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 3gze_1_B DATA FIRST_RESID 37 DATA SEQUENCE EWRGEVVHLS WSPRAFLLKN FLSDEECDYI VEKARPKMVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXT GTWFAKGEDS VISKIEKRVA QVTMIPLENH EGLQVLHYXX DATA SEQUENCE XXKYEPHYDY FHDPXXXXPE HGGQRVVTML MYLTTVEEGG ETVLPNAEQK DATA SEQUENCE VTGDGWSEcA KRGLAVKPIK GDALMFYSLK PDGSNDPASL HGScPTLKGD DATA SEQUENCE KWSATKWIHV APIG 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.657 176.600 0.094 0.000 1.382 37 E CA 0.000 56.439 56.400 0.065 0.000 0.976 37 E CB 0.000 29.726 29.700 0.043 0.000 0.812 38 W N 3.589 124.875 121.300 -0.022 0.000 2.387 38 W HA 0.399 5.060 4.660 0.001 0.000 0.310 38 W C -0.487 176.039 176.519 0.011 0.000 1.181 38 W CA -0.203 57.126 57.345 -0.028 0.000 1.333 38 W CB 0.421 29.845 29.460 -0.060 0.000 1.286 38 W HN -0.218 nan 8.180 nan 0.000 0.455 39 R N 5.249 125.430 120.500 -0.533 0.000 2.215 39 R HA 0.628 4.969 4.340 0.001 0.000 0.336 39 R C 0.229 175.825 176.300 -1.173 0.000 0.996 39 R CA -0.480 55.257 56.100 -0.605 0.000 0.847 39 R CB 1.168 31.280 30.300 -0.313 0.000 1.127 39 R HN 0.648 nan 8.270 nan 0.000 0.465 40 G N 1.053 108.980 108.800 -1.455 0.000 2.680 40 G HA2 0.162 4.122 3.960 0.001 0.000 0.290 40 G HA3 0.162 4.122 3.960 0.001 0.000 0.290 40 G C -1.349 173.326 174.900 -0.375 0.000 1.355 40 G CA -0.609 43.779 45.100 -1.188 0.000 0.903 40 G HN 0.508 nan 8.290 nan 0.000 0.474 41 E N 0.176 120.304 120.200 -0.120 0.000 2.265 41 E HA 0.327 4.678 4.350 0.001 0.000 0.272 41 E C -0.612 176.105 176.600 0.195 0.000 1.067 41 E CA -0.234 56.196 56.400 0.049 0.000 0.900 41 E CB 0.799 30.535 29.700 0.061 0.000 1.017 41 E HN 0.095 nan 8.360 nan 0.000 0.431 42 V N 5.725 125.751 119.914 0.187 0.000 2.394 42 V HA 0.177 4.298 4.120 0.001 0.000 0.282 42 V C -0.150 176.067 176.094 0.206 0.000 1.031 42 V CA -0.691 61.753 62.300 0.239 0.000 0.881 42 V CB 1.689 33.657 31.823 0.241 0.000 0.982 42 V HN 0.474 nan 8.190 nan 0.000 0.451 43 V N 5.305 125.340 119.914 0.202 0.000 2.328 43 V HA 0.257 4.378 4.120 0.001 0.000 0.278 43 V C 0.340 176.520 176.094 0.142 0.000 1.021 43 V CA -0.678 61.715 62.300 0.156 0.000 0.838 43 V CB 1.028 32.918 31.823 0.112 0.000 0.999 43 V HN 0.875 nan 8.190 nan 0.000 0.447 44 H N 5.637 124.733 119.070 0.043 0.000 3.046 44 H HA 0.142 4.699 4.556 0.002 0.000 0.303 44 H C 0.151 175.320 175.328 -0.266 0.000 1.002 44 H CA 0.433 56.371 56.048 -0.184 0.000 1.460 44 H CB 0.988 30.631 29.762 -0.198 0.000 1.493 44 H HN 0.610 nan 8.280 nan 0.000 0.559 45 L N 3.784 124.433 121.223 -0.956 0.000 2.269 45 L HA 0.054 4.395 4.340 0.001 0.000 0.200 45 L C 0.696 177.080 176.870 -0.809 0.000 1.069 45 L CA 0.585 55.037 54.840 -0.647 0.000 0.804 45 L CB 0.086 41.907 42.059 -0.397 0.000 0.987 45 L HN 0.596 nan 8.230 nan 0.000 0.468 46 S N -3.422 111.569 115.700 -1.182 0.000 2.565 46 S HA 0.219 4.690 4.470 0.001 0.000 0.269 46 S C -0.942 173.298 174.600 -0.600 0.000 1.153 46 S CA -0.907 56.883 58.200 -0.682 0.000 0.835 46 S CB 0.568 63.576 63.200 -0.321 0.000 1.122 46 S HN 0.228 nan 8.310 nan 0.000 0.462 47 W N 1.060 122.364 121.300 0.007 0.000 2.735 47 W HA 0.423 5.084 4.660 0.001 0.000 0.264 47 W C 1.166 177.709 176.519 0.039 0.000 1.233 47 W CA 0.012 57.417 57.345 0.099 0.000 1.408 47 W CB 0.546 30.088 29.460 0.138 0.000 1.038 47 W HN 0.643 nan 8.180 nan 0.000 0.603 48 S N 1.913 117.746 115.700 0.221 0.000 2.667 48 S HA 0.310 4.781 4.470 0.001 0.000 0.304 48 S C -2.272 172.356 174.600 0.047 0.000 1.135 48 S CA -1.937 56.338 58.200 0.126 0.000 1.125 48 S CB 0.458 63.722 63.200 0.105 0.000 0.996 48 S HN -0.259 nan 8.310 nan 0.000 0.474 49 P HA 0.158 nan 4.420 nan 0.000 0.273 49 P C -0.876 176.479 177.300 0.091 0.000 1.250 49 P CA -0.484 62.671 63.100 0.092 0.000 0.793 49 P CB 0.548 32.292 31.700 0.073 0.000 1.011 50 R N 0.480 121.107 120.500 0.212 0.000 2.345 50 R HA 0.494 4.835 4.340 0.001 0.000 0.331 50 R C -0.026 176.394 176.300 0.199 0.000 1.067 50 R CA 0.008 56.247 56.100 0.232 0.000 0.962 50 R CB -0.156 30.409 30.300 0.443 0.000 0.987 50 R HN 0.511 nan 8.270 nan 0.000 0.451 51 A N 3.931 126.534 122.820 -0.362 0.000 2.422 51 A HA 0.749 5.069 4.320 0.001 0.000 0.302 51 A C -1.303 175.761 177.584 -0.868 0.000 1.041 51 A CA -0.652 51.198 52.037 -0.313 0.000 0.708 51 A CB 1.033 19.935 19.000 -0.164 0.000 1.257 51 A HN 0.537 nan 8.150 nan 0.000 0.414 52 F N 0.956 120.887 119.950 -0.032 0.000 2.581 52 F HA 0.606 5.134 4.527 0.001 0.000 0.311 52 F C -0.617 175.183 175.800 -0.000 0.000 1.113 52 F CA -0.662 57.318 58.000 -0.033 0.000 0.935 52 F CB 2.310 41.317 39.000 0.011 0.000 1.232 52 F HN 0.444 nan 8.300 nan 0.000 0.445 53 L N 4.110 125.438 121.223 0.176 0.000 2.319 53 L HA 0.679 5.019 4.340 0.001 0.000 0.281 53 L C -1.550 175.436 176.870 0.193 0.000 1.005 53 L CA -0.448 54.483 54.840 0.152 0.000 0.828 53 L CB 1.074 43.210 42.059 0.128 0.000 1.227 53 L HN 0.552 nan 8.230 nan 0.000 0.415 54 L N 6.119 127.445 121.223 0.173 0.000 2.277 54 L HA 0.472 4.812 4.340 0.001 0.000 0.284 54 L C -0.206 176.859 176.870 0.325 0.000 1.028 54 L CA -0.341 54.660 54.840 0.268 0.000 0.835 54 L CB 0.913 43.015 42.059 0.072 0.000 1.215 54 L HN 0.403 nan 8.230 nan 0.000 0.425 55 K N 2.934 123.563 120.400 0.382 0.000 2.276 55 K HA 0.228 4.549 4.320 0.001 0.000 0.283 55 K C 0.273 177.131 176.600 0.429 0.000 1.044 55 K CA -0.225 56.251 56.287 0.316 0.000 0.944 55 K CB 0.493 33.126 32.500 0.221 0.000 1.012 55 K HN 0.512 nan 8.250 nan 0.000 0.472 56 N N 1.175 120.076 118.700 0.334 0.000 2.740 56 N HA -0.230 4.510 4.740 0.001 0.000 0.248 56 N C 0.234 176.015 175.510 0.452 0.000 1.062 56 N CA 0.343 53.587 53.050 0.324 0.000 0.704 56 N CB -1.393 37.253 38.487 0.264 0.000 0.968 56 N HN 0.607 nan 8.380 nan 0.000 0.547 57 F N 0.437 120.495 119.950 0.179 0.000 2.186 57 F HA 0.131 4.658 4.527 0.001 0.000 0.299 57 F C 0.647 176.329 175.800 -0.196 0.000 1.090 57 F CA 1.042 58.919 58.000 -0.205 0.000 1.307 57 F CB 0.290 39.045 39.000 -0.409 0.000 1.019 57 F HN 0.075 nan 8.300 nan 0.000 0.489 58 L N 0.370 121.564 121.223 -0.048 0.000 2.334 58 L HA 0.349 4.690 4.340 0.001 0.000 0.273 58 L C 0.446 177.324 176.870 0.013 0.000 1.013 58 L CA -1.065 53.722 54.840 -0.089 0.000 0.816 58 L CB 1.670 43.727 42.059 -0.004 0.000 1.278 58 L