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 3jzt_1_D DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.295 176.300 -0.008 0.000 2.045 34 D CA 0.000 54.008 54.000 0.014 0.000 0.868 34 D CB 0.000 40.813 40.800 0.022 0.000 0.688 35 L N 3.030 124.232 121.223 -0.036 0.000 1.976 35 L HA 0.147 4.487 4.340 0.000 0.000 0.209 35 L C 0.558 177.355 176.870 -0.122 0.000 1.071 35 L CA 1.953 56.720 54.840 -0.121 0.000 0.746 35 L CB 0.049 41.940 42.059 -0.280 0.000 0.890 35 L HN 0.462 nan 8.230 nan 0.000 0.432 36 I N 0.799 121.313 120.570 -0.093 0.000 2.390 36 I HA 0.235 4.405 4.170 0.000 0.000 0.283 36 I C -0.956 175.235 176.117 0.124 0.000 1.016 36 I CA -0.369 60.931 61.300 -0.001 0.000 1.151 36 I CB 0.958 38.964 38.000 0.010 0.000 1.293 36 I HN 0.015 nan 8.210 nan 0.000 0.458 37 L N 7.478 128.743 121.223 0.070 0.000 2.344 37 L HA 0.604 4.944 4.340 0.000 0.000 0.272 37 L C -2.176 174.602 176.870 -0.153 0.000 1.035 37 L CA -2.068 52.775 54.840 0.005 0.000 0.807 37 L CB 0.578 42.626 42.059 -0.018 0.000 1.237 37 L HN 0.303 nan 8.230 nan 0.000 0.442 38 P HA -0.007 nan 4.420 nan 0.000 0.271 38 P C 0.046 177.154 177.300 -0.320 0.000 1.216 38 P CA -0.133 62.450 63.100 -0.862 0.000 0.771 38 P CB 0.377 31.550 31.700 -0.879 0.000 0.864 39 F N 1.057 120.933 119.950 -0.124 0.000 2.804 39 F HA 0.387 4.914 4.527 0.000 0.000 0.303 39 F C -0.171 175.693 175.800 0.105 0.000 1.154 39 F CA -0.588 57.415 58.000 0.004 0.000 1.401 39 F CB -0.328 38.698 39.000 0.043 0.000 1.106 39 F HN 0.177 nan 8.300 nan 0.000 0.568 40 Y N 0.455 120.454 120.300 -0.502 0.000 2.643 40 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 40 Y C -1.836 173.899 175.900 -0.275 0.000 1.208 40 Y CA -2.017 55.858 58.100 -0.374 0.000 1.245 40 Y CB 0.944 39.128 38.460 -0.461 0.000 1.369 40 Y HN -0.043 nan 8.280 nan 0.000 0.487 41 K N 3.465 123.462 120.400 -0.672 0.000 2.545 41 K HA 0.811 5.131 4.320 0.000 0.000 0.252 41 K C -1.311 174.969 176.600 -0.533 0.000 0.948 41 K CA -0.552 55.524 56.287 -0.351 0.000 0.827 41 K CB 1.998 34.324 32.500 -0.290 0.000 1.128 41 K HN 0.593 nan 8.250 nan 0.000 0.429 42 A N 3.080 125.848 122.820 -0.087 0.000 2.838 42 A HA 0.681 5.001 4.320 0.000 0.000 0.337 42 A C 0.808 178.429 177.584 0.061 0.000 1.383 42 A CA 0.244 52.259 52.037 -0.036 0.000 0.985 42 A CB -0.632 18.498 19.000 0.216 0.000 1.157 42 A HN 0.890 nan 8.150 nan 0.000 0.497 43 G N 1.886 110.668 108.800 -0.030 0.000 2.531 43 G HA2 -0.284 3.676 3.960 0.000 0.000 0.274 43 G HA3 -0.284 3.676 3.960 0.000 0.000 0.274 43 G C 0.973 175.872 174.900 -0.002 0.000 1.159 43 G CA 0.333 45.434 45.100 0.001 0.000 0.969 43 G HN 0.526 nan 8.290 nan 0.000 0.554 44 K N 0.217 120.627 120.400 0.018 0.000 2.366 44 K HA 0.199 4.519 4.320 0.000 0.000 0.198 44 K C 1.229 177.827 176.600 -0.003 0.000 1.044 44 K CA 0.827 57.117 56.287 0.005 0.000 0.973 44 K CB 0.018 32.523 32.500 0.009 0.000 0.767 44 K HN 0.429 nan 8.250 nan 0.000 0.475 45 V N 2.206 122.127 119.914 0.013 0.000 2.488 45 V HA 0.106 4.226 4.120 0.000 0.000 0.277 45 V C 0.195 176.252 176.094 -0.062 0.000 1.046 45 V CA -0.358 61.907 62.300 -0.059 0.000 0.986 45 V CB 1.344 33.148 31.823 -0.032 0.000 0.989 45 V HN 0.000 nan 8.190 nan 0.000 0.475 46 S N 4.890 120.484 115.700 -0.177 0.000 2.519 46 S HA 0.711 5.181 4.470 0.000 0.000 0.309 46 S C -0.739 173.747 174.600 -0.190 0.000 1.100 46 S CA -0.388 57.765 58.200 -0.077 0.000 1.059 46 S CB 0.877 64.098 63.200 0.034 0.000 1.008 46 S HN 0.457 nan 8.310 nan 0.000 0.478 47 F N 2.273 122.023 119.950 -0.333 0.000 2.421 47 F HA 0.578 5.105 4.527 0.000 0.000 0.337 47 F C -0.024 175.428 175.800 -0.581 0.000 1.105 47 F CA -0.725 57.047 58.000 -0.379 0.000 1.049 47 F CB 0.865 39.465 39.000 -0.667 0.000 1.139 47 F HN 0.513 nan 8.300 nan 0.000 0.479 48 Y N 0.429 120.813 120.300 0.140 0.000 2.602 48 Y HA 0.469 5.019 4.550 0.000 0.000 0.342 48 Y C -0.477 175.769 175.900 0.577 0.000 1.029 48 Y CA -1.137 57.154 58.100 0.318 0.000 1.080 48 Y CB 1.931 40.512 38.460 0.202 0.000 1.284 48 Y HN 0.410 nan 8.280 nan 0.000 0.485 49 Q N 0.885 121.086 119.800 0.669 0.000 2.356 49 Q HA 0.693 5.033 4.340 0.000 0.000 0.270 49 Q C -0.881 175.336 176.000 0.363 0.000 1.058 49 Q CA -0.499 55.583 55.803 0.465 0.000 0.802 49 Q CB 2.427 31.330 28.738 0.275 0.000 1.303 49 Q HN 1.002 nan 8.270 nan 0.000 0.444 50 G N 2.398 111.394 108.800 0.327 0.000 2.335 50 G HA2 0.112 4.072 3.960 0.000 0.000 0.291 50 G HA3 0.112 4.072 3.960 0.000 0.000 0.291 50 G C -1.767 173.262 174.900 0.215 0.000 1.261 50 G CA -0.682 44.561 45.100 0.239 0.000 0.871 50 G HN 0.541 nan 8.290 nan 0.000 0.491 51 D N -0.536 119.940 120.400 0.127 0.000 2.253 51 D HA 0.524 5.164 4.640 0.000 0.000 0.249 51 D C 1.346 177.607 176.300 -0.066 0.000 1.049 51 D CA -0.592 53.433 54.000 0.042 0.000 0.929 51 D CB 1.982 42.824 40.800 0.070 0.000 1.176 51 D HN 0.252 nan 8.370 nan 0.000 0.437 52 L N 2.726 123.848 121.223 -0.168 0.000 1.961 52 L HA -0.114 4.226 4.340 0.000 0.000 0.209 52 L C 1.676 178.348 176.870 -0.330 0.000 1.075 52 L CA 1.869 56.543 54.840 -0.276 0.000 0.749 52 L CB -0.825 41.074 42.059 -0.267 0.000 0.890 52 L HN 0.554 nan 8.230 nan 0.000 0.433 53 D N -0.594 119.640 120.400 -0.276 0.000 2.191 53 D HA -0.228 4.412 4.640 0.000 0.000 0.195 53 D C 1.774 178.003 176.300 -0.118 0.000 1.003 53 D CA 2.107 55.948 54.000 -0.266 0.000 0.867 53 D CB -1.089 39.757 40.800 0.077 0.000 0.926 53 D HN 0.357 nan 8.370 nan 0.000 0.450 54 V N 0.032 119.933 119.914 -0.022 0.000 2.951 54 V HA -0.013 4.107 4.120 0.000 0.000 0.255 54 V C 2.674 178.843 176.094 0.125 0.000 1.088 54 V CA 0.506 62.885 62.300 0.132 0.000 1.109 54 V CB -0.477 31.463 31.823 0.195 0.000 0.724 54 V HN 0.140 nan 8.190 nan 0.000 0.471 55 L N -0.452 120.724 121.223 -0.080 0.000 2.095 55 L HA -0.028 4.312 4.340 0.000 0.000 0.204 55 L C 2.350 179.086 