nan 8.190 nan 0.000 0.447 158 E N -0.385 119.670 120.200 -0.241 0.000 2.051 158 E HA -0.245 4.105 4.350 0.000 0.000 0.192 158 E C 2.308 178.667 176.600 -0.402 0.000 0.991 158 E CA 1.497 57.484 56.400 -0.688 0.000 0.799 158 E CB -0.074 29.238 29.700 -0.647 0.000 0.748 158 E HN 0.356 nan 8.360 nan 0.000 0.449 159 M N 0.397 119.920 119.600 -0.129 0.000 2.117 159 M HA -0.086 4.394 4.480 0.000 0.000 0.262 159 M C 2.424 178.740 176.300 0.026 0.000 1.065 159 M CA 1.472 56.805 55.300 0.054 0.000 1.114 159 M CB -1.150 31.512 32.600 0.104 0.000 1.361 159 M HN 0.247 nan 8.290 nan 0.000 0.408 160 A N -0.193 122.612 122.820 -0.026 0.000 1.877 160 A HA -0.073 4.248 4.320 0.000 0.000 0.216 160 A C 2.452 180.004 177.584 -0.053 0.000 1.186 160 A CA 1.733 53.754 52.037 -0.027 0.000 0.620 160 A CB -0.930 18.055 19.000 -0.024 0.000 0.822 160 A HN 0.290 nan 8.150 nan 0.000 0.443 161 V N -0.080 119.780 119.914 -0.089 0.000 2.358 161 V HA -0.200 3.920 4.120 0.000 0.000 0.246 161 V C 2.519 178.552 176.094 -0.101 0.000 1.047 161 V CA 2.342 64.605 62.300 -0.062 0.000 1.035 161 V CB -0.503 31.324 31.823 0.007 0.000 0.658 161 V HN 0.652 nan 8.190 nan 0.000 0.452 162 K N -1.110 119.129 120.400 -0.267 0.000 2.186 162 K HA 0.043 4.363 4.320 0.000 0.000 0.202 162 K C 1.413 177.756 176.600 -0.428 0.000 1.052 162 K CA 1.199 57.208 56.287 -0.463 0.000 0.965 162 K CB 0.139 32.087 32.500 -0.919 0.000 0.746 162 K HN 0.489 nan 8.250 nan 0.000 0.457 163 F N -0.219 119.775 119.950 0.074 0.000 2.798 163 F HA 0.296 4.824 4.527 0.000 0.000 0.328 163 F C 0.992 176.754 175.800 -0.063 0.000 1.098 163 F CA -0.853 57.210 58.000 0.105 0.000 1.172 163 F CB 0.831 39.874 39.000 0.073 0.000 1.072 163 F HN -0.050 nan 8.300 nan 0.000 0.555 164 G N 0.631 109.446 108.800 0.025 0.000 2.699 164 G HA2 -0.010 3.950 3.960 0.000 0.000 0.246 164 G HA3 -0.010 3.950 3.960 0.000 0.000 0.246 164 G C 0.978 175.767 174.900 -0.185 0.000 1.219 164 G CA -0.155 44.911 45.100 -0.058 0.000 0.866 164 G HN 0.092 nan 8.290 nan 0.000 0.572 165 K N 0.095 120.400 120.400 -0.159 0.000 2.113 165 K HA -0.108 4.212 4.320 0.000 0.000 0.208 165 K C 1.733 178.188 176.600 -0.240 0.000 1.047 165 K CA 1.825 57.993 56.287 -0.199 0.000 0.928 165 K CB -0.089 32.336 32.500 -0.125 0.000 0.716 165 K HN 0.433 nan 8.250 nan 0.000 0.446 166 N N -0.128 118.466 118.700 -0.176 0.000 2.322 166 N HA 0.087 4.827 4.740 0.000 0.000 0.194 166 N C 0.845 176.270 175.510 -0.142 0.000 1.126 166 N CA 0.729 53.694 53.050 -0.141 0.000 0.845 166 N CB 0.459 38.896 38.487 -0.083 0.000 0.976 166 N HN 0.300 nan 8.380 nan 0.000 0.475 167 A N 0.326 123.016 122.820 -0.217 0.000 1.968 167 A HA 0.138 4.458 4.320 0.000 0.000 0.217 167 A C 0.534 178.145 177.584 0.044 0.000 1.169 167 A CA 0.960 52.941 52.037 -0.093 0.000 0.638 167 A CB -0.210 18.763 19.000 -0.045 0.000 0.812 167 A HN 0.311 nan 8.150 nan 0.000 0.446 168 F N 0.000 119.956 119.950 0.010 0.000 2.286 168 F HA 0.000 4.527 4.527 0.000 0.000 0.279 168 F CA 0.000 58.007 58.000 0.011 0.000 1.383 168 F CB 0.000 39.010 39.000 0.017 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574