HN -0.018 nan 8.230 nan 0.000 0.431 59 S N -0.927 114.765 115.700 -0.013 0.000 2.632 59 S HA 0.148 4.619 4.470 0.001 0.000 0.267 59 S C 0.400 175.012 174.600 0.021 0.000 1.276 59 S CA -0.700 57.509 58.200 0.016 0.000 0.998 59 S CB 1.259 64.457 63.200 -0.004 0.000 0.953 59 S HN 0.590 nan 8.310 nan 0.000 0.547 60 D N 0.958 121.374 120.400 0.025 0.000 2.178 60 D HA -0.057 4.584 4.640 0.001 0.000 0.201 60 D C 1.642 177.950 176.300 0.013 0.000 0.980 60 D CA 1.376 55.390 54.000 0.023 0.000 0.842 60 D CB -0.274 40.538 40.800 0.019 0.000 0.948 60 D HN 0.714 nan 8.370 nan 0.000 0.472 61 E N 0.604 120.809 120.200 0.008 0.000 2.158 61 E HA -0.062 4.289 4.350 0.001 0.000 0.191 61 E C 1.933 178.550 176.600 0.028 0.000 0.982 61 E CA 0.526 56.932 56.400 0.011 0.000 0.823 61 E CB -0.001 29.698 29.700 -0.001 0.000 0.766 61 E HN 0.354 nan 8.360 nan 0.000 0.468 62 E N -0.229 119.972 120.200 0.002 0.000 2.072 62 E HA -0.172 4.179 4.350 0.001 0.000 0.191 62 E C 1.972 178.600 176.600 0.048 0.000 0.985 62 E CA 1.062 57.460 56.400 -0.003 0.000 0.801 62 E CB -0.117 29.547 29.700 -0.060 0.000 0.750 62 E HN 0.263 nan 8.360 nan 0.000 0.452 63 C N 1.095 120.413 119.300 0.029 0.000 2.413 63 C HA -0.156 4.305 4.460 0.001 0.000 0.277 63 C C 2.260 177.245 174.990 -0.008 0.000 1.228 63 C CA 0.931 59.965 59.018 0.026 0.000 1.731 63 C CB -0.770 26.989 27.740 0.031 0.000 2.042 63 C HN 0.469 nan 8.230 nan 0.000 0.468 64 D N -1.085 119.307 120.400 -0.014 0.000 2.149 64 D HA -0.143 4.498 4.640 0.001 0.000 0.198 64 D C 1.723 177.990 176.300 -0.056 0.000 0.990 64 D CA 1.130 55.094 54.000 -0.059 0.000 0.839 64 D CB -0.470 40.307 40.800 -0.039 0.000 0.948 64 D HN 0.671 nan 8.370 nan 0.000 0.460 65 Y N 0.907 121.150 120.300 -0.096 0.000 2.145 65 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 65 Y C 2.138 177.972 175.900 -0.109 0.000 1.145 65 Y CA 1.390 59.430 58.100 -0.100 0.000 1.148 65 Y CB -0.254 38.145 38.460 -0.101 0.000 0.981 65 Y HN -0.069 nan 8.280 nan 0.000 0.507 66 I N -1.155 119.447 120.570 0.053 0.000 2.179 66 I HA -0.318 3.853 4.170 0.001 0.000 0.242 66 I C 2.222 178.328 176.117 -0.018 0.000 1.088 66 I CA 1.364 62.677 61.300 0.022 0.000 1.357 66 I CB -0.471 37.583 38.000 0.089 0.000 1.051 66 I HN 0.090 nan 8.210 nan 0.000 0.409 67 V N 0.368 120.197 119.914 -0.142 0.000 2.515 67 V HA -0.196 3.925 4.120 0.001 0.000 0.250 67 V C 2.394 178.263 176.094 -0.375 0.000 1.058 67 V CA 1.515 63.584 62.300 -0.385 0.000 1.064 67 V CB -0.544 30.851 31.823 -0.714 0.000 0.675 67 V HN 0.372 nan 8.190 nan 0.000 0.461 68 E N -0.047 119.976 120.200 -0.295 0.000 2.107 68 E HA -0.101 4.249 4.350 0.001 0.000 0.191 68 E C 2.212 178.695 176.600 -0.195 0.000 0.982 68 E CA 0.755 57.002 56.400 -0.255 0.000 0.809 68 E CB -0.185 29.368 29.700 -0.245 0.000 0.756 68 E HN 0.449 nan 8.360 nan 0.000 0.459 69 K N 0.200 120.473 120.400 -0.211 0.000 2.305 69 K HA 0.139 4.459 4.320 0.001 0.000 0.199 69 K C 1.841 178.550 176.600 0.183 0.000 1.047 69 K CA 0.732 56.974 56.287 -0.074 0.000 0.976 69 K CB 0.191 32.554 32.500 -0.228 0.000 0.765 69 K HN 0.033 nan 8.250 nan 0.000 0.474 70 A N 1.451 124.396 122.820 0.208 0.000 1.975 70 A HA -0.057 4.264 4.320 0.001 0.000 0.215 70 A C 2.120 179.771 177.584 0.113 0.000 1.170 70 A CA 0.453 52.604 52.037 0.190 0.000 0.656 70 A CB -0.198 18.956 19.000 0.258 0.000 0.821 70 A HN 0.152 nan 8.150 nan 0.000 0.449 71 R N 0.004 120.544 120.500 0.066 0.000 2.154 71 R HA -0.171 4.170 4.340 0.001 0.000 0.236 71 R C -0.688 175.653 176.300 0.069 0.000 1.121 71 R CA 2.133 58.280 56.100 0.079 0.000 0.915 71 R CB -1.885 28.404 30.300 -0.019 0.000 0.856 71 R HN 0.413 nan 8.270 nan 0.000 0.431 72 P HA -0.130 nan 4.420 nan 0.000 0.226 72 P C 0.360 177.678 177.300 0.031 0.000 1.146 72 P CA 1.480 64.598 63.100 0.030 0.000 0.773 72 P CB 0.009 31.721 31.700 0.019 0.000 0.772 73 K N -1.959 118.459 120.400 0.030 0.000 2.355 73 K HA 0.181 4.501 4.320 0.001 0.000 0.198 73 K C 0.862 177.459 176.600 -0.004 0.000 1.039 73 K CA -0.171 56.117 56.287 0.003 0.000 1.075 73 K CB 0.190 32.667 32.500 -0.038 0.000 0.870 73 K HN 0.092 nan 8.250 nan 0.000 0.540 74 M N 1.876 121.492 119.600 0.027 0.000 2.243 74 M HA 0.124 4.605 4.480 0.001 0.000 0.341 74 M C 0.377 176.685 176.300 0.014 0.000 1.130 74 M CA 0.090 55.403 55.300 0.021 0.000 1.162 74 M CB 0.598 33.243 32.600 0.075 0.000 1.497 74 M HN -0.184 nan 8.290 nan 0.000 0.456 97 G N -0.793 107.912 108.800 -0.158 0.000 2.677 97 G HA2 0.789 4.750 3.960 0.001 0.000 0.291 97 G HA3 0.789 4.750 3.960 0.001 0.000 0.291 97 G C -1.178 173.626 174.900 -0.158 0.000 1.435 97 G CA -0.100 44.879 45.100 -0.202 0.000 0.826 97 G HN 1.255 nan 8.290 nan 0.000 0.491 98 T N -1.282 113.117 114.554 -0.260 0.000 2.775 98 T HA 0.576 4.927 4.350 0.001 0.000 0.320 98 T C -2.293 172.158 174.700 -0.414 0.000 1.597 98 T CA -0.531 61.429 62.100 -0.233 0.000 1.022 98 T CB 1.106 69.830 68.868 -0.240 0.000 1.485 98 T HN 0.564 nan 8.240 nan 0.000 0.494 99 W N 2.245 123.364 121.300 -0.302 0.000 2.739 99 W HA 0.727 5.388 4.660 0.001 0.000 0.331 99 W C -1.208 175.120 176.519 -0.318 0.000 1.049 99 W CA -0.792 56.410 57.345 -0.238 0.000 1.234 99 W CB 1.302 30.713 29.460 -0.080 0.000 1.404 99 W HN 0.440 nan 8.180 nan 0.000 0.477 100 F N 2.555 122.661 119.950 0.259 0.000 2.420 100 F HA 0.643 5.170 4.527 0.001 0.000 0.342 100 F C 0.843 176.761 175.800 0.197 0.000 1.113 100 F CA -1.234 56.875 58.000 0.181 0.000 1.059 100 F CB 0.756 39.829 39.000 0.122 0.000 1.128 100 F HN 0.384 nan 8.300 nan 0.000 0.475 101 A N 3.384 126.403 122.820 0.331 0.000 2.407 101 A HA 0.292 4.612 4.320 0.001 0.000 0.248 101 A C 0.243 177.932 177.584 0.174 0.000 1.082 101 A CA -0.651 51.509 52.037 0.205 0.000 0.785 101 A CB 0.066 19.144 19.000 0.131 0.000 1.020 101 A HN 0.793 nan 8.150 nan 0.000 0.489 102 K N 0.773 121.253 120.400 0.133 0.000 2.511 102 K HA 0.273 4.593 4.320 0.001 0.000 0.280 102 K C 1.277 177.915 176.600 0.063 0.000 1.008 102 K CA 1.515 57.860 56.287 0.096 0.000 1.050 102 K CB 0.043 32.587 32.500 0.072 0.000 0.889 102 K HN 1.446 nan 8.250 nan 0.000 0.484 103 G N 2.498 111.323 108.800 0.043 0.000 2.203 103 G HA2 -0.379 3.582 3.960 0.001 0.000 0.263 103 G HA3 -0.379 3.582 3.960 0.001 0.000 0.263 103 G C 0.751 175.665 174.900 0.024 0.000 1.012 103 G