176.870 -0.223 0.000 1.080 55 L CA 1.449 56.190 54.840 -0.165 0.000 0.759 55 L CB -0.362 41.496 42.059 -0.335 0.000 0.914 55 L HN 0.220 nan 8.230 nan 0.000 0.439 56 I N 0.114 120.488 120.570 -0.325 0.000 2.226 56 I HA -0.312 3.858 4.170 0.000 0.000 0.245 56 I C 2.273 178.280 176.117 -0.183 0.000 1.100 56 I CA 1.423 62.523 61.300 -0.334 0.000 1.374 56 I CB -0.396 37.288 38.000 -0.527 0.000 1.057 56 I HN 0.353 nan 8.210 nan 0.000 0.413 57 N N 0.934 119.552 118.700 -0.136 0.000 2.166 57 N HA -0.188 4.552 4.740 0.000 0.000 0.186 57 N C 1.428 176.778 175.510 -0.267 0.000 1.019 57 N CA 1.835 54.775 53.050 -0.184 0.000 0.856 57 N CB -0.079 38.262 38.487 -0.243 0.000 0.993 57 N HN 0.221 nan 8.380 nan 0.000 0.426 58 F N -0.872 119.029 119.950 -0.082 0.000 2.682 58 F HA 0.360 4.887 4.527 0.000 0.000 0.308 58 F C 1.235 176.982 175.800 -0.088 0.000 1.093 58 F CA -0.146 57.817 58.000 -0.061 0.000 1.244 58 F CB 0.490 39.466 39.000 -0.040 0.000 1.052 58 F HN -0.005 nan 8.300 nan 0.000 0.573 59 L N -0.876 120.358 121.223 0.018 0.000 2.556 59 L HA 0.176 4.516 4.340 0.000 0.000 0.226 59 L C -0.002 176.830 176.870 -0.064 0.000 1.089 59 L CA 0.248 55.048 54.840 -0.066 0.000 0.864 59 L CB -0.314 41.608 42.059 -0.228 0.000 1.067 59 L HN 0.013 nan 8.230 nan 0.000 0.477 60 E N 1.093 121.250 120.200 -0.072 0.000 2.369 60 E HA -0.169 4.181 4.350 0.000 0.000 0.165 60 E C -2.260 174.307 176.600 -0.055 0.000 1.622 60 E CA -0.331 56.032 56.400 -0.061 0.000 0.660 60 E CB -0.996 28.678 29.700 -0.044 0.000 1.085 60 E HN 0.325 nan 8.360 nan 0.000 0.346 61 P HA 0.303 nan 4.420 nan 0.000 0.310 61 P C -0.049 177.240 177.300 -0.019 0.000 1.309 61 P CA -0.200 62.864 63.100 -0.059 0.000 0.769 61 P CB 1.020 32.657 31.700 -0.104 0.000 1.327 62 D N -1.983 118.411 120.400 -0.012 0.000 2.331 62 D HA 0.131 4.771 4.640 0.000 0.000 0.300 62 D C -0.219 176.080 176.300 -0.002 0.000 1.090 62 D CA 0.693 54.702 54.000 0.015 0.000 0.905 62 D CB 0.651 41.466 40.800 0.025 0.000 1.600 62 D HN 0.018 nan 8.370 nan 0.000 0.511 63 V N 2.452 122.357 119.914 -0.015 0.000 2.448 63 V HA 0.398 4.518 4.120 0.000 0.000 0.295 63 V C -0.640 175.432 176.094 -0.035 0.000 1.025 63 V CA -0.848 61.440 62.300 -0.019 0.000 0.859 63 V CB 2.366 34.182 31.823 -0.012 0.000 0.988 63 V HN -0.028 nan 8.190 nan 0.000 0.431 64 L N 6.608 127.806 121.223 -0.043 0.000 2.276 64 L HA 0.594 4.934 4.340 0.000 0.000 0.286 64 L C -0.048 176.803 176.870 -0.032 0.000 1.024 64 L CA 0.124 54.928 54.840 -0.060 0.000 0.826 64 L CB 1.462 43.462 42.059 -0.097 0.000 1.211 64 L HN 0.497 nan 8.230 nan 0.000 0.422 65 V N 4.253 124.172 119.914 0.008 0.000 3.096 65 V HA 0.290 4.410 4.120 0.000 0.000 0.306 65 V C 0.136 176.238 176.094 0.014 0.000 1.088 65 V CA -0.377 61.928 62.300 0.007 0.000 1.129 65 V CB 1.220 33.060 31.823 0.030 0.000 1.014 65 V HN 0.935 nan 8.190 nan 0.000 0.486 66 N N 1.475 120.157 118.700 -0.029 0.000 2.397 66 N HA 0.520 5.260 4.740 0.000 0.000 0.291 66 N C -0.734 174.762 175.510 -0.024 0.000 1.065 66 N CA -0.204 52.832 53.050 -0.023 0.000 0.884 66 N CB 1.803 40.250 38.487 -0.067 0.000 1.551 66 N HN 0.930 nan 8.380 nan 0.000 0.487 67 A N 2.425 125.244 122.820 -0.003 0.000 2.457 67 A HA 0.698 5.018 4.320 0.000 0.000 0.298 67 A C 0.124 177.741 177.584 0.055 0.000 1.288 67 A CA 0.242 52.293 52.037 0.023 0.000 0.956 67 A CB -0.852 18.162 19.000 0.022 0.000 1.135 67 A HN 0.881 nan 8.150 nan 0.000 0.535 68 A N 3.226 126.090 122.820 0.074 0.000 2.486 68 A HA 0.877 5.197 4.320 0.000 0.000 0.277 68 A C -0.131 177.519 177.584 0.111 0.000 1.282 68 A CA -0.614 51.472 52.037 0.082 0.000 0.784 68 A CB 0.929 19.985 19.000 0.093 0.000 1.350 68 A HN 0.886 nan 8.150 nan 0.000 0.454 69 N N -1.555 117.177 118.700 0.053 0.000 3.002 69 N HA 0.398 5.138 4.740 0.000 0.000 0.331 69 N C 0.927 176.443 175.510 0.011 0.000 1.384 69 N CA 0.039 53.143 53.050 0.089 0.000 0.780 69 N CB 0.545 39.102 38.487 0.118 0.000 1.492 69 N HN 0.699 nan 8.380 nan 0.000 0.608 70 G N -0.270 108.545 108.800 0.026 0.000 2.414 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 70 G C 0.591 175.498 174.900 0.012 0.000 1.188 70 G CA 0.679 45.789 45.100 0.016 0.000 0.783 70 G HN 0.703 nan 8.290 nan 0.000 0.537 71 D N 0.530 120.930 120.400 -0.001 0.000 2.363 71 D HA 0.058 4.699 4.640 0.000 0.000 0.226 71 D C 1.439 177.700 176.300 -0.066 0.000 1.020 71 D CA 0.029 54.023 54.000 -0.009 0.000 0.892 71 D CB 0.295 41.090 40.800 -0.007 0.000 0.900 71 D HN 0.232 nan 8.370 nan 0.000 0.531 72 L N 0.142 121.286 121.223 -0.132 0.000 4.491 72 L HA -0.294 4.047 4.340 0.000 0.000 0.433 72 L C 0.428 176.942 176.870 -0.594 0.000 1.135 72 L CA 0.806 55.451 54.840 -0.325 0.000 0.971 72 L CB -0.881 41.099 42.059 -0.132 0.000 1.949 72 L HN 0.154 nan 8.230 nan 0.000 0.953 73 R N 0.090 120.391 120.500 -0.332 0.000 2.539 73 R HA 0.227 4.567 4.340 0.000 0.000 0.275 73 R C 0.307 176.419 176.300 -0.313 0.000 1.077 73 R CA -0.320 55.632 56.100 -0.246 0.000 1.097 73 R CB 0.470 30.720 30.300 -0.083 0.000 1.018 73 R HN 0.142 nan 8.270 nan 0.000 0.483 74 H N 1.920 120.997 119.070 0.012 0.000 2.317 74 H HA 0.139 4.695 4.556 0.000 0.000 0.231 74 H C -0.229 175.095 175.328 -0.007 0.000 1.442 74 H CA -0.302 55.745 56.048 -0.001 0.000 1.336 74 H CB 0.382 30.149 29.762 0.007 0.000 1.533 74 H HN 0.283 nan 8.280 nan 0.000 0.522 75 V N -1.056 118.894 119.914 0.060 0.000 2.567 75 V HA 0.804 4.924 4.120 0.000 0.000 0.289 75 V C 0.856 176.956 176.094 0.010 0.000 1.049 75 V CA -0.056 62.264 62.300 0.032 0.000 0.969 75 V CB 1.214 33.041 31.823 0.007 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.471 76 G N 2.152 110.962 108.800 0.016 0.000 2.801 76 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 76 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 76 G C 0.660 175.560 174.900 -0.001 0.000 1.507 76 G CA -0.190 44.914 