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 3dv3_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA NXXXGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG LN 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.306 176.300 0.011 0.000 1.140 61 M CA 0.000 55.308 55.300 0.014 0.000 0.988 61 M CB 0.000 32.613 32.600 0.022 0.000 1.302 62 E N 1.563 121.766 120.200 0.005 0.000 2.313 62 E HA 0.527 4.878 4.350 0.001 0.000 0.276 62 E C -1.570 175.002 176.600 -0.046 0.000 1.031 62 E CA -0.717 55.683 56.400 0.001 0.000 0.857 62 E CB 1.021 30.723 29.700 0.004 0.000 1.040 62 E HN 0.565 nan 8.360 nan 0.000 0.408 63 L N 4.836 126.019 121.223 -0.067 0.000 2.326 63 L HA 0.344 4.685 4.340 0.001 0.000 0.278 63 L C 0.190 176.750 176.870 -0.517 0.000 1.092 63 L CA 0.096 54.843 54.840 -0.155 0.000 0.810 63 L CB 0.711 42.804 42.059 0.056 0.000 1.153 63 L HN 0.687 nan 8.230 nan 0.000 0.439 64 K N 0.552 120.666 120.400 -0.476 0.000 2.480 64 K HA 0.384 4.705 4.320 0.001 0.000 0.258 64 K C 0.062 176.520 176.600 -0.238 0.000 0.990 64 K CA -0.704 55.185 56.287 -0.664 0.000 0.857 64 K CB 1.471 33.792 32.500 -0.298 0.000 1.384 64 K HN 0.277 nan 8.250 nan 0.000 0.446 65 D N 0.809 121.163 120.400 -0.076 0.000 2.104 65 D HA -0.227 4.413 4.640 0.001 0.000 0.194 65 D C 0.916 177.354 176.300 0.230 0.000 0.994 65 D CA 1.974 56.145 54.000 0.285 0.000 0.830 65 D CB 0.065 41.003 40.800 0.230 0.000 0.959 65 D HN 0.626 nan 8.370 nan 0.000 0.452 66 D N 0.164 120.610 120.400 0.076 0.000 2.242 66 D HA -0.190 4.451 4.640 0.001 0.000 0.190 66 D C 1.105 177.386 176.300 -0.031 0.000 1.012 66 D CA 1.360 55.366 54.000 0.010 0.000 0.875 66 D CB -0.389 40.386 40.800 -0.041 0.000 0.922 66 D HN 0.363 nan 8.370 nan 0.000 0.448 67 D N -1.330 119.010 120.400 -0.099 0.000 2.328 67 D HA 0.065 4.706 4.640 0.001 0.000 0.226 67 D C -0.140 175.881 176.300 -0.464 0.000 1.066 67 D CA 0.078 53.888 54.000 -0.316 0.000 0.861 67 D CB -0.106 40.446 40.800 -0.414 0.000 0.912 67 D HN 0.181 nan 8.370 nan 0.000 0.521 68 F N 0.371 120.315 119.950 -0.010 0.000 2.522 68 F HA 0.371 4.899 4.527 0.001 0.000 0.324 68 F C 0.477 176.259 175.800 -0.029 0.000 1.077 68 F CA -1.001 57.009 58.000 0.016 0.000 0.944 68 F CB 2.106 41.149 39.000 0.071 0.000 1.175 68 F HN -0.381 nan 8.300 nan 0.000 0.468 69 E N 2.524 122.820 120.200 0.160 0.000 2.256 69 E HA 0.244 4.595 4.350 0.001 0.000 0.268 69 E C -1.347 175.288 176.600 0.058 0.000 0.877 69 E CA -0.954 55.482 56.400 0.059 0.000 0.757 69 E CB 1.622 31.324 29.700 0.003 0.000 1.183 