CA 0.976 46.086 45.100 0.018 0.000 0.749 103 G HN 0.846 nan 8.290 nan 0.000 0.512 104 E N 0.343 120.572 120.200 0.048 0.000 2.051 104 E HA -0.013 4.338 4.350 0.001 0.000 0.192 104 E C 1.049 177.667 176.600 0.030 0.000 0.991 104 E CA 1.463 57.900 56.400 0.062 0.000 0.799 104 E CB 0.031 29.809 29.700 0.129 0.000 0.748 104 E HN 0.661 nan 8.360 nan 0.000 0.449 105 D N -1.510 118.886 120.400 -0.007 0.000 2.552 105 D HA 0.062 4.703 4.640 0.001 0.000 0.239 105 D C 0.523 176.780 176.300 -0.071 0.000 1.139 105 D CA -0.063 53.921 54.000 -0.025 0.000 0.914 105 D CB 1.248 42.052 40.800 0.006 0.000 1.461 105 D HN -0.014 nan 8.370 nan 0.000 0.462 106 S N -0.068 115.582 115.700 -0.083 0.000 2.423 106 S HA -0.120 4.351 4.470 0.001 0.000 0.231 106 S C 1.779 176.278 174.600 -0.168 0.000 1.014 106 S CA 1.124 59.261 58.200 -0.105 0.000 0.965 106 S CB -0.654 62.491 63.200 -0.093 0.000 0.785 106 S HN 0.353 nan 8.310 nan 0.000 0.495 107 V N 1.866 121.619 119.914 -0.269 0.000 2.379 107 V HA 0.009 4.130 4.120 0.001 0.000 0.245 107 V C 2.401 178.332 176.094 -0.271 0.000 1.044 107 V CA 1.489 63.551 62.300 -0.397 0.000 1.036 107 V CB -0.613 30.671 31.823 -0.897 0.000 0.664 107 V HN 0.482 nan 8.190 nan 0.000 0.453 108 I N -0.304 120.138 120.570 -0.213 0.000 2.500 108 I HA -0.144 4.027 4.170 0.001 0.000 0.252 108 I C 2.547 178.609 176.117 -0.090 0.000 1.142 108 I CA 0.966 62.179 61.300 -0.144 0.000 1.451 108 I CB -0.295 37.607 38.000 -0.163 0.000 1.093 108 I HN 0.230 nan 8.210 nan 0.000 0.430 109 S N 0.686 116.335 115.700 -0.085 0.000 2.370 109 S HA -0.249 4.222 4.470 0.001 0.000 0.226 109 S C 2.031 176.591 174.600 -0.067 0.000 1.033 109 S CA 1.518 59.683 58.200 -0.059 0.000 1.011 109 S CB -0.210 62.958 63.200 -0.052 0.000 0.852 109 S HN 0.350 nan 8.310 nan 0.000 0.457 110 K N 0.728 121.073 120.400 -0.092 0.000 2.057 110 K HA -0.008 4.313 4.320 0.001 0.000 0.207 110 K C 1.913 178.452 176.600 -0.102 0.000 1.049 110 K CA 1.189 57.420 56.287 -0.094 0.000 0.931 110 K CB -0.204 32.228 32.500 -0.113 0.000 0.714 110 K HN 0.319 nan 8.250 nan 0.000 0.440 111 I N 0.918 121.420 120.570 -0.114 0.000 2.315 111 I HA -0.214 3.957 4.170 0.001 0.000 0.248 111 I C 2.017 178.118 176.117 -0.028 0.000 1.117 111 I CA 1.142 62.372 61.300 -0.117 0.000 1.404 111 I CB -0.135 37.805 38.000 -0.099 0.000 1.071 111 I HN 0.243 nan 8.210 nan 0.000 0.419 112 E N 0.986 121.178 120.200 -0.013 0.000 2.077 112 E HA -0.217 4.134 4.350 0.001 0.000 0.193 112 E C 2.094 178.697 176.600 0.005 0.000 0.989 112 E CA 1.052 57.466 56.400 0.023 0.000 0.800 112 E CB 0.012 29.715 29.700 0.005 0.000 0.746 112 E HN 0.459 nan 8.360 nan 0.000 0.452 113 K N 0.482 120.868 120.400 -0.023 0.000 2.155 113 K HA -0.092 4.228 4.320 0.001 0.000 0.203 113 K C 2.214 178.825 176.600 0.018 0.000 1.052 113 K CA 0.496 56.770 56.287 -0.021 0.000 0.948 113 K CB -0.070 32.414 32.500 -0.027 0.000 0.728 113 K HN -0.018 nan 8.250 nan 0.000 0.448 114 R N 1.129 121.633 120.500 0.006 0.000 2.073 114 R HA -0.131 4.210 4.340 0.001 0.000 0.234 114 R C 2.175 178.578 176.300 0.171 0.000 1.134 114 R CA 1.293 57.406 56.100 0.021 0.000 0.952 114 R CB -0.238 29.923 30.300 -0.232 0.000 0.850 114 R HN -0.037 nan 8.270 nan 0.000 0.433 115 V N 1.073 121.131 119.914 0.240 0.000 2.287 115 V HA -0.281 3.840 4.120 0.001 0.000 0.248 115 V C 2.507 178.724 176.094 0.204 0.000 1.053 115 V CA 2.012 64.439 62.300 0.211 0.000 1.027 115 V CB -0.941 30.994 31.823 0.188 0.000 0.646 115 V HN 0.551 nan 8.190 nan 0.000 0.447 116 A N -0.730 122.222 122.820 0.220 0.000 1.917 116 A HA -0.285 4.036 4.320 0.001 0.000 0.219 116 A C 2.210 179.876 177.584 0.137 0.000 1.182 116 A CA 1.948 54.099 52.037 0.190 0.000 0.633 116 A CB -0.475 18.516 19.000 -0.015 0.000 0.819 116 A HN 0.581 nan 8.150 nan 0.000 0.448 117 Q N -0.424 119.445 119.800 0.115 0.000 2.046 117 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 117 Q C 2.463 178.538 176.000 0.125 0.000 0.975 117 Q CA 2.071 57.943 55.803 0.115 0.000 0.836 117 Q CB -0.980 27.831 28.738 0.122 0.000 0.896 117 Q HN 0.798 nan 8.270 nan 0.000 0.428 118 V N -0.882 119.112 119.914 0.133 0.000 2.548 118 V HA -0.094 4.026 4.120 0.001 0.000 0.249 118 V C 2.192 178.309 176.094 0.038 0.000 1.055 118 V CA 1.972 64.338 62.300 0.111 0.000 1.065 118 V CB -1.323 30.564 31.823 0.106 0.000 0.681 118 V HN 0.388 nan 8.190 nan 0.000 0.462 119 T N -3.177 111.389 114.554 0.021 0.000 3.067 119 T HA 0.125 4.476 4.350 0.001 0.000 0.261 119 T C 1.211 175.949 174.700 0.063 0.000 1.110 119 T CA 0.706 62.802 62.100 -0.005 0.000 1.113 119 T CB -0.565 68.259 68.868 -0.072 0.000 0.917 119 T HN 0.473 nan 8.240 nan 0.000 0.499 120 M N 0.212 119.863 119.600 0.086 0.000 2.503 120 M HA -0.133 4.348 4.480 0.001 0.000 0.199 120 M C -0.936 175.430 176.300 0.110 0.000 0.466 120 M CA 0.510 55.867 55.300 0.096 0.000 0.510 120 M CB -1.730 30.920 32.600 0.083 0.000 1.858 120 M HN 0.435 nan 8.290 nan 0.000 0.799 121 I N 0.776 121.432 120.570 0.143 0.000 2.436 121 I HA 0.468 4.639 4.170 0.001 0.000 0.289 121 I C -1.778 174.512 176.117 0.288 0.000 1.010 121 I CA -2.119 59.291 61.300 0.183 0.000 1.098 121 I CB 1.884 39.972 38.000 0.146 0.000 1.266 121 I HN -0.138 nan 8.210 nan 0.000 0.434 122 P HA 0.153 nan 4.420 nan 0.000 0.274 122 P C 0.778 178.087 177.300 0.015 0.000 1.256 122 P CA -0.368 62.787 63.100 0.091 0.000 0.795 122 P CB 1.395 33.132 31.700 0.061 0.000 1.038 123 L N 0.268 121.359 121.223 -0.220 0.000 2.131 123 L HA -0.195 4.146 4.340 0.001 0.000 0.210 123 L C 2.588 179.375 176.870 -0.137 0.000 1.092 123 L CA 1.534 56.093 54.840 -0.470 0.000 0.759 123 L CB -0.766 41.128 42.059 -0.276 0.000 0.903 123 L HN 0.515 nan 8.230 nan 0.000 0.435 124 E N -0.245 119.951 120.200 -0.006 0.000 2.209 124 E HA -0.253 4.097 4.350 0.001 0.000 0.196 124 E C 1.111 177.785 176.600 0.123 0.000 0.993 124 E CA 1.521 57.952 56.400 0.052 0.000 0.819 124 E CB -0.489 29.240 29.700 0.048 0.000 0.745 124 E HN 0.504 nan 8.360 nan 0.000 0.477 125 N N 0.170 119.006 118.700 0.226 0.000 2.422 125 N HA 0.024 4.764 4.740 0.001 0.000 0.181 125 N C -0.129 175.608 175.510 0.378 0.000 1.080 125 N CA 0.293 53.515 53.050 0.287 0.000 0.893 125 N CB 0.001 38.660 38.487 0.287 0.000 0.973 125 N HN 0.386 nan 8.380 nan 0.000 0.456 126 H N 0.567 119.723 119.070 