45.100 0.006 0.000 0.980 76 G HN 2.730 nan 8.290 nan 0.000 0.589 77 G N -0.194 108.616 108.800 0.018 0.000 2.616 77 G HA2 -0.123 3.837 3.960 0.000 0.000 0.361 77 G HA3 -0.123 3.837 3.960 0.000 0.000 0.361 77 G C 1.605 176.497 174.900 -0.014 0.000 1.361 77 G CA 2.118 47.225 45.100 0.012 0.000 0.969 77 G HN 1.972 nan 8.290 nan 0.000 0.528 78 V N 1.206 121.108 119.914 -0.021 0.000 2.407 78 V HA -0.062 4.058 4.120 0.000 0.000 0.248 78 V C 3.387 179.477 176.094 -0.006 0.000 1.055 78 V CA 3.174 65.471 62.300 -0.004 0.000 1.049 78 V CB -1.369 30.464 31.823 0.016 0.000 0.662 78 V HN 1.178 nan 8.190 nan 0.000 0.455 79 A N 0.087 122.910 122.820 0.005 0.000 1.849 79 A HA -0.292 4.028 4.320 0.000 0.000 0.217 79 A C 2.437 180.019 177.584 -0.003 0.000 1.202 79 A CA 2.277 54.327 52.037 0.022 0.000 0.629 79 A CB -0.688 18.396 19.000 0.140 0.000 0.834 79 A HN 0.428 nan 8.150 nan 0.000 0.447 80 R N -0.395 120.120 120.500 0.025 0.000 2.080 80 R HA -0.170 4.170 4.340 0.000 0.000 0.236 80 R C 2.404 178.708 176.300 0.008 0.000 1.137 80 R CA 1.766 57.883 56.100 0.029 0.000 0.943 80 R CB -0.771 29.552 30.300 0.038 0.000 0.846 80 R HN 0.458 nan 8.270 nan 0.000 0.431 81 A N 1.587 124.406 122.820 -0.003 0.000 1.893 81 A HA -0.283 4.037 4.320 0.000 0.000 0.222 81 A C 2.284 179.873 177.584 0.009 0.000 1.309 81 A CA 2.392 54.423 52.037 -0.009 0.000 0.681 81 A CB -1.045 17.918 19.000 -0.062 0.000 0.842 81 A HN 0.449 nan 8.150 nan 0.000 0.468 82 I N -0.692 119.857 120.570 -0.035 0.000 2.151 82 I HA -0.315 3.855 4.170 0.000 0.000 0.243 82 I C 2.381 178.518 176.117 0.034 0.000 1.080 82 I CA 1.912 63.195 61.300 -0.028 0.000 1.339 82 I CB -0.522 37.426 38.000 -0.087 0.000 1.039 82 I HN 0.431 nan 8.210 nan 0.000 0.409 83 D N 0.755 121.132 120.400 -0.039 0.000 2.108 83 D HA -0.171 4.469 4.640 0.000 0.000 0.190 83 D C 2.251 178.575 176.300 0.040 0.000 0.995 83 D CA 1.573 55.553 54.000 -0.035 0.000 0.834 83 D CB -0.270 40.501 40.800 -0.049 0.000 0.967 83 D HN 0.070 nan 8.370 nan 0.000 0.446 84 V N 0.366 120.312 119.914 0.053 0.000 2.363 84 V HA -0.275 3.845 4.120 0.000 0.000 0.254 84 V C 2.341 178.489 176.094 0.090 0.000 1.074 84 V CA 1.992 64.330 62.300 0.064 0.000 1.069 84 V CB -0.695 31.172 31.823 0.073 0.000 0.659 84 V HN 0.257 nan 8.190 nan 0.000 0.455 85 F N 1.737 121.663 119.950 -0.040 0.000 2.206 85 F HA -0.109 4.418 4.527 0.000 0.000 0.298 85 F C 2.367 178.143 175.800 -0.040 0.000 1.090 85 F CA 1.655 59.629 58.000 -0.043 0.000 1.323 85 F CB -0.380 38.585 39.000 -0.058 0.000 1.028 85 F HN 0.263 nan 8.300 nan 0.000 0.492 86 T N -1.782 112.814 114.554 0.069 0.000 3.317 86 T HA 0.243 4.593 4.350 0.000 0.000 0.250 86 T C 1.384 176.045 174.700 -0.066 0.000 1.106 86 T CA 0.240 62.313 62.100 -0.045 0.000 0.986 86 T CB -1.165 67.731 68.868 0.046 0.000 1.010 86 T HN 0.586 nan 8.240 nan 0.000 0.560 87 G N 0.861 109.619 108.800 -0.071 0.000 2.424 87 G HA2 0.070 4.030 3.960 0.000 0.000 0.294 87 G HA3 0.070 4.030 3.960 0.000 0.000 0.294 87 G C 1.119 176.008 174.900 -0.018 0.000 0.939 87 G CA 0.252 45.324 45.100 -0.046 0.000 1.143 87 G HN 1.783 nan 8.290 nan 0.000 0.507 88 G N -0.939 107.863 108.800 0.003 0.000 2.199 88 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 88 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 88 G C 1.187 176.103 174.900 0.026 0.000 0.982 88 G CA 1.155 46.266 45.100 0.018 0.000 0.632 88 G HN 0.902 nan 8.290 nan 0.000 0.529 89 K N -0.346 120.064 120.400 0.017 0.000 2.211 89 K HA 0.228 4.548 4.320 0.000 0.000 0.203 89 K C 2.430 179.062 176.600 0.053 0.000 1.050 89 K CA 1.153 57.455 56.287 0.025 0.000 0.945 89 K CB -0.072 32.435 32.500 0.011 0.000 0.732 89 K HN 0.403 nan 8.250 nan 0.000 0.451 90 L N 1.127 122.379 121.223 0.049 0.000 1.989 90 L HA -0.236 4.104 4.340 0.000 0.000 0.211 90 L C 2.245 179.193 176.870 0.130 0.000 1.071 90 L CA 1.839 56.721 54.840 0.070 0.000 0.749 90 L CB -0.636 41.377 42.059 -0.077 0.000 0.890 90 L HN 0.077 nan 8.230 nan 0.000 0.431 91 T N -0.666 113.951 114.554 0.105 0.000 2.746 91 T HA -0.223 4.127 4.350 0.000 0.000 0.267 91 T C 1.940 176.729 174.700 0.148 0.000 1.039 91 T CA 1.642 63.850 62.100 0.181 0.000 1.142 91 T CB -0.119 68.838 68.868 0.148 0.000 0.866 91 T HN 0.285 nan 8.240 nan 0.000 0.444 92 K N 0.350 120.805 120.400 0.091 0.000 2.020 92 K HA -0.127 4.193 4.320 0.000 0.000 0.212 92 K C 2.585 179.218 176.600 0.054 0.000 1.050 92 K CA 1.163 57.486 56.287 0.060 0.000 0.929 92 K CB -0.060 32.459 32.500 0.031 0.000 0.714 92 K HN 0.048 nan 8.250 nan 0.000 0.443 93 R N 0.460 120.990 120.500 0.049 0.000 2.105 93 R HA -0.061 4.279 4.340 0.000 0.000 0.239 93 R C 2.398 178.699 176.300 0.002 0.000 1.135 93 R CA 1.086 57.153 56.100 -0.055 0.000 0.967 93 R CB -0.762 29.483 30.300 -0.092 0.000 0.861 93 R HN 0.152 nan 8.270 nan 0.000 0.442 94 S N 0.893 116.757 115.700 0.274 0.000 2.349 94 S HA -0.116 4.354 4.470 0.000 0.000 0.216 94 S C 1.804 176.541 174.600 0.229 0.000 1.033 94 S CA 1.248 59.667 58.200 0.366 0.000 1.021 94 S CB -0.161 63.266 63.200 0.378 0.000 0.968 94 S HN 0.223 nan 8.310 nan 0.000 0.426 95 K N 1.015 121.511 120.400 0.161 0.000 2.189 95 K HA -0.197 4.123 4.320 0.000 0.000 0.207 95 K C 2.136 178.793 176.600 0.096 0.000 1.046 95 K CA 1.579 57.934 56.287 0.112 0.000 0.928 95 K CB -0.098 32.450 32.500 0.079 0.000 0.720 95 K HN 0.403 nan 8.250 nan 0.000 0.458 96 E N -0.875 119.372 120.200 0.078 0.000 2.028 96 E HA -0.202 4.148 4.350 0.000 0.000 0.190 96 E C 1.802 178.437 176.600 0.058 0.000 0.984 96 E CA 1.096 57.517 56.400 0.036 0.000 0.800 96 E CB -0.218 29.472 29.700 -0.016 0.000 0.758 96 E HN 0.362 nan 8.360 nan 0.000 0.448 97 Y N 1.476 121.736 120.300 -0.067 0.000 2.283 97 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 97 Y C 1.803 177.717 175.900 0.023 0.000 1.176 97 Y CA 1.258 59.333 58.100 -0.041 0.000 1.229 97 Y CB -0.095 38.405 38.460 0.067 0.000 0.975 97 Y HN -0.003 nan 8.280 nan 0.000 0.537 98 L N -0.212 121.078 121.223 0.112 0.000 2.127 98 L HA -0.148 4.193 4.340 0.000 0.000 0.203 98 L C 2.308 179.140 176.870 -0.063 0.000 1.080 98 L CA 1.061 55.919 54.840 0.031 0.000 0.768 98 L CB -0.372 41.767 42.059 0.134 0.000 0.924 98 L HN 0.095 nan 8.230 nan 0.000 0.444 99 K N -0.707 119.671 120.400 -0.036 0.000 2.228 99 K HA -0.213 4.108 4.320 0.000 0.000 0.205 99 K C 1.949 178.494 176.600 -0.090 0.000 1.045 99 K CA 1.727 57.984 56.287 -0.049 0.000 0.931 99 K CB -0.258 32.224 32.500 -0.030 0.000 0.727 99 K HN 0.205 nan 8.250 nan 0.000 0.458 100 S N -0.691 114.915 115.700 -0.157 0.000 2.578 100 S HA 0.161 4.631 4.470 0.000 0.000 0.228 100 S C -0.067 174.385 174.600 -0.247 0.000 1.022 100 S CA -0.521 57.574 58.200 -0.174 0.000 0.967 100 S CB 0.508 63.614 63.200 -0.157 0.000 0.914 100 S HN 0.114 nan 8.310 nan 0.000 0.515 101 S N 0.416 115.890 115.700 -0.377 0.000 2.615 101 S HA 0.369 4.839 4.470 0.000 0.000 0.269 101 S C -1.649 172.729 174.600 -0.371 0.000 1.161 101 S CA -0.890 57.025 58.200 -0.474 0.000 0.817 101 S CB 1.596 64.304 63.200 -0.820 0.000 1.131 101 S HN 0.399 nan 8.310 nan 0.000 0.467 102 K N 1.113 121.414 120.400 -0.165 0.000 2.249 102 K HA 0.661 4.981 4.320 0.000 0.000 0.280 102 K C 0.126 176.800 176.600 0.123 0.000 1.033 102 K CA -0.430 55.856 56.287 -0.002 0.000 0.946 102 K CB 0.787 33.304 32.500 0.029 0.000 1.005 102 K HN 0.709 nan 8.250 nan 0.000 0.469 103 A N 4.424 127.309 122.820 0.108 0.000 2.346 103 A HA 0.299 4.619 4.320 0.000 0.000 0.252 103 A C 0.029 177.693 177.584 0.133 0.000 1.089 103 A CA -0.454 51.681 52.037 0.162 0.000 0.797 103 A CB 0.119 19.179 19.000 0.100 0.000 1.047 103 A HN 0.789 nan 8.150 nan 0.000 0.494 104 I N 0.689 121.325 120.570 0.109 0.000 2.365 104 I HA 0.423 4.593 4.170 0.000 0.000 0.291 104 I C 0.665 176.792 176.117 0.018 0.000 1.004 104 I CA -0.088 61.245 61.300 0.054 0.000 1.311 104 I CB 1.544 39.550 38.000 0.011 0.000 1.401 104 I HN 0.637 nan 8.210 nan 0.000 0.491 105 A N 8.289 131.113 122.820 0.006 0.000 2.260 105 A HA 0.600 4.921 4.320 0.000 0.000 0.308 105 A C -2.438 175.122 177.584 -0.039 0.000 1.254 105 A CA -1.680 50.350 52.037 -0.012 0.000 0.874 105 A CB -0.022 18.976 19.000 -0.004 0.000 1.153 105 A HN 0.389 nan 8.150 nan 0.000 0.527 106 P HA 0.169 nan 4.420 nan 0.000 0.260 106 P C 1.101 178.351 177.300 -0.083 0.000 1.172 106 P CA 2.142 65.182 63.100 -0.100 0.000 0.760 106 P CB 0.530 32.149 31.700 -0.135 0.000 0.773 107 G N 2.030 110.777 108.800 -0.088 0.000 2.201 107 G HA2 -0.190 3.770 3.960 0.000 0.000 0.212 107 G HA3 -0.190 3.770 3.960 0.000 0.000 0.212 107 G C 0.135 175.001 174.900 -0.056 0.000 0.994 107 G CA -0.369 44.689 45.100 -0.069 0.000 0.644 107 G HN 0.566 nan 8.290 nan 0.000 0.508 108 N N 0.054 118.721 118.700 -0.054 0.000 2.402 108 N HA 0.839 5.579 4.740 0.000 0.000 0.294 108 N C -0.215 175.260 175.510 -0.059 0.000 1.203 108 N CA 0.258 53.283 53.050 -0.041 0.000 0.838 108 N CB 1.970 40.446 38.487 -0.018 0.000 1.306 108 N HN 0.839 nan 8.380 nan 0.000 0.510 109 A N 0.287 123.075 122.820 -0.054 0.000 2.587 109 A HA 0.765 5.086 4.320 0.000 0.000 0.293 109 A C -1.641 175.900 177.584 -0.072 0.000 1.087 109 A CA -0.486 51.503 52.037 -0.080 0.000 0.692 109 A CB 1.229 20.172 19.000 -0.094 0.000 1.291 109 A HN 0.363 nan 8.150 nan 0.000 0.407 110 V N 1.152 120.988 119.914 -0.129 0.000 2.760 110 V HA 0.455 4.575 4.120 0.000 0.000 0.309 110 V C -1.067 174.936 176.094 -0.151 0.000 1.077 110 V CA -0.433 61.802 62.300 -0.108 0.000 0.910 110 V CB 1.736 33.477 31.823 -0.135 0.000 1.008 110 V HN 0.827 nan 8.190 nan 0.000 0.424 111 L N 5.366 126.593 121.223 0.007 0.000 2.261 111 L HA 0.544 4.884 4.340 0.000 0.000 0.289 111 L C -0.842 176.223 176.870 0.325 0.000 1.059 111 L CA 0.192 55.069 54.840 0.062 0.000 0.816 111 L CB 0.297 42.389 42.059 0.056 0.000 1.191 111 L HN 0.412 nan 8.230 nan 0.000 0.431 112 F N 3.799 123.720 119.950 -0.048 0.000 2.413 112 F HA 0.274 4.801 4.527 0.000 0.000 0.359 112 F C 0.920 176.706 175.800 -0.023 0.000 1.122 112 F CA -0.947 57.034 58.000 -0.031 0.000 1.160 112 F CB -0.001 38.976 39.000 -0.038 0.000 1.146 112 F HN 0.426 nan 8.300 nan 0.000 0.514 113 E N 3.299 123.595 120.200 0.160 0.000 2.265 113 E HA -0.053 4.297 4.350 0.000 0.000 0.272 113 E C 0.331 176.953 176.600 0.036 0.000 1.067 113 E CA 0.099 56.538 56.400 0.064 0.000 0.900 113 E CB 0.208 29.924 29.700 0.027 0.000 1.017 113 E HN 0.467 nan 8.360 nan 0.000 0.431 114 N N 1.952 120.664 118.700 0.020 0.000 2.735 114 N HA -0.185 4.555 4.740 0.000 0.000 0.248 114 N C 0.722 176.246 175.510 0.024 0.000 1.083 114 N CA 0.591 53.641 53.050 0.000 0.000 0.703 114 N CB -1.418 37.050 38.487 -0.032 0.000 1.005 114 N HN 0.270 nan 8.380 nan 0.000 0.550 115 V N -0.995 118.954 119.914 0.060 0.000 2.439 115 V HA -0.189 3.931 4.120 0.000 0.000 0.253 115 V C 1.455 177.575 176.094 0.042 0.000 1.074 115 V CA 1.689 64.028 62.300 0.065 0.000 1.076 115 V CB -0.197 31.692 31.823 0.110 0.000 0.664 115 V HN 0.354 nan 8.190 nan 0.000 0.461 116 L N -0.601 120.649 121.223 0.046 0.000 2.341 116 L HA 0.483 4.823 4.340 0.000 0.000 0.267 116 L C -0.056 176.838 176.870 0.041 0.000 1.009 116 L CA -1.021 53.840 54.840 0.035 0.000 0.819 116 L CB 1.734 43.820 42.059 0.044 0.000 1.323 116 L HN -0.096 nan 8.230 nan 0.000 0.425 117 E N 1.070 121.297 120.200 0.044 0.000 2.752 117 E HA -0.123 4.227 4.350 0.000 0.000 0.241 117 E C -0.052 176.647 176.600 0.164 0.000 1.016 117 E CA 1.020 57.473 56.400 0.088 0.000 0.952 117 E CB -0.346 29.409 29.700 0.091 0.000 0.921 117 E HN 0.540 nan 8.360 nan 0.000 0.515 118 H N 0.596 119.669 119.070 0.004 0.000 3.211 118 H HA -0.234 4.322 4.556 0.000 0.000 0.240 118 H C -0.750 174.583 175.328 0.009 0.000 1.148 118 H CA 0.966 57.017 56.048 0.004 0.000 