0.144 0.000 2.525 126 H HA 0.193 4.750 4.556 0.001 0.000 0.339 126 H C 0.096 175.541 175.328 0.195 0.000 1.109 126 H CA -0.425 55.733 56.048 0.183 0.000 1.352 126 H CB 1.295 31.133 29.762 0.127 0.000 1.461 126 H HN 0.132 nan 8.280 nan 0.000 0.533 127 E N 1.145 121.583 120.200 0.397 0.000 2.405 127 E HA 0.155 4.506 4.350 0.001 0.000 0.253 127 E C 0.734 177.542 176.600 0.347 0.000 1.257 127 E CA -0.687 55.926 56.400 0.355 0.000 0.960 127 E CB 0.669 30.673 29.700 0.508 0.000 1.077 127 E HN 0.661 nan 8.360 nan 0.000 0.512 128 G N 0.005 109.023 108.800 0.363 0.000 2.611 128 G HA2 0.239 4.200 3.960 0.001 0.000 0.273 128 G HA3 0.239 4.200 3.960 0.001 0.000 0.273 128 G C -0.864 174.301 174.900 0.442 0.000 1.305 128 G CA -0.508 44.830 45.100 0.396 0.000 1.010 128 G HN 0.239 nan 8.290 nan 0.000 0.509 129 L N -0.484 120.953 121.223 0.357 0.000 2.264 129 L HA 0.395 4.736 4.340 0.001 0.000 0.289 129 L C 0.279 177.124 176.870 -0.042 0.000 1.044 129 L CA -0.319 54.616 54.840 0.157 0.000 0.807 129 L CB 1.512 43.709 42.059 0.230 0.000 1.192 129 L HN 0.576 nan 8.230 nan 0.000 0.425 130 Q N 4.085 123.581 119.800 -0.506 0.000 2.340 130 Q HA 0.486 4.827 4.340 0.001 0.000 0.259 130 Q C -1.622 174.052 176.000 -0.543 0.000 0.964 130 Q CA -0.691 54.496 55.803 -1.026 0.000 0.900 130 Q CB 1.447 29.146 28.738 -1.731 0.000 1.228 130 Q HN 0.555 nan 8.270 nan 0.000 0.449 131 V N 6.292 125.969 119.914 -0.396 0.000 2.383 131 V HA 0.366 4.487 4.120 0.001 0.000 0.275 131 V C -0.198 175.780 176.094 -0.194 0.000 1.036 131 V CA -0.489 61.724 62.300 -0.145 0.000 0.889 131 V CB 1.125 32.998 31.823 0.082 0.000 0.985 131 V HN 0.749 nan 8.190 nan 0.000 0.459 132 L N 5.084 126.217 121.223 -0.149 0.000 2.333 132 L HA 0.531 4.871 4.340 0.001 0.000 0.280 132 L C -0.266 176.415 176.870 -0.314 0.000 1.004 132 L CA -0.496 54.154 54.840 -0.317 0.000 0.820 132 L CB 1.640 43.407 42.059 -0.485 0.000 1.247 132 L HN 0.676 nan 8.230 nan 0.000 0.416 133 H N 3.721 122.399 119.070 -0.653 0.000 2.638 133 H HA 0.353 4.909 4.556 0.001 0.000 0.303 133 H C -1.075 173.899 175.328 -0.590 0.000 1.034 133 H CA -0.557 54.916 56.048 -0.959 0.000 1.225 133 H CB 0.791 29.714 29.762 -1.399 0.000 1.394 133 H HN 0.464 nan 8.280 nan 0.000 0.477 140 Y N 3.063 123.362 120.300 -0.003 0.000 2.436 140 Y HA 0.224 4.775 4.550 0.001 0.000 0.343 140 Y C -0.475 175.417 175.900 -0.014 0.000 1.008 140 Y CA 0.220 58.317 58.100 -0.004 0.000 1.241 140 Y CB 0.905 39.357 38.460 -0.014 0.000 1.153 140 Y HN 0.563 nan 8.280 nan 0.000 0.521 141 E N 9.380 129.391 120.200 -0.315 0.000 3.352 141 E HA 0.266 4.617 4.350 0.001 0.000 0.254 141 E C -2.825 173.580 176.600 -0.324 0.000 1.229 141 E CA -2.182 54.035 56.400 -0.304 0.000 0.949 141 E CB 0.633 30.241 29.700 -0.153 0.000 1.373 141 E HN 0.450 nan 8.360 nan 0.000 0.392 142 P HA 0.056 nan 4.420 nan 0.000 0.269 142 P C -0.826 176.236 177.300 -0.396 0.000 1.209 142 P CA 0.344 63.153 63.100 -0.485 0.000 0.776 142 P CB 0.778 32.124 31.700 -0.588 0.000 0.876 143 H N -0.110 118.567 119.070 -0.656 0.000 2.960 143 H HA 0.400 4.957 4.556 0.001 0.000 0.323 143 H C -1.388 173.488 175.328 -0.754 0.000 1.326 143 H CA -0.856 54.790 56.048 -0.672 0.000 1.124 143 H CB 0.236 29.756 29.762 -0.404 0.000 1.853 143 H HN 0.333 nan 8.280 nan 0.000 0.536 144 Y N -0.103 119.956 120.300 -0.402 0.000 2.387 144 Y HA 0.197 4.748 4.550 0.001 0.000 0.336 144 Y C 0.603 176.321 175.900 -0.303 0.000 1.067 144 Y CA -0.740 57.038 58.100 -0.537 0.000 1.114 144 Y CB 1.400 39.116 38.460 -1.239 0.000 1.208 144 Y HN 0.561 nan 8.280 nan 0.000 0.458 145 D N 0.551 120.966 120.400 0.024 0.000 2.333 145 D HA -0.040 4.601 4.640 0.001 0.000 0.208 145 D C -0.051 176.050 176.300 -0.331 0.000 0.984 145 D CA 0.569 54.507 54.000 -0.103 0.000 0.873 145 D CB -0.009 40.789 40.800 -0.003 0.000 0.935 145 D HN 0.494 nan 8.370 nan 0.000 0.521 146 Y N -0.613 119.619 120.300 -0.112 0.000 2.314 146 Y HA 0.395 4.946 4.550 0.001 0.000 0.334 146 Y C 0.011 175.845 175.900 -0.109 0.000 1.266 146 Y CA -1.404 56.578 58.100 -0.197 0.000 1.391 146 Y CB -0.070 38.359 38.460 -0.051 0.000 1.306 146 Y HN -0.339 nan 8.280 nan 0.000 0.558 147 F N 3.176 123.319 119.950 0.323 0.000 2.443 147 F HA 0.304 4.832 4.527 0.001 0.000 0.353 147 F C 0.721 176.748 175.800 0.379 0.000 1.101 147 F CA -0.129 58.003 58.000 0.221 0.000 1.226 147 F CB 0.260 39.320 39.000 0.099 0.000 1.140 147 F HN 0.694 nan 8.300 nan 0.000 0.557 148 H N -0.134 119.133 119.070 0.328 0.000 2.918 148 H HA 0.439 4.996 4.556 0.001 0.000 0.303 148 H C -1.792 173.637 175.328 0.167 0.000 1.380 148 H CA -1.148 55.055 56.048 0.258 0.000 1.134 148 H CB 1.015 30.959 29.762 0.303 0.000 1.842 148 H HN 0.485 nan 8.280 nan 0.000 0.533 149 D N 0.754 121.291 120.400 0.228 0.000 2.442 149 D HA 0.311 4.951 4.640 0.001 0.000 0.254 149 D C -1.625 174.786 176.300 0.186 0.000 1.069 149 D CA -1.301 52.774 54.000 0.124 0.000 1.017 149 D CB 0.410 41.266 40.800 0.093 0.000 1.172 149 D HN 0.401 nan 8.370 nan 0.000 0.561 156 E N 0.533 120.554 120.200 -0.299 0.000 2.423 156 E HA 0.320 4.670 4.350 0.001 0.000 0.269 156 E C -0.627 175.799 176.600 -0.290 0.000 0.948 156 E CA -0.735 55.433 56.400 -0.386 0.000 0.802 156 E CB 1.345 30.650 29.700 -0.658 0.000 1.339 156 E HN 0.524 nan 8.360 nan 0.000 0.445 157 H N -0.443 118.556 119.070 -0.118 0.000 2.848 157 H HA 0.336 4.892 4.556 0.001 0.000 0.317 157 H C 1.189 176.424 175.328 -0.154 0.000 1.046 157 H CA 1.562 57.546 56.048 -0.107 0.000 1.470 157 H CB 0.537 30.227 29.762 -0.119 0.000 1.483 157 H HN 0.816 nan 8.280 nan 0.000 0.548 158 G N 2.277 111.079 108.800 0.004 0.000 2.179 158 G HA2 -0.191 3.770 3.960 0.001 0.000 0.260 158 G HA3 -0.191 3.770 3.960 0.001 0.000 0.260 158 G C 0.928 175.975 174.900 0.244 0.000 0.977 158 G CA 0.335 45.451 45.100 0.028 0.000 0.641 158 G HN 1.319 nan 8.290 nan 0.000 0.533 159 G N -0.506 108.412 108.800 0.197 0.000 2.574 159 G HA2 -0.158 3.803 3.960 0.001 0.000 0.282 159 G HA3 -0.158 3.803 3.960 0.001 0.000 0.282 159 G C 0.206 175.376 174.900 0.451 0.000 1.257 159 G CA 0.673 45.905 45.100 0.220 0.000 0.956 159 G HN 1.104 nan 8.290 nan 0.000 0.560 160 Q N 0.793 120.794 119.800 0.336 0.000 2.524 160 Q HA 0.240 4.580 4.340 0.001 0.000 0.246 160 Q C 0.938 176.999 176.000 0.101 0.000 1.063 160 Q CA 