1.160 118 H CB -1.250 28.510 29.762 -0.003 0.000 1.232 118 H HN 0.282 nan 8.280 nan 0.000 0.321 119 L N 1.206 122.479 121.223 0.083 0.000 2.318 119 L HA 0.542 4.882 4.340 0.000 0.000 0.277 119 L C -0.353 176.540 176.870 0.039 0.000 1.008 119 L CA -0.060 54.816 54.840 0.061 0.000 0.846 119 L CB 1.520 43.635 42.059 0.094 0.000 1.220 119 L HN 0.090 nan 8.230 nan 0.000 0.423 120 S N 3.340 119.052 115.700 0.020 0.000 2.462 120 S HA 0.673 5.143 4.470 0.000 0.000 0.294 120 S C -0.467 174.143 174.600 0.017 0.000 1.144 120 S CA -0.515 57.702 58.200 0.028 0.000 1.088 120 S CB 1.624 64.833 63.200 0.015 0.000 1.009 120 S HN 0.358 nan 8.310 nan 0.000 0.484 121 V N 4.256 124.188 119.914 0.029 0.000 2.439 121 V HA 0.420 4.540 4.120 0.000 0.000 0.282 121 V C -0.414 175.613 176.094 -0.112 0.000 1.039 121 V CA -0.718 61.558 62.300 -0.041 0.000 0.913 121 V CB 1.354 33.141 31.823 -0.060 0.000 0.983 121 V HN 0.672 nan 8.190 nan 0.000 0.460 122 L N 6.075 127.224 121.223 -0.123 0.000 2.294 122 L HA 0.504 4.844 4.340 0.000 0.000 0.283 122 L C 0.043 176.794 176.870 -0.198 0.000 1.015 122 L CA -0.066 54.684 54.840 -0.151 0.000 0.831 122 L CB 1.007 43.016 42.059 -0.083 0.000 1.217 122 L HN 0.600 nan 8.230 nan 0.000 0.420 123 N N 5.231 123.736 118.700 -0.325 0.000 2.401 123 N HA 0.386 5.126 4.740 0.000 0.000 0.255 123 N C -0.406 174.998 175.510 -0.177 0.000 1.110 123 N CA -0.134 52.760 53.050 -0.260 0.000 0.949 123 N CB 1.425 39.693 38.487 -0.364 0.000 1.110 123 N HN 0.723 nan 8.380 nan 0.000 0.490 124 A N 2.369 125.119 122.820 -0.116 0.000 2.303 124 A HA 0.515 4.835 4.320 0.000 0.000 0.317 124 A C -0.019 177.522 177.584 -0.071 0.000 1.149 124 A CA -0.587 51.387 52.037 -0.106 0.000 0.822 124 A CB 0.967 19.894 19.000 -0.122 0.000 1.131 124 A HN 0.427 nan 8.150 nan 0.000 0.493 125 V N 2.330 122.199 119.914 -0.076 0.000 2.350 125 V HA 0.562 4.683 4.120 0.000 0.000 0.285 125 V C 0.905 176.938 176.094 -0.101 0.000 1.014 125 V CA -0.032 62.238 62.300 -0.049 0.000 0.831 125 V CB 1.212 33.008 31.823 -0.046 0.000 1.000 125 V HN 1.178 nan 8.190 nan 0.000 0.433 126 G N 6.047 114.782 108.800 -0.107 0.000 2.547 126 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 126 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 126 G C -2.687 171.981 174.900 -0.388 0.000 1.211 126 G CA -1.300 43.680 45.100 -0.200 0.000 0.950 126 G HN 0.524 nan 8.290 nan 0.000 0.504 127 P HA 0.251 nan 4.420 nan 0.000 0.277 127 P C -0.313 176.650 177.300 -0.562 0.000 1.240 127 P CA -0.484 62.398 63.100 -0.364 0.000 0.798 127 P CB 1.628 33.213 31.700 -0.191 0.000 0.979 128 R N 1.225 121.417 120.500 -0.512 0.000 2.546 128 R HA 0.207 4.547 4.340 0.000 0.000 0.266 128 R C 0.489 176.703 176.300 -0.143 0.000 1.086 128 R CA -0.651 55.206 56.100 -0.403 0.000 1.160 128 R CB 0.241 30.411 30.300 -0.218 0.000 1.138 128 R HN 0.426 nan 8.270 nan 0.000 0.567 129 N N -0.242 118.449 118.700 -0.014 0.000 2.452 129 N HA 0.091 4.831 4.740 0.000 0.000 0.266 129 N C 0.215 175.720 175.510 -0.009 0.000 1.209 129 N CA 1.587 54.638 53.050 0.002 0.000 0.929 129 N CB 0.751 39.261 38.487 0.038 0.000 1.063 129 N HN 0.730 nan 8.380 nan 0.000 0.472 130 G N 1.950 110.740 108.800 -0.017 0.000 2.157 130 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 130 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 130 G C -0.275 174.611 174.900 -0.024 0.000 0.979 130 G CA 0.127 45.219 45.100 -0.014 0.000 0.650 130 G HN 0.653 nan 8.290 nan 0.000 0.529 131 D N 0.641 121.015 120.400 -0.044 0.000 2.371 131 D HA 0.569 5.209 4.640 0.000 0.000 0.242 131 D C 1.004 177.280 176.300 -0.039 0.000 1.218 131 D CA 0.848 54.818 54.000 -0.051 0.000 0.945 131 D CB 0.906 41.655 40.800 -0.084 0.000 1.137 131 D HN 0.590 nan 8.370 nan 0.000 0.464 132 S N -0.886 114.793 115.700 -0.034 0.000 2.634 132 S HA 0.623 5.094 4.470 0.000 0.000 0.296 132 S C 0.261 174.846 174.600 -0.025 0.000 1.104 132 S CA -1.028 57.157 58.200 -0.025 0.000 0.920 132 S CB 2.338 65.528 63.200 -0.017 0.000 1.111 132 S HN 0.629 nan 8.310 nan 0.000 0.493 133 R N -0.440 120.050 120.500 -0.017 0.000 3.936 133 R HA -0.150 4.190 4.340 0.000 0.000 0.366 133 R C 0.666 176.955 176.300 -0.019 0.000 1.158 133 R CA 0.661 56.752 56.100 -0.014 0.000 0.969 133 R CB -2.327 27.964 30.300 -0.015 0.000 1.504 133 R HN 0.606 nan 8.270 nan 0.000 0.538 134 V N -0.026 119.873 119.914 -0.024 0.000 2.495 134 V HA -0.348 3.772 4.120 0.000 0.000 0.260 134 V C 2.281 178.367 176.094 -0.015 0.000 1.097 134 V CA 2.614 64.895 62.300 -0.032 0.000 1.105 134 V CB -0.419 31.388 31.823 -0.027 0.000 0.678 134 V HN 0.468 nan 8.190 nan 0.000 0.469 135 E N -0.269 119.930 120.200 -0.001 0.000 2.042 135 E HA -0.054 4.296 4.350 0.000 0.000 0.189 135 E C 2.377 178.990 176.600 0.021 0.000 0.974 135 E CA 0.830 57.239 56.400 0.015 0.000 0.806 135 E CB -0.355 29.355 29.700 0.017 0.000 0.769 135 E HN 0.554 nan 8.360 nan 0.000 0.451 136 G N 1.741 110.548 108.800 0.011 0.000 2.513 136 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 136 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 136 G C 1.531 176.436 174.900 0.009 0.000 1.160 136 G CA 1.119 46.227 45.100 0.013 0.000 0.767 136 G HN 0.181 nan 8.290 nan 0.000 0.571 137 K N -0.541 119.853 120.400 -0.010 0.000 2.057 137 K HA -0.009 4.311 4.320 0.000 0.000 0.207 137 K C 2.417 178.998 176.600 -0.032 0.000 1.049 137 K CA 1.056 57.326 56.287 -0.030 0.000 0.931 137 K CB -0.280 32.188 32.500 -0.054 0.000 0.714 137 K HN 0.283 nan 8.250 nan 0.000 0.440 138 L N 0.751 121.968 121.223 -0.010 0.000 2.109 138 L HA -0.122 4.218 4.340 0.000 0.000 0.207 138 L C 2.133 179.045 176.870 0.070 0.000 1.086 138 L CA 1.503 56.340 54.840 -0.005 0.000 0.760 138 L CB -0.326 41.769 42.059 0.059 0.000 0.910 138 L HN 0.177 nan 8.230 nan 0.000 0.437 139 c N -0.312 118.363 118.600 0.125 0.000 2.432 139 c HA -0.082 4.488 