0.247 56.249 55.803 0.331 0.000 0.945 160 Q CB 0.337 29.191 28.738 0.193 0.000 1.292 160 Q HN 0.549 nan 8.270 nan 0.000 0.518 161 R N 0.602 120.999 120.500 -0.171 0.000 2.297 161 R HA 0.209 4.549 4.340 0.001 0.000 0.308 161 R C 0.644 176.864 176.300 -0.134 0.000 1.029 161 R CA -0.233 55.627 56.100 -0.399 0.000 0.929 161 R CB 1.088 31.020 30.300 -0.613 0.000 1.046 161 R HN 0.407 nan 8.270 nan 0.000 0.461 162 V N 3.106 122.962 119.914 -0.097 0.000 3.151 162 V HA 0.171 4.292 4.120 0.001 0.000 0.241 162 V C -0.176 175.876 176.094 -0.069 0.000 1.173 162 V CA 0.625 62.928 62.300 0.006 0.000 1.154 162 V CB 1.196 33.065 31.823 0.077 0.000 0.898 162 V HN 0.388 nan 8.190 nan 0.000 0.473 163 V N 0.758 120.541 119.914 -0.218 0.000 2.709 163 V HA 0.576 4.696 4.120 0.001 0.000 0.308 163 V C -0.510 175.348 176.094 -0.393 0.000 1.062 163 V CA -0.303 61.729 62.300 -0.446 0.000 0.901 163 V CB 1.903 33.399 31.823 -0.546 0.000 1.003 163 V HN 0.360 nan 8.190 nan 0.000 0.425 164 T N 5.316 119.493 114.554 -0.628 0.000 2.824 164 T HA 0.596 4.946 4.350 0.001 0.000 0.282 164 T C -0.542 173.749 174.700 -0.681 0.000 0.993 164 T CA -0.288 61.463 62.100 -0.582 0.000 0.967 164 T CB 1.427 69.834 68.868 -0.767 0.000 0.960 164 T HN 0.603 nan 8.240 nan 0.000 0.441 165 M N 4.322 123.641 119.600 -0.468 0.000 2.114 165 M HA 0.516 4.996 4.480 0.001 0.000 0.332 165 M C -1.786 174.284 176.300 -0.383 0.000 1.014 165 M CA -0.840 54.198 55.300 -0.436 0.000 0.956 165 M CB 0.480 32.822 32.600 -0.429 0.000 1.551 165 M HN 0.280 nan 8.290 nan 0.000 0.427 166 L N 6.404 127.410 121.223 -0.361 0.000 2.277 166 L HA 0.512 4.852 4.340 0.001 0.000 0.284 166 L C -0.924 175.604 176.870 -0.569 0.000 1.028 166 L CA 0.158 54.779 54.840 -0.365 0.000 0.835 166 L CB 1.041 42.955 42.059 -0.241 0.000 1.215 166 L HN 0.798 nan 8.230 nan 0.000 0.425 167 M N 4.303 123.658 119.600 -0.409 0.000 2.080 167 M HA 0.352 4.833 4.480 0.001 0.000 0.350 167 M C -1.045 175.116 176.300 -0.231 0.000 1.173 167 M CA -0.484 54.626 55.300 -0.317 0.000 1.052 167 M CB 0.746 33.291 32.600 -0.091 0.000 1.577 167 M HN 0.232 nan 8.290 nan 0.000 0.455 168 Y N 3.767 124.119 120.300 0.086 0.000 2.480 168 Y HA 0.132 4.683 4.550 0.001 0.000 0.341 168 Y C 0.875 176.843 175.900 0.114 0.000 1.031 168 Y CA -0.252 57.910 58.100 0.103 0.000 1.295 168 Y CB 0.054 38.561 38.460 0.078 0.000 1.162 168 Y HN 0.657 nan 8.280 nan 0.000 0.523 169 L N 2.293 123.686 121.223 0.283 0.000 2.567 169 L HA 0.136 4.477 4.340 0.001 0.000 0.225 169 L C 0.398 177.363 176.870 0.159 0.000 1.119 169 L CA 0.316 55.273 54.840 0.196 0.000 0.871 169 L CB -0.031 42.154 42.059 0.210 0.000 1.036 169 L HN 0.726 nan 8.230 nan 0.000 0.459 170 T N -4.580 110.102 114.554 0.213 0.000 2.923 170 T HA 0.318 4.668 4.350 0.001 0.000 0.311 170 T C -0.293 174.484 174.700 0.129 0.000 1.183 170 T CA -0.557 61.638 62.100 0.159 0.000 1.020 170 T CB 2.106 71.104 68.868 0.217 0.000 1.165 170 T HN -0.262 nan 8.240 nan 0.000 0.482 171 T N 2.168 116.768 114.554 0.076 0.000 2.780 171 T HA 0.509 4.860 4.350 0.001 0.000 0.294 171 T C -0.134 174.575 174.700 0.015 0.000 0.949 171 T CA -0.369 61.747 62.100 0.027 0.000 1.074 171 T CB 0.608 69.484 68.868 0.014 0.000 0.910 171 T HN 0.604 nan 8.240 nan 0.000 0.501 172 V N 4.317 124.214 119.914 -0.028 0.000 2.347 172 V HA 0.217 4.338 4.120 0.001 0.000 0.280 172 V C 1.453 177.517 176.094 -0.051 0.000 1.021 172 V CA -0.479 61.803 62.300 -0.031 0.000 0.847 172 V CB 1.331 33.122 31.823 -0.054 0.000 0.990 172 V HN 0.976 nan 8.190 nan 0.000 0.444 173 E N 3.772 123.953 120.200 -0.032 0.000 2.072 173 E HA -0.097 4.254 4.350 0.001 0.000 0.191 173 E C 0.607 177.173 176.600 -0.057 0.000 0.985 173 E CA 1.031 57.405 56.400 -0.043 0.000 0.801 173 E CB 0.456 30.140 29.700 -0.027 0.000 0.750 173 E HN 0.770 nan 8.360 nan 0.000 0.452 174 E N -1.426 118.748 120.200 -0.043 0.000 2.290 174 E HA 0.426 4.776 4.350 0.001 0.000 0.274 174 E C -0.554 176.026 176.600 -0.033 0.000 0.889 174 E CA 0.046 56.420 56.400 -0.042 0.000 0.760 174 E CB 1.668 31.349 29.700 -0.032 0.000 1.206 174 E HN 0.359 nan 8.360 nan 0.000 0.419 175 G N 2.001 110.784 108.800 -0.028 0.000 2.642 175 G HA2 -0.024 3.937 3.960 0.001 0.000 0.231 175 G HA3 -0.024 3.937 3.960 0.001 0.000 0.231 175 G C 0.762 175.637 174.900 -0.041 0.000 1.338 175 G CA 0.027 45.116 45.100 -0.018 0.000 0.883 175 G HN 1.640 nan 8.290 nan 0.000 0.570 176 G N -1.420 107.349 108.800 -0.052 0.000 2.184 176 G HA2 -0.113 3.848 3.960 0.001 0.000 0.264 176 G HA3 -0.113 3.848 3.960 0.001 0.000 0.264 176 G C 0.302 175.136 174.900 -0.110 0.000 0.975 176 G CA 1.630 46.662 45.100 -0.112 0.000 0.642 176 G HN 1.538 nan 8.290 nan 0.000 0.536 177 E N 0.996 121.174 120.200 -0.036 0.000 2.415 177 E HA 0.426 4.776 4.350 0.001 0.000 0.262 177 E C 0.666 177.276 176.600 0.017 0.000 1.038 177 E CA 0.635 57.032 56.400 -0.005 0.000 0.921 177 E CB 0.407 30.171 29.700 0.106 0.000 0.950 177 E HN 0.137 nan 8.360 nan 0.000 0.438 178 T N 1.835 116.418 114.554 0.048 0.000 2.814 178 T HA 0.264 4.615 4.350 0.001 0.000 0.297 178 T C -0.644 174.088 174.700 0.052 0.000 0.956 178 T CA -0.414 61.753 62.100 0.112 0.000 1.123 178 T CB 0.588 69.584 68.868 0.214 0.000 0.902 178 T HN 0.197 nan 8.240 nan 0.000 0.528 179 V N 5.910 125.856 119.914 0.053 0.000 2.555 179 V HA 0.623 4.743 4.120 0.001 0.000 0.302 179 V C -1.326 174.752 176.094 -0.025 0.000 1.038 179 V CA -0.925 61.379 62.300 0.007 0.000 0.887 179 V CB 1.411 33.269 31.823 0.058 0.000 0.991 179 V HN 0.731 nan 8.190 nan 0.000 0.434 180 L N 8.788 129.959 121.223 -0.087 0.000 2.356 180 L HA 0.523 4.864 4.340 0.001 0.000 0.264 180 L C -1.921 174.899 176.870 -0.083 0.000 1.029 180 L CA -1.129 53.642 54.840 -0.114 0.000 0.897 180 L CB 1.612 43.564 42.059 -0.179 0.000 1.256 180 L HN 0.452 nan 8.230 nan 0.000 0.444 181 P HA 0.044 nan 4.420 nan 0.000 0.227 181 P C 0.555 177.840 177.300 -0.024 0.000 1.161 181 P CA 0.729 63.816 63.100 -0.022 0.000 0.788 181 P CB 0.335 32.051 31.700 0.027 0.000 0.822 182 N N -0.499 118.189 118.700 -0.019 0.000 2.313 182 N HA 0.195 4.936 4.740 0.001 0.000 0.207 182 N C 0.334 175.842 175.510 -0.003 0.000 1.141 182 N CA -0.119 52.935 53.050 0.006 0.000 0.830 182 N CB -0.382 38.135 38.487 0.049 0.000 1.008 182 N HN 0.064 nan 8.380 nan 0.000 0.481 183 A N 0.007 122.808 122.820 -0.032 0.000 2.304 183 A HA 0.210 4.531 4.320 0.001 0.000 0.271 183 A C 1.289 178.854 177.584 -0.031 0.000 1.091 183 A CA -0.384 51.627 52.037 -0.043 0.000 0.812 183 A CB 0.774 19.721 19.000 -0.088 0.000 1.056 183 A HN 0.239 nan 8.150 nan 0.000 0.489 184 E N -0.541 119.648 120.200 -0.018 0.000 2.077 184 E HA -0.165 4.185 4.350 0.001 0.000 0.193 184 E C 0.633 177.223 176.600 -0.017 0.000 0.989 184 E CA 1.275 57.675 56.400 -0.000 0.000 0.800 184 E CB 0.150 29.869 29.700 0.033 0.000 0.746 184 E HN 0.652 nan 8.360 nan 0.000 0.452 185 Q N 0.290 120.065 119.800 -0.042 0.000 2.323 185 Q HA 0.218 4.559 4.340 0.001 0.000 0.271 185 Q C -1.569 174.368 176.000 -0.106 0.000 1.048 185 Q CA -0.638 55.131 55.803 -0.058 0.000 0.792 185 Q CB 1.497 30.212 28.738 -0.039 0.000 1.280 185 Q HN -0.164 nan 8.270 nan 0.000 0.441 186 K N 1.879 122.210 120.400 -0.115 0.000 2.118 186 K HA 0.356 4.677 4.320 0.001 0.000 0.267 186 K C -0.102 176.361 176.600 -0.227 0.000 0.991 186 K CA -0.709 55.473 56.287 -0.176 0.000 0.916 186 K CB 1.431 33.846 32.500 -0.143 0.000 1.041 186 K HN 0.533 nan 8.250 nan 0.000 0.455 187 V N -0.370 119.306 119.914 -0.397 0.000 2.715 187 V HA 0.294 4.415 4.120 0.001 0.000 0.299 187 V C 0.082 175.952 176.094 -0.374 0.000 1.054 187 V CA -0.188 61.782 62.300 -0.549 0.000 1.077 187 V CB 0.713 31.676 31.823 -1.433 0.000 0.972 187 V HN 0.948 nan 8.190 nan 0.000 0.484 188 T N 0.781 115.248 114.554 -0.146 0.000 2.887 188 T HA 0.915 5.266 4.350 0.001 0.000 0.292 188 T C 0.403 175.256 174.700 0.256 0.000 1.087 188 T CA -0.068 62.054 62.100 0.036 0.000 1.009 188 T CB 1.183 70.065 68.868 0.023 0.000 1.203 188 T HN 2.498 nan 8.240 nan 0.000 0.518 189 G N 1.023 109.945 108.800 0.204 0.000 2.660 189 G HA2 0.010 3.971 3.960 0.001 0.000 0.215 189 G HA3 0.010 3.971 3.960 0.001 0.000 0.215 189 G C -1.385 173.642 174.900 0.213 0.000 1.345 189 G CA -0.250 44.960 45.100 0.183 0.000 0.877 189 G HN 0.975 nan 8.290 nan 0.000 0.549 190 D N 0.459 120.901 120.400 0.069 0.000 2.348 190 D HA 0.541 5.182 4.640 0.001 0.000 0.249 190 D C 1.427 177.598 176.300 -0.215 0.000 1.110 190 D CA 1.291 55.275 54.000 -0.028 0.000 0.967 190 D CB 0.700 41.472 40.800 -0.045 0.000 1.139 190 D HN 1.995 nan 8.370 nan 0.000 0.466 191 G N -0.520 108.150 108.800 -0.217 0.000 2.225 191 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 191 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 191 G C -0.364 174.308 174.900 -0.380 0.000 0.988 191 G CA -0.168 44.711 45.100 -0.368 0.000 0.625 191 G HN 0.445 nan 8.290 nan 0.000 0.527 192 W N 2.539 123.815 121.300 -0.040 0.000 2.335 192 W HA 0.616 5.276 4.660 0.001 0.000 0.307 192 W C 1.137 177.627 176.519 -0.049 0.000 1.117 192 W CA -0.463 56.854 57.345 -0.047 0.000 1.228 192 W CB 1.161 30.595 29.460 -0.044 0.000 1.240 192 W HN 0.435 nan 8.180 nan 0.000 0.468 193 S N 1.236 117.056 115.700 0.199 0.000 2.580 193 S HA -0.023 4.448 4.470 0.001 0.000 0.261 193 S C 1.065 175.701 174.600 0.061 0.000 1.366 193 S CA -0.123 58.128 58.200 0.087 0.000 0.996 193 S CB 1.112 64.339 63.200 0.045 0.000 0.902 193 S HN 0.627 nan 8.310 nan 0.000 0.566 194 E N -0.273 119.929 120.200 0.003 0.000 2.072 194 E HA -0.108 4.243 4.350 0.001 0.000 0.190 194 E C 2.261 178.811 176.600 -0.083 0.000 0.982 194 E CA 1.178 57.558 56.400 -0.032 0.000 0.803 194 E CB -0.461 29.212 29.700 -0.045 0.000 0.755 194 E HN 0.816 nan 8.360 nan 0.000 0.453 195 c N 0.824 119.358 118.600 -0.109 0.000 2.429 195 c HA -0.033 4.538 4.570 0.001 0.000 0.277 195 c C 2.852 176.845 174.090 -0.161 0.000 1.262 195 c CA 1.346 57.552 56.329 -0.205 0.000 1.733 195 c CB -0.881 41.498 42.510 -0.219 0.000 2.010 195 c HN 0.428 nan 8.230 nan 0.000 0.483 196 A N 0.110 122.885 122.820 -0.076 0.000 1.968 196 A HA -0.073 4.248 4.320 0.001 0.000 0.217 196 A C 2.139 179.612 177.584 -0.186 0.000 1.169 196 A CA 1.395 53.380 52.037 -0.087 0.000 0.638 196 A CB -0.577 18.442 19.000 0.032 0.000 0.812 196 A HN 0.768 nan 8.150 nan 0.000 0.446 197 K N -0.328 119.985 120.400 -0.145 0.000 2.574 197 K HA 0.000 4.321 4.320 0.001 0.000 0.193 197 K C 1.598 178.110 176.600 -0.146 0.000 1.035 197 K CA 0.368 56.554 56.287 -0.168 0.000 0.982 197 K CB -0.077 32.369 32.500 -0.090 0.000 0.795 197 K HN 0.389 nan 8.250 nan 0.000 0.491 198 R N 0.083 120.500 120.500 -0.139 0.000 2.276 198 R HA 0.017 4.357 4.340 0.001 0.000 0.203 198 R C 0.823 177.067 176.300 -0.094 0.000 1.017 198 R CA 0.449 56.485 56.100 -0.107 0.000 1.010 198 R CB 0.376 30.607 30.300 -0.115 0.000 0.900 198 R HN 0.174 nan 8.270 nan 0.000 0.469 199 G N -0.376 108.340 108.800 -0.140 0.000 2.548 199 G HA2 0.271 4.231 3.960 0.001 0.000 0.301 199 G HA3 0.271 4.231 3.960 0.001 0.000 0.301 199 G C -1.818 172.940 174.900 -0.237 0.000 1.349 199 G CA -0.999 44.013 45.100 -0.147 0.000 0.792 199 G HN 0.016 nan 8.290 nan 0.000 0.481 200 L N 0.705 121.799 121.223 -0.214 0.000 2.525 200 L HA 0.555 4.896 4.340 0.001 0.000 0.278 200 L C 0.502 177.199 176.870 -0.288 0.000 1.218 200 L CA 0.890 55.571 54.840 -0.265 0.000 0.878 200 L CB 0.243 42.183 42.059 -0.199 0.000 1.127 200 L HN 1.330 nan 8.230 nan 0.000 0.492 201 A N 4.406 126.979 122.820 -0.412 0.000 2.556 201 A HA 0.849 5.170 4.320 0.001 0.000 0.294 201 A C -1.503 175.997 177.584 -0.139 0.000 1.091 201 A CA -0.557 51.289 52.037 -0.318 0.000 0.704 201 A CB 1.789 20.537 19.000 -0.421 0.000 1.300 201 A HN 0.586 nan 8.150 nan 0.000 0.406 202 V N 1.646 121.601 119.914 0.068 0.000 2.709 202 V HA 0.412 4.533 4.120 0.001 0.000 0.308 202 V C -0.644 175.500 176.094 0.083 0.000 1.062 202 V CA -1.048 61.348 62.300 0.160 0.000 0.901 202 V CB 2.033 33.941 31.823 0.142 0.000 1.003 202 V HN 0.830 nan 8.190 nan 0.000 0.425 203 K N 3.831 124.252 120.400 0.035 0.000 2.234 203 K HA 0.392 4.712 4.320 0.001 0.000 0.282 203 K C -2.690 173.624 176.600 -0.477 0.000 1.039 203 K CA -1.848 54.348 56.287 -0.151 0.000 0.928 203 K CB 1.429 33.840 32.500 -0.150 0.000 1.039 203 K HN 0.343 nan 8.250 nan 0.000 0.470 204 P HA 0.198 nan 4.420 nan 0.000 0.270 204 P C -0.528 176.601 177.300 -0.286 0.000 1.242 204 P CA 0.205 62.859 63.100 -0.744 0.000 0.768 204 P CB 0.220 31.681 31.700 -0.398 0.000 0.820 205 I N 2.916 123.383 120.570 -0.173 0.000 2.439 205 I HA 0.270 4.440 4.170 0.001 0.000 