4.570 0.000 0.000 0.280 139 c C 2.652 176.827 174.090 0.142 0.000 1.353 139 c CA 0.871 57.318 56.329 0.197 0.000 1.766 139 c CB -1.284 41.292 42.510 0.109 0.000 1.924 139 c HN 0.631 nan 8.230 nan 0.000 0.509 140 N N 0.710 119.443 118.700 0.056 0.000 2.300 140 N HA -0.063 4.677 4.740 0.000 0.000 0.179 140 N C 1.623 177.131 175.510 -0.005 0.000 1.016 140 N CA 1.057 54.123 53.050 0.026 0.000 0.876 140 N CB 0.029 38.517 38.487 0.002 0.000 0.979 140 N HN 0.316 nan 8.380 nan 0.000 0.432 141 V N 0.615 120.489 119.914 -0.065 0.000 2.307 141 V HA -0.201 3.919 4.120 0.000 0.000 0.245 141 V C 1.758 177.759 176.094 -0.155 0.000 1.045 141 V CA 1.249 63.462 62.300 -0.145 0.000 1.024 141 V CB -0.863 30.814 31.823 -0.243 0.000 0.651 141 V HN 0.201 nan 8.190 nan 0.000 0.449 142 Y N 0.823 121.118 120.300 -0.008 0.000 2.193 142 Y HA -0.282 4.268 4.550 0.000 0.000 0.285 142 Y C 2.543 178.443 175.900 -0.000 0.000 1.166 142 Y CA 1.944 60.042 58.100 -0.004 0.000 1.181 142 Y CB -0.575 37.885 38.460 0.000 0.000 0.976 142 Y HN 0.188 nan 8.280 nan 0.000 0.520 143 K N -0.073 120.409 120.400 0.138 0.000 2.063 143 K HA -0.215 4.105 4.320 0.000 0.000 0.208 143 K C 2.260 178.891 176.600 0.052 0.000 1.048 143 K CA 1.319 57.656 56.287 0.083 0.000 0.928 143 K CB -0.272 32.263 32.500 0.057 0.000 0.713 143 K HN 0.285 nan 8.250 nan 0.000 0.442 144 A N 1.245 124.081 122.820 0.027 0.000 1.872 144 A HA -0.065 4.255 4.320 0.000 0.000 0.214 144 A C 2.035 179.626 177.584 0.012 0.000 1.187 144 A CA 1.115 53.157 52.037 0.009 0.000 0.614 144 A CB -0.521 18.471 19.000 -0.013 0.000 0.826 144 A HN 0.312 nan 8.150 nan 0.000 0.442 145 I N 0.161 120.737 120.570 0.010 0.000 2.181 145 I HA -0.412 3.758 4.170 0.000 0.000 0.247 145 I C 2.968 179.112 176.117 0.045 0.000 1.081 145 I CA 1.209 62.525 61.300 0.028 0.000 1.340 145 I CB -0.687 37.345 38.000 0.055 0.000 1.036 145 I HN 0.412 nan 8.210 nan 0.000 0.417 146 A N 1.132 123.988 122.820 0.060 0.000 1.882 146 A HA -0.353 3.967 4.320 0.000 0.000 0.220 146 A C 2.272 179.874 177.584 0.031 0.000 1.253 146 A CA 2.634 54.700 52.037 0.048 0.000 0.664 146 A CB -0.861 18.167 19.000 0.048 0.000 0.838 146 A HN 0.363 nan 8.150 nan 0.000 0.460 147 K N -1.085 119.331 120.400 0.026 0.000 2.362 147 K HA -0.098 4.222 4.320 0.000 0.000 0.202 147 K C 0.804 177.414 176.600 0.016 0.000 1.045 147 K CA 0.747 57.046 56.287 0.019 0.000 0.936 147 K CB -0.655 31.855 32.500 0.017 0.000 0.747 147 K HN 0.701 nan 8.250 nan 0.000 0.467 148 C N 0.932 120.241 119.300 0.014 0.000 2.705 148 C HA 0.199 4.659 4.460 0.000 0.000 0.311 148 C C 0.163 175.159 174.990 0.010 0.000 1.576 148 C CA -1.014 58.010 59.018 0.010 0.000 2.161 148 C CB 0.215 27.959 27.740 0.006 0.000 2.032 148 C HN 0.327 nan 8.230 nan 0.000 0.616 149 D N -0.268 120.136 120.400 0.007 0.000 2.502 149 D HA 0.550 5.190 4.640 0.000 0.000 0.249 149 D C 0.392 176.697 176.300 0.007 0.000 1.092 149 D CA 0.963 54.967 54.000 0.007 0.000 0.839 149 D CB 1.412 42.215 40.800 0.005 0.000 1.264 149 D HN 1.094 nan 8.370 nan 0.000 0.511 150 G N 2.026 110.832 108.800 0.010 0.000 2.512 150 G HA2 -0.199 3.762 3.960 0.000 0.000 0.210 150 G HA3 -0.199 3.762 3.960 0.000 0.000 0.210 150 G C -0.411 174.493 174.900 0.006 0.000 1.295 150 G CA -0.843 44.265 45.100 0.012 0.000 0.934 150 G HN 0.528 nan 8.290 nan 0.000 0.554 151 K N 0.582 120.985 120.400 0.004 0.000 2.339 151 K HA 0.505 4.826 4.320 0.000 0.000 0.286 151 K C 0.408 176.997 176.600 -0.018 0.000 1.050 151 K CA -0.266 56.016 56.287 -0.009 0.000 0.956 151 K CB -0.008 32.483 32.500 -0.016 0.000 0.990 151 K HN 0.418 nan 8.250 nan 0.000 0.475 152 I N 4.731 125.290 120.570 -0.019 0.000 2.412 152 I HA 0.300 4.471 4.170 0.000 0.000 0.296 152 I C -0.750 175.346 176.117 -0.034 0.000 0.987 152 I CA -1.268 60.020 61.300 -0.019 0.000 1.180 152 I CB 1.397 39.397 38.000 0.001 0.000 1.340 152 I HN 0.410 nan 8.210 nan 0.000 0.455 153 L N 5.378 126.575 121.223 -0.042 0.000 2.372 153 L HA 0.583 4.924 4.340 0.000 0.000 0.273 153 L C -0.511 176.423 176.870 0.105 0.000 0.989 153 L CA 0.286 55.094 54.840 -0.054 0.000 0.841 153 L CB 1.639 43.562 42.059 -0.226 0.000 1.225 153 L HN 0.727 nan 8.230 nan 0.000 0.414 154 T N 6.097 120.816 114.554 0.275 0.000 2.906 154 T HA 0.756 5.106 4.350 0.000 0.000 0.295 154 T C -2.924 171.954 174.700 0.298 0.000 1.061 154 T CA -1.727 60.581 62.100 0.347 0.000 1.000 154 T CB 1.986 70.948 68.868 0.158 0.000 1.103 154 T HN 0.465 nan 8.240 nan 0.000 0.486 155 P HA 0.359 nan 4.420 nan 0.000 0.282 155 P C -0.512 176.699 177.300 -0.149 0.000 1.287 155 P CA -0.671 62.055 63.100 -0.624 0.000 0.792 155 P CB 0.773 32.077 31.700 -0.659 0.000 1.163 156 L N 1.065 122.225 121.223 -0.106 0.000 2.369 156 L HA 0.151 4.491 4.340 0.000 0.000 0.279 156 L C 0.822 177.728 176.870 0.059 0.000 1.108 156 L CA -0.609 54.278 54.840 0.079 0.000 0.852 156 L CB -0.230 41.869 42.059 0.066 0.000 1.169 156 L HN 0.210 nan 8.230 nan 0.000 0.452 157 I N 2.859 123.474 120.570 0.076 0.000 2.754 157 I HA -0.053 4.117 4.170 0.000 0.000 0.285 157 I C 1.559 177.706 176.117 0.051 0.000 1.166 157 I CA 0.706 61.989 61.300 -0.029 0.000 1.417 157 I CB 1.097 38.959 38.000 -0.231 0.000 1.382 157 I HN 0.813 nan 8.210 nan 0.000 0.588 158 S N 2.384 118.163 115.700 0.131 0.000 2.608 158 S HA -0.152 4.318 4.470 0.000 0.000 0.256 158 S C 1.439 176.163 174.600 0.206 0.000 1.270 158 S CA 1.072 59.417 58.200 0.241 0.000 1.465 158 S CB -0.854 62.389 63.200 0.072 0.000 1.833 158 S HN 0.513 nan 8.310 nan 0.000 0.641 159 V N 0.910 120.892 119.914 0.115 0.000 2.379 159 V HA 0.010 4.130 4.120 0.000 0.000 0.245 159 V C 2.139 178.266 176.094 0.055 0.000 1.044 159 V CA 2.165 64.509 62.300 0.072 0.000 1.036 159 V CB -1.020 30.829 31.823 0.043 0.000 0.664 159 V HN 0.681 nan 8.190 nan 0.000 0.453 160 G N -0.745 108.073 108.800 0.029 0.000 2.803 160 G HA2 0.094 