0.285 205 I C 0.603 176.800 176.117 0.134 0.000 1.021 205 I CA -1.222 60.083 61.300 0.007 0.000 1.091 205 I CB 1.873 39.882 38.000 0.014 0.000 1.242 205 I HN 0.171 nan 8.210 nan 0.000 0.439 206 K N 4.689 125.158 120.400 0.115 0.000 2.504 206 K HA 0.126 4.447 4.320 0.001 0.000 0.278 206 K C 1.157 177.846 176.600 0.148 0.000 1.025 206 K CA 1.561 57.931 56.287 0.139 0.000 1.093 206 K CB 0.199 32.752 32.500 0.089 0.000 0.873 206 K HN 0.927 nan 8.250 nan 0.000 0.483 207 G N 3.110 112.011 108.800 0.169 0.000 2.241 207 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 207 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 207 G C -0.365 174.662 174.900 0.211 0.000 0.998 207 G CA 0.210 45.407 45.100 0.161 0.000 0.621 207 G HN 0.714 nan 8.290 nan 0.000 0.519 208 D N 1.219 121.770 120.400 0.251 0.000 2.372 208 D HA 0.626 5.267 4.640 0.001 0.000 0.243 208 D C 0.472 176.892 176.300 0.200 0.000 1.121 208 D CA 1.145 55.314 54.000 0.282 0.000 0.898 208 D CB 1.419 42.420 40.800 0.334 0.000 1.202 208 D HN 0.968 nan 8.370 nan 0.000 0.428 209 A N 1.651 124.512 122.820 0.070 0.000 2.381 209 A HA 0.465 4.786 4.320 0.001 0.000 0.299 209 A C -1.185 176.311 177.584 -0.147 0.000 1.049 209 A CA -0.732 51.184 52.037 -0.202 0.000 0.715 209 A CB 1.051 19.800 19.000 -0.418 0.000 1.222 209 A HN 0.406 nan 8.150 nan 0.000 0.428 210 L N 3.068 124.183 121.223 -0.179 0.000 2.290 210 L HA 0.619 4.960 4.340 0.001 0.000 0.284 210 L C -0.078 176.728 176.870 -0.105 0.000 1.078 210 L CA 0.017 54.849 54.840 -0.012 0.000 0.815 210 L CB 0.729 42.872 42.059 0.141 0.000 1.162 210 L HN 0.768 nan 8.230 nan 0.000 0.435 211 M N 6.978 126.550 119.600 -0.045 0.000 2.167 211 M HA 0.505 4.986 4.480 0.001 0.000 0.333 211 M C -1.690 174.646 176.300 0.061 0.000 1.030 211 M CA -0.621 54.599 55.300 -0.134 0.000 0.963 211 M CB 0.859 33.381 32.600 -0.131 0.000 1.589 211 M HN 0.651 nan 8.290 nan 0.000 0.431 212 F N 2.615 122.489 119.950 -0.128 0.000 2.613 212 F HA 0.615 5.142 4.527 0.001 0.000 0.310 212 F C -2.304 173.398 175.800 -0.163 0.000 1.085 212 F CA -1.196 56.771 58.000 -0.055 0.000 0.945 212 F CB 0.890 39.854 39.000 -0.060 0.000 1.298 212 F HN 0.396 nan 8.300 nan 0.000 0.455 213 Y N 0.978 121.432 120.300 0.256 0.000 2.320 213 Y HA 0.405 4.955 4.550 0.001 0.000 0.334 213 Y C 1.135 177.186 175.900 0.252 0.000 1.055 213 Y CA 0.004 58.207 58.100 0.171 0.000 1.143 213 Y CB 2.041 40.609 38.460 0.179 0.000 1.193 213 Y HN 0.819 nan 8.280 nan 0.000 0.477 214 S N 2.650 118.530 115.700 0.300 0.000 2.503 214 S HA 0.266 4.737 4.470 0.001 0.000 0.217 214 S C 0.069 174.803 174.600 0.223 0.000 0.999 214 S CA 0.101 58.499 58.200 0.330 0.000 0.914 214 S CB 0.078 63.442 63.200 0.275 0.000 0.782 214 S HN 0.399 nan 8.310 nan 0.000 0.520 215 L N 1.428 122.763 121.223 0.187 0.000 2.354 215 L HA 0.492 4.832 4.340 0.001 0.000 0.269 215 L C -0.137 176.794 176.870 0.103 0.000 1.005 215 L CA -0.952 53.932 54.840 0.073 0.000 0.819 215 L CB 1.624 43.717 42.059 0.056 0.000 1.311 215 L HN -0.151 nan 8.230 nan 0.000 0.423 216 K N 1.677 122.091 120.400 0.023 0.000 2.187 216 K HA 0.119 4.440 4.320 0.001 0.000 0.247 216 K C -1.614 174.983 176.600 -0.005 0.000 1.019 216 K CA -1.256 55.036 56.287 0.009 0.000 0.893 216 K CB 0.515 33.006 32.500 -0.016 0.000 1.025 216 K HN 0.277 nan 8.250 nan 0.000 0.500 217 P HA -0.167 nan 4.420 nan 0.000 0.221 217 P C 0.179 177.471 177.300 -0.013 0.000 1.145 217 P CA 1.261 64.339 63.100 -0.036 0.000 0.795 217 P CB 0.087 31.757 31.700 -0.051 0.000 0.775 218 D N -2.047 118.344 120.400 -0.015 0.000 2.328 218 D HA 0.099 4.740 4.640 0.001 0.000 0.221 218 D C 1.399 177.694 176.300 -0.008 0.000 1.072 218 D CA 0.395 54.388 54.000 -0.012 0.000 0.850 218 D CB -0.852 39.936 40.800 -0.019 0.000 0.922 218 D HN 0.174 nan 8.370 nan 0.000 0.516 219 G N 0.339 109.137 108.800 -0.003 0.000 2.176 219 G HA2 -0.300 3.661 3.960 0.001 0.000 0.253 219 G HA3 -0.300 3.661 3.960 0.001 0.000 0.253 219 G C 0.428 175.308 174.900 -0.033 0.000 0.979 219 G CA 0.476 45.576 45.100 0.001 0.000 0.641 219 G HN 0.858 nan 8.290 nan 0.000 0.530 220 S N 0.331 115.997 115.700 -0.056 0.000 2.585 220 S HA 0.497 4.968 4.470 0.001 0.000 0.273 220 S C 0.353 174.839 174.600 -0.191 0.000 1.339 220 S CA -0.358 57.776 58.200 -0.109 0.000 1.028 220 S CB 1.084 64.228 63.200 -0.093 0.000 0.906 220 S HN 0.324 nan 8.310 nan 0.000 0.528 221 N N 2.018 120.511 118.700 -0.344 0.000 2.492 221 N HA 0.155 4.896 4.740 0.001 0.000 0.262 221 N C -0.934 174.284 175.510 -0.486 0.000 1.202 221 N CA 0.077 52.695 53.050 -0.721 0.000 0.926 221 N CB 0.471 38.200 38.487 -1.263 0.000 1.078 221 N HN 0.737 nan 8.380 nan 0.000 0.454 222 D N 2.345 122.545 120.400 -0.334 0.000 2.473 222 D HA 0.310 4.950 4.640 0.001 0.000 0.226 222 D C -1.937 174.386 176.300 0.038 0.000 1.089 222 D CA -2.215 51.741 54.000 -0.074 0.000 0.883 222 D CB 1.133 41.965 40.800 0.053 0.000 1.029 222 D HN 0.187 nan 8.370 nan 0.000 0.517 223 P HA -0.012 nan 4.420 nan 0.000 0.228 223 P C 0.847 178.254 177.300 0.178 0.000 1.151 223 P CA 0.506 63.577 63.100 -0.048 0.000 0.770 223 P CB 0.254 31.905 31.700 -0.081 0.000 0.786 224 A N 0.071 122.960 122.820 0.115 0.000 2.216 224 A HA -0.072 4.249 4.320 0.001 0.000 0.214 224 A C 1.995 179.641 177.584 0.103 0.000 1.160 224 A CA 1.433 53.529 52.037 0.099 0.000 0.725 224 A CB -1.153 17.888 19.000 0.069 0.000 0.784 224 A HN 0.321 nan 8.150 nan 0.000 0.472 225 S N -0.947 114.863 115.700 0.185 0.000 2.605 225 S HA 0.242 4.713 4.470 0.001 0.000 0.217 225 S C 0.411 175.108 174.600 0.161 0.000 0.958 225 S CA -0.437 57.861 58.200 0.162 0.000 0.919 225 S CB -0.686 62.708 63.200 0.324 0.000 0.780 225 S HN 0.345 nan 8.310 nan 0.000 0.507 226 L N 4.826 126.160 121.223 0.186 0.000 2.615 226 L HA 0.149 4.490 4.340 0.001 0.000 0.284 226 L C 0.011 176.771 176.870 -0.182 0.000 1.237 226 L CA 1.002 55.793 54.840 -0.083 0.000 0.905 226 L CB -0.221 41.758 42.059 -0.135 0.000 1.149 226 L HN 0.580 nan 8.230 nan 0.000 0.499 227 H N 3.041 121.852 119.070 -0.432 0.000 3.038 227 H HA 0.786 5.343 4.556 0.001 0.000 0.362 227 H C -0.618 174.509 175.328 -0.336 0.000 1.167 227 H CA -0.532 55.281 56.048 -0.391 0.000 1.197 227 H CB 1.051 30.508 29.762 -0.508 0.000 1.840 227 H HN 0.704 nan 8.280 nan 0.000 0.540 228 G N -0.170 108.542 108.800 -0.147 0.000 2.921 228 G HA2 0.455 4.415 3.960 0.001 0.000 0.291 228 G HA3 0.455 4.415 3.960 0.001 0.000 0.291 228 G C -1.452 173.533 174.900 0.141 0.000 1.370 228 G CA -0.560 44.522 45.100 -0.029 0.000 0.847 228 G HN 0.665 nan 8.290 nan 0.000 0.532 229 S N -1.510 114.300 115.700 0.184 0.000 2.561 229 S HA 0.513 4.984 4.470 0.001 0.000 0.303 229 S C -0.228 174.484 174.600 0.186 0.000 1.110 229 S CA -0.626 57.680 58.200 0.177 0.000 1.034 229 S CB 0.353 63.682 63.200 0.215 0.000 1.010 229 S HN 0.780 nan 8.310 nan 0.000 0.482 230 c N 6.268 124.936 118.600 0.113 0.000 2.539 230 c HA 0.535 5.106 4.570 0.001 0.000 0.392 230 c C -1.967 172.143 174.090 0.033 0.000 1.269 230 c CA -1.133 55.241 56.329 0.075 0.000 2.250 230 c CB 0.158 42.678 42.510 0.017 0.000 2.584 230 c HN 0.694 nan 8.230 nan 0.000 0.589 231 P HA 0.068 nan 4.420 nan 0.000 0.266 231 P C -0.386 176.909 177.300 -0.009 0.000 1.195 231 P CA 0.404 63.512 63.100 0.014 0.000 0.768 231 P CB 0.114 31.821 31.700 0.012 0.000 0.838 232 T N 3.865 118.410 114.554 -0.014 0.000 2.779 232 T HA 0.164 4.514 4.350 0.001 0.000 0.296 232 T C 1.499 176.193 174.700 -0.010 0.000 0.938 232 T CA -0.113 61.974 62.100 -0.021 0.000 1.119 232 T CB 0.122 68.979 68.868 -0.018 0.000 0.891 232 T HN 0.280 nan 8.240 nan 0.000 0.526 233 L N 2.090 123.306 121.223 -0.012 0.000 2.316 233 L HA 0.360 4.701 4.340 0.001 0.000 0.207 233 L C 1.172 178.038 176.870 -0.006 0.000 1.070 233 L CA 0.571 55.406 54.840 -0.009 0.000 0.820 233 L CB 0.133 42.185 42.059 -0.012 0.000 0.992 233 L HN 0.431 nan 8.230 nan 0.000 0.466 234 K N -0.097 120.299 120.400 -0.007 0.000 2.553 234 K HA 0.489 4.810 4.320 0.001 0.000 0.250 234 K C -0.662 175.942 176.600 0.007 0.000 0.953 234 K CA 0.344 56.631 56.287 0.001 0.000 0.800 234 K CB 2.184 34.681 32.500 -0.005 0.000 1.243 234 K HN 0.143 nan 8.250 nan 0.000 0.435 235 G N 2.485 111.300 108.800 0.025 0.000 2.342 235 G HA2 -0.092 3.868 3.960 0.001 0.000 0.220 235 G HA3 -0.092 3.868 3.960 0.001 0.000 0.220 235 G C -1.748 173.198 174.900 0.077 0.000 1.243 235 G CA -0.459 44.670 45.100 0.048 0.000 1.083 235 G HN 0.585 nan 8.290 nan 0.000 0.500 236 D N -0.176 120.295 120.400 0.120 0.000 2.319 236 D HA 0.402 5.042 4.640 0.001 0.000 0.237 236 D C -0.346 176.114 176.300 0.267 0.000 1.353 236 D CA -0.416 53.703 54.000 0.198 0.000 0.992 236 D CB 0.791 41.763 40.800 0.287 0.000 1.368 236 D HN 0.558 nan 8.370 nan 0.000 0.564 237 K N 2.787 123.282 120.400 0.158 0.000 2.349 237 K HA 0.327 4.648 4.320 0.001 0.000 0.288 237 K C -1.030 175.756 176.600 0.310 0.000 1.058 237 K CA -0.241 56.131 56.287 0.142 0.000 0.953 237 K CB 0.554 32.948 32.500 -0.177 0.000 0.997 237 K HN 0.330 nan 8.250 nan 0.000 0.477 238 W N 2.290 123.750 121.300 0.266 0.000 2.702 238 W HA 0.303 4.963 4.660 0.001 0.000 0.331 238 W C -0.345 176.344 176.519 0.283 0.000 1.049 238 W CA -0.295 57.228 57.345 0.296 0.000 1.230 238 W CB 2.000 31.555 29.460 0.157 0.000 1.408 238 W HN 0.606 nan 8.180 nan 0.000 0.492 239 S N 1.558 117.569 115.700 0.518 0.000 2.618 239 S HA 0.942 5.412 4.470 0.001 0.000 0.277 239 S C -1.232 173.475 174.600 0.178 0.000 1.138 239 S CA -0.990 57.407 58.200 0.328 0.000 0.844 239 S CB 1.898 65.305 63.200 0.345 0.000 1.127 239 S HN 0.906 nan 8.310 nan 0.000 0.474 240 A N 1.475 124.327 122.820 0.055 0.000 2.359 240 A HA 0.848 5.169 4.320 0.001 0.000 0.303 240 A C -0.140 177.352 177.584 -0.154 0.000 1.066 240 A CA -0.508 51.510 52.037 -0.032 0.000 0.730 240 A CB 1.259 20.285 19.000 0.043 0.000 1.211 240 A HN 1.587 nan 8.150 nan 0.000 0.439 241 T N -0.530 113.856 114.554 -0.280 0.000 2.863 241 T HA 0.772 5.123 4.350 0.001 0.000 0.285 241 T C -0.756 173.674 174.700 -0.450 0.000 1.009 241 T CA -0.787 61.062 62.100 -0.418 0.000 0.989 241 T CB 1.763 70.281 68.868 -0.583 0.000 1.004 241 T HN 0.506 nan 8.240 nan 0.000 0.455 242 K N 1.742 121.902 120.400 -0.400 0.000 2.426 242 K HA 0.554 4.874 4.320 0.001 0.000 0.254 242 K C -1.743 174.711 176.600 -0.244 0.000 0.936 242 K CA -0.836 55.303 56.287 -0.246 0.000 0.801 242 K CB 0.957 33.390 32.500 -0.112 0.000 1.139 242 K HN 0.638 nan 8.250 nan 0.000 0.424 243 W N 5.904 127.197 121.300 -0.011 0.000 2.529 243 W HA 0.498 5.158 4.660 0.001 0.000 0.321 243 W C -0.412 176.086 176.519 -0.036 0.000 1.047 243 W CA -0.966 56.343 57.345 -0.060 0.000 1.216 243 W CB 0.707 30.190 29.460 0.037 0.000 1.357 243 W HN 0.362 nan 8.180 nan 0.000 0.489 244 I N 3.603 124.202 120.570 0.049 0.000 2.436 244 I HA 0.247 4.418 4.170 0.001 0.000 0.289 244 I C 0.464 176.565 176.117 -0.027 0.000 1.010 244 I CA -0.704 60.553 61.300 -0.072 0.000 1.098 244 I CB 1.692 39.452 38.000 -0.400 0.000 1.266 244 I HN 0.280 nan 8.210 nan 0.000 0.434 245 H N 3.925 123.029 119.070 0.057 0.000 2.523 245 H HA 0.257 4.814 4.556 0.001 0.000 0.345 245 H C 0.892 176.276 175.328 0.094 0.000 1.261 245 H CA -0.615 55.495 56.048 0.104 0.000 1.343 245 H CB 2.558 32.413 29.762 0.156 0.000 1.650 245 H HN 0.508 nan 8.280 nan 0.000 0.591 246 V N -1.806 118.246 119.914 0.229 0.000 3.306 246 V HA 0.335 4.456 4.120 0.001 0.000 0.264 246 V C 0.735 176.920 176.094 0.152 0.000 1.149 246 V CA 1.027 63.422 62.300 0.159 0.000 1.143 246 V CB -0.611 31.288 31.823 0.127 0.000 0.767 246 V HN 0.657 nan 8.190 nan 0.000 0.476 247 A N -0.321 122.608 122.820 0.182 0.000 2.564 247 A HA 0.891 5.212 4.320 0.001 0.000 0.288 247 A C -3.219 174.440 177.584 0.126 0.000 1.164 247 A CA -1.932 50.184 52.037 0.132 0.000 0.712 247 A CB 0.974 20.034 19.000 0.101 0.000 1.303 247 A HN 0.129 nan 8.150 nan 0.000 0.418 248 P HA 0.233 nan 4.420 nan 0.000 0.271 248 P C 0.891 178.220 177.300 0.048 0.000 1.216 248 P CA -0.116 63.029 63.100 0.075 0.000 0.776 248 P CB 0.318 32.053 31.700 0.058 0.000 0.881 249 I N 0.006 120.589 120.570 0.023 0.000 2.830 249 I HA 0.107 4.278 4.170 0.001 0.000 0.263 249 I C 1.102 177.229 176.117 0.017 0.000 1.230 249 I CA 0.337 61.620 61.300 -0.028 0.000 1.480 249 I CB -0.836 37.109 38.000 -0.092 0.000 1.095 249 I HN 0.198 nan 8.210 nan 0.000 0.455 250 G N 0.000 108.815 108.800 0.025 0.000 5.446 250 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 250 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 250 G CA 0.000 45.119 45.100 0.032 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925