4.054 3.960 0.000 0.000 0.177 160 G HA3 0.094 4.054 3.960 0.000 0.000 0.177 160 G C 1.147 176.033 174.900 -0.023 0.000 1.629 160 G CA 0.248 45.347 45.100 -0.002 0.000 1.077 160 G HN 0.256 nan 8.290 nan 0.000 0.556 161 I N -0.487 120.028 120.570 -0.091 0.000 2.317 161 I HA -0.366 3.804 4.170 0.000 0.000 0.244 161 I C 2.518 178.585 176.117 -0.083 0.000 0.986 161 I CA 1.736 62.952 61.300 -0.141 0.000 1.286 161 I CB -0.359 37.465 38.000 -0.294 0.000 0.983 161 I HN 0.198 nan 8.210 nan 0.000 0.422 162 F N 0.899 120.847 119.950 -0.003 0.000 2.333 162 F HA -0.107 4.420 4.527 0.000 0.000 0.300 162 F C 1.189 176.986 175.800 -0.005 0.000 1.083 162 F CA 0.685 58.681 58.000 -0.007 0.000 1.395 162 F CB -0.802 38.189 39.000 -0.014 0.000 1.056 162 F HN 0.057 nan 8.300 nan 0.000 0.529 163 K N -0.071 120.429 120.400 0.166 0.000 4.361 163 K HA -0.112 4.208 4.320 0.000 0.000 0.294 163 K C -1.278 175.371 176.600 0.081 0.000 0.970 163 K CA -0.028 56.314 56.287 0.091 0.000 0.913 163 K CB -1.646 30.895 32.500 0.069 0.000 1.583 163 K HN 0.001 nan 8.250 nan 0.000 0.438 164 V N 1.322 121.282 119.914 0.078 0.000 2.604 164 V HA 0.248 4.368 4.120 0.000 0.000 0.305 164 V C 0.490 176.606 176.094 0.036 0.000 1.043 164 V CA -0.981 61.349 62.300 0.051 0.000 0.888 164 V CB 1.891 33.745 31.823 0.052 0.000 0.995 164 V HN 0.368 nan 8.190 nan 0.000 0.429 165 K N 2.304 122.716 120.400 0.021 0.000 2.511 165 K HA 0.062 4.382 4.320 0.000 0.000 0.280 165 K C 1.071 177.671 176.600 0.000 0.000 1.008 165 K CA 0.093 56.386 56.287 0.010 0.000 1.050 165 K CB 0.455 32.959 32.500 0.007 0.000 0.889 165 K HN 0.698 nan 8.250 nan 0.000 0.484 166 L N 3.744 124.961 121.223 -0.010 0.000 1.989 166 L HA -0.261 4.079 4.340 0.000 0.000 0.211 166 L C 1.594 178.408 176.870 -0.094 0.000 1.071 166 L CA 1.725 56.546 54.840 -0.032 0.000 0.749 166 L CB -0.164 41.877 42.059 -0.030 0.000 0.890 166 L HN 0.786 nan 8.230 nan 0.000 0.431 167 E N -0.573 119.563 120.200 -0.106 0.000 2.169 167 E HA -0.264 4.086 4.350 0.000 0.000 0.202 167 E C 1.943 178.452 176.600 -0.151 0.000 1.016 167 E CA 1.892 58.188 56.400 -0.174 0.000 0.817 167 E CB -0.436 29.268 29.700 0.007 0.000 0.736 167 E HN 0.468 nan 8.360 nan 0.000 0.462 168 V N -0.089 119.788 119.914 -0.061 0.000 2.270 168 V HA -0.256 3.864 4.120 0.000 0.000 0.245 168 V C 2.303 178.376 176.094 -0.034 0.000 1.043 168 V CA 1.854 64.137 62.300 -0.029 0.000 1.014 168 V CB -0.937 30.888 31.823 0.002 0.000 0.645 168 V HN 0.279 nan 8.190 nan 0.000 0.447 169 S N 0.031 115.725 115.700 -0.010 0.000 2.351 169 S HA -0.208 4.262 4.470 0.000 0.000 0.220 169 S C 2.001 176.556 174.600 -0.076 0.000 1.035 169 S CA 1.929 60.165 58.200 0.059 0.000 1.031 169 S CB -0.499 62.762 63.200 0.102 0.000 0.928 169 S HN 0.372 nan 8.310 nan 0.000 0.433 170 L N 2.117 123.240 121.223 -0.166 0.000 1.991 170 L HA -0.205 4.136 4.340 0.000 0.000 0.221 170 L C 2.473 179.152 176.870 -0.319 0.000 1.079 170 L CA 2.549 57.203 54.840 -0.310 0.000 0.778 170 L CB -1.628 40.079 42.059 -0.587 0.000 0.893 170 L HN 0.384 nan 8.230 nan 0.000 0.437 171 Q N -0.846 118.790 119.800 -0.273 0.000 2.028 171 Q HA -0.291 4.049 4.340 0.000 0.000 0.213 171 Q C 2.457 178.397 176.000 -0.100 0.000 1.017 171 Q CA 2.889 58.617 55.803 -0.126 0.000 0.875 171 Q CB -1.263 27.448 28.738 -0.045 0.000 0.962 171 Q HN 0.699 nan 8.270 nan 0.000 0.413 172 c N -0.456 118.089 118.600 -0.091 0.000 2.376 172 c HA -0.203 4.367 4.570 0.000 0.000 0.275 172 c C 2.736 176.672 174.090 -0.257 0.000 1.200 172 c CA 1.217 57.505 56.329 -0.068 0.000 1.756 172 c CB -1.400 41.160 42.510 0.084 0.000 2.050 172 c HN 0.707 nan 8.230 nan 0.000 0.460 173 L N -0.181 120.626 121.223 -0.692 0.000 1.989 173 L HA -0.185 4.155 4.340 0.000 0.000 0.211 173 L C 2.449 179.105 176.870 -0.357 0.000 1.071 173 L CA 1.775 55.994 54.840 -1.035 0.000 0.749 173 L CB -0.431 40.927 42.059 -1.168 0.000 0.890 173 L HN 0.388 nan 8.230 nan 0.000 0.431 174 L N 0.010 121.120 121.223 -0.189 0.000 1.976 174 L HA -0.295 4.045 4.340 0.000 0.000 0.209 174 L C 2.725 179.597 176.870 0.003 0.000 1.071 174 L CA 1.937 56.770 54.840 -0.012 0.000 0.746 174 L CB -0.590 41.504 42.059 0.059 0.000 0.890 174 L HN 0.311 nan 8.230 nan 0.000 0.432 175 K N -0.761 119.635 120.400 -0.006 0.000 2.066 175 K HA -0.286 4.034 4.320 0.000 0.000 0.221 175 K C 1.875 178.482 176.600 0.012 0.000 1.056 175 K CA 2.635 58.929 56.287 0.012 0.000 0.950 175 K CB -0.226 32.277 32.500 0.005 0.000 0.726 175 K HN 0.293 nan 8.250 nan 0.000 0.456 176 T N -0.143 114.408 114.554 -0.006 0.000 2.814 176 T HA 0.010 4.360 4.350 0.000 0.000 0.254 176 T C 0.828 175.546 174.700 0.030 0.000 1.037 176 T CA 0.860 62.975 62.100 0.026 0.000 1.143 176 T CB 0.231 69.136 68.868 0.063 0.000 0.866 176 T HN -0.017 nan 8.240 nan 0.000 0.431 177 V N 3.273 123.196 119.914 0.016 0.000 2.248 177 V HA 0.053 4.173 4.120 0.000 0.000 0.309 177 V C 1.667 177.778 176.094 0.027 0.000 1.722 177 V CA 0.302 62.619 62.300 0.029 0.000 1.693 177 V CB -1.311 30.526 31.823 0.023 0.000 1.470 177 V HN 0.553 nan 8.190 nan 0.000 0.518 178 T N 1.366 115.938 114.554 0.031 0.000 2.536 178 T HA -0.232 4.118 4.350 0.000 0.000 0.263 178 T C 0.851 175.570 174.700 0.031 0.000 1.115 178 T CA 2.095 64.215 62.100 0.034 0.000 1.180 178 T CB -0.066 68.821 68.868 0.032 0.000 0.864 178 T HN 0.673 nan 8.240 nan 0.000 0.419 179 D N 0.476 120.892 120.400 0.027 0.000 2.440 179 D HA 0.575 5.215 4.640 0.000 0.000 0.252 179 D C -0.467 175.844 176.300 0.019 0.000 1.180 179 D CA -0.547 53.467 54.000 0.023 0.000 0.894 179 D CB 0.519 41.331 40.800 0.020 0.000 1.111 179 D HN 0.258 nan 8.370 nan 0.000 0.544 180 R N 2.234 122.744 120.500 0.017 0.000 3.176 180 R HA 0.186 4.526 4.340 0.000 0.000 0.284 180 R C -1.798 174.507 176.300 0.009 0.000 0.985 180 R CA -0.679 55.428 56.100 0.013 0.000 0.853 180 R CB 0.601 30.911 30.300 0.016 0.000 1.309 180 R HN 0.188 nan 8.270 nan 0.000 0.528 181 D N 1.958 122.362 120.400 0.005 0.000 2.256 181 D HA 0.481 5.121 4.640 0.000 0.000 0.250 181 D C -0.773 175.524 176.300 -0.005 0.000 1.093 181 D CA 0.004 54.004 54.000 0.000 0.000 0.882 181 D CB 1.672 42.473 40.800 0.002 0.000 1.185 181 D HN 0.300 nan 8.370 nan 0.000 0.437 182 L N 1.884 123.095 121.223 -0.020 0.000 2.518 182 L HA 0.389 4.729 4.340 0.000 0.000 0.257 182 L C -1.836 175.000 176.870 -0.056 0.000 0.980 182 L CA -0.542 54.279 54.840 -0.032 0.000 0.837 182 L CB 2.228 44.265 42.059 -0.036 0.000 1.410 182 L HN 0.185 nan 8.230 nan 0.000 0.410 183 N N 3.167 121.844 118.700 -0.038 0.000 2.531 183 N HA 0.495 5.236 4.740 0.000 0.000 0.268 183 N C -1.327 174.195 175.510 0.020 0.000 1.023 183 N CA -0.287 52.759 53.050 -0.006 0.000 0.896 183 N CB 2.410 40.866 38.487 -0.051 0.000 1.233 183 N HN 0.347 nan 8.380 nan 0.000 0.512 184 V N 2.759 122.644 119.914 -0.048 0.000 2.612 184 V HA 0.633 4.754 4.120 0.000 0.000 0.301 184 V C -0.257 176.018 176.094 0.303 0.000 1.046 184 V CA -0.684 61.621 62.300 0.008 0.000 0.946 184 V CB 1.030 32.625 31.823 -0.380 0.000 1.003 184 V HN 0.558 nan 8.190 nan 0.000 0.459 185 F N 2.972 122.984 119.950 0.104 0.000 2.601 185 F HA 0.942 5.470 4.527 0.000 0.000 0.309 185 F C -0.878 175.051 175.800 0.214 0.000 1.089 185 F CA -1.090 57.026 58.000 0.192 0.000 0.940 185 F CB 1.887 40.944 39.000 0.095 0.000 1.273 185 F HN 0.366 nan 8.300 nan 0.000 0.450 186 V N 0.577 120.666 119.914 0.293 0.000 3.007 186 V HA 0.421 4.541 4.120 0.000 0.000 0.311 186 V C -0.643 175.640 176.094 0.316 0.000 1.120 186 V CA -0.646 61.761 62.300 0.178 0.000 0.980 186 V CB 1.286 33.237 31.823 0.213 0.000 1.033 186 V HN 1.029 nan 8.190 nan 0.000 0.429 187 Y N 2.945 123.301 120.300 0.093 0.000 2.174 187 Y HA 0.119 4.669 4.550 0.000 0.000 0.273 187 Y C 1.913 177.851 175.900 0.064 0.000 1.087 187 Y CA 1.620 59.777 58.100 0.097 0.000 1.078 187 Y CB -0.438 38.059 38.460 0.061 0.000 1.010 187 Y HN 0.936 nan 8.280 nan 0.000 0.478 188 T N -0.648 113.925 114.554 0.032 0.000 2.900 188 T HA 0.043 4.393 4.350 0.000 0.000 0.307 188 T C 0.609 175.287 174.700 -0.036 0.000 1.065 188 T CA 0.076 62.122 62.100 -0.089 0.000 1.105 188 T CB 0.786 69.589 68.868 -0.108 0.000 0.979 188 T HN 0.196 nan 8.240 nan 0.000 0.544 189 D N 0.531 120.894 120.400 -0.061 0.000 2.117 189 D HA -0.154 4.486 4.640 0.000 0.000 0.197 189 D C 2.105 178.351 176.300 -0.090 0.000 0.987 189 D CA 1.399 55.350 54.000 -0.082 0.000 0.829 189 D CB -0.317 40.438 40.800 -0.075 0.000 0.961 189 D HN 0.763 nan 8.370 nan 0.000 0.460 190 Q N 1.404 121.161 119.800 -0.072 0.000 2.124 190 Q HA -0.337 4.003 4.340 0.000 0.000 0.215 190 Q C 1.677 177.643 176.000 -0.057 0.000 1.015 190 Q CA 2.175 57.941 55.803 -0.061 0.000 0.890 190 Q CB -0.418 28.287 28.738 -0.055 0.000 0.966 190 Q HN 0.450 nan 8.270 nan 0.000 0.412 191 E N -0.547 119.628 120.200 -0.043 0.000 2.046 191 E HA -0.145 4.205 4.350 0.000 0.000 0.190 191 E C 2.130 178.697 176.600 -0.055 0.000 0.982 191 E CA 0.792 57.180 56.400 -0.020 0.000 0.800 191 E CB -0.242 29.474 29.700 0.028 0.000 0.756 191 E HN 0.403 nan 8.360 nan 0.000 0.449 192 R N 0.785 121.208 120.500 -0.128 0.000 2.113 192 R HA -0.221 4.119 4.340 0.000 0.000 0.244 192 R C 2.187 178.298 176.300 -0.314 0.000 1.142 192 R CA 1.842 57.722 56.100 -0.366 0.000 0.953 192 R CB -0.450 29.490 30.300 -0.600 0.000 0.860 192 R HN 0.061 nan 8.270 nan 0.000 0.438 193 V N 0.685 120.474 119.914 -0.209 0.000 2.252 193 V HA -0.304 3.816 4.120 0.000 0.000 0.249 193 V C 2.339 178.390 176.094 -0.072 0.000 1.056 193 V CA 2.507 64.726 62.300 -0.136 0.000 1.022 193 V CB -0.932 30.834 31.823 -0.095 0.000 0.641 193 V HN 0.541 nan 8.190 nan 0.000 0.445 194 T N 0.346 114.870 114.554 -0.049 0.000 2.685 194 T HA -0.255 4.095 4.350 0.000 0.000 0.268 194 T C 1.775 176.477 174.700 0.003 0.000 1.034 194 T CA 2.188 64.277 62.100 -0.017 0.000 1.149 194 T CB -0.442 68.416 68.868 -0.017 0.000 0.860 194 T HN 0.352 nan 8.240 nan 0.000 0.449 195 I N 0.944 121.514 120.570 0.000 0.000 2.099 195 I HA -0.206 3.964 4.170 0.000 0.000 0.239 195 I C 2.742 178.911 176.117 0.086 0.000 1.066 195 I CA 1.610 62.924 61.300 0.022 0.000 1.324 195 I CB -0.376 37.707 38.000 0.139 0.000 1.037 195 I HN 0.285 nan 8.210 nan 0.000 0.401 196 E N 0.491 120.722 120.200 0.052 0.000 2.049 196 E HA -0.275 4.075 4.350 0.000 0.000 0.198 196 E C 1.941 178.550 176.600 0.015 0.000 1.007 196 E CA 1.827 58.234 56.400 0.012 0.000 0.809 196 E CB -0.220 29.459 29.700 -0.034 0.000 0.749 196 E HN 0.435 nan 8.360 nan 0.000 0.450 197 N N 0.415 119.118 118.700 0.005 0.000 2.021 197 N HA -0.226 4.515 4.740 0.000 0.000 0.198 197 N C 1.517 177.027 175.510 0.001 0.000 1.041 197 N CA 1.320 54.369 53.050 -0.001 0.000 0.862 197 N CB -0.630 37.855 38.487 -0.004 0.000 1.048 197 N HN 0.131 nan 8.380 nan 0.000 0.427 198 F N 0.565 120.425 119.950 -0.150 0.000 2.048 198 F HA -0.310 4.217 4.527 0.000 0.000 0.296 198 F C 1.843 177.485 175.800 -0.264 0.000 1.109 198 F CA 1.673 59.527 58.000 -0.244 0.000 1.214 198 F CB -0.568 38.212 39.000 -0.367 0.000 0.963 198 F HN 0.018 nan 8.300 nan 0.000 0.491 199 F N 0.356 120.256 119.950 -0.082 0.000 2.451 199 F HA -0.130 4.398 4.527 0.000 0.000 0.299 199 F C 1.630 177.302 175.800 -0.213 0.000 1.101 199 F CA 0.818 58.679 58.000 -0.231 0.000 1.436 199 F CB -0.636 38.103 39.000 -0.436 0.000 1.074 199 F HN 0.045 nan 8.300 nan 0.000 0.553 200 N N -0.984 117.700 118.700 -0.026 0.000 2.677 200 N HA 0.297 5.037 4.740 0.000 0.000 0.256 200 N C 0.760 176.248 175.510 -0.037 0.000 1.441 200 N CA 0.210 53.253 53.050 -0.011 0.000 0.902 200 N CB -0.865 37.626 38.487 0.007 0.000 1.540 200 N HN -0.009 nan 8.380 nan 0.000 0.382 201 G N 0.000 108.787 108.800 -0.022 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925