69 E HN 0.531 nan 8.360 nan 0.000 0.418 70 K N 4.773 125.169 120.400 -0.006 0.000 2.249 70 K HA 0.241 4.561 4.320 0.001 0.000 0.280 70 K C 0.183 176.785 176.600 0.004 0.000 1.033 70 K CA -0.102 56.165 56.287 -0.033 0.000 0.946 70 K CB 0.656 33.056 32.500 -0.168 0.000 1.005 70 K HN 0.610 nan 8.250 nan 0.000 0.469 71 I N 1.413 122.004 120.570 0.036 0.000 2.899 71 I HA -0.031 4.140 4.170 0.001 0.000 0.257 71 I C 0.494 176.643 176.117 0.053 0.000 1.115 71 I CA 0.127 61.444 61.300 0.028 0.000 1.451 71 I CB 0.496 38.500 38.000 0.007 0.000 1.251 71 I HN 0.743 nan 8.210 nan 0.000 0.456 72 S N -0.332 115.428 115.700 0.100 0.000 2.636 72 S HA 0.329 4.800 4.470 0.001 0.000 0.268 72 S C -1.044 173.686 174.600 0.217 0.000 1.159 72 S CA -0.905 57.370 58.200 0.126 0.000 0.815 72 S CB 1.839 65.077 63.200 0.062 0.000 1.130 72 S HN 0.172 nan 8.310 nan 0.000 0.471 73 E N 0.211 120.496 120.200 0.142 0.000 2.115 73 E HA 0.483 4.833 4.350 0.001 0.000 0.282 73 E C 0.070 176.637 176.600 -0.056 0.000 0.987 73 E CA -0.715 55.675 56.400 -0.016 0.000 0.797 73 E CB 0.749 30.401 29.700 -0.081 0.000 1.086 73 E HN 0.625 nan 8.360 nan 0.000 0.397 74 L N 3.655 124.824 121.223 -0.090 0.000 2.270 74 L HA 0.306 4.646 4.340 0.001 0.000 0.210 74 L C 1.135 177.970 176.870 -0.057 0.000 1.104 74 L CA 0.878 55.699 54.840 -0.031 0.000 0.804 74 L CB -0.003 42.069 42.059 0.021 0.000 0.937 74 L HN 0.758 nan 8.230 nan 0.000 0.450 75 G N -1.438 107.284 108.800 -0.130 0.000 2.324 75 G HA2 0.558 4.518 3.960 0.001 0.000 0.293 75 G HA3 0.558 4.518 3.960 0.001 0.000 0.293 75 G C -2.185 172.620 174.900 -0.158 0.000 1.297 75 G CA -0.086 44.951 45.100 -0.105 0.000 0.853 75 G HN 0.153 nan 8.290 nan 0.000 0.535 76 A N -1.697 121.058 122.820 -0.107 0.000 2.612 76 A HA 1.056 5.377 4.320 0.001 0.000 0.293 76 A C 0.190 177.743 177.584 -0.052 0.000 1.075 76 A CA 0.595 52.572 52.037 -0.100 0.000 0.680 76 A CB 1.358 20.294 19.000 -0.107 0.000 1.279 76 A HN 2.409 nan 8.150 nan 0.000 0.411 77 G N -0.372 108.406 108.800 -0.037 0.000 3.214 77 G HA2 0.490 4.450 3.960 0.001 0.000 0.188 77 G HA3 0.490 4.450 3.960 0.001 0.000 0.188 77 G C -1.155 173.740 174.900 -0.007 0.000 1.126 77 G CA -0.481 44.610 45.100 -0.015 0.000 0.796 77 G HN 0.593 nan 8.290 nan 0.000 0.631 78 N N 0.582 119.283 118.700 0.003 0.000 2.719 78 N HA 0.481 5.221 4.740 0.001 0.000 0.243 78 N C 0.671 176.188 175.510 0.011 0.000 1.104 78 N CA 0.944 53.999 53.050 0.009 0.000 0.981 78 N CB 0.846 39.341 38.487 0.014 0.000 1.290 78 N HN 1.179 nan 8.380 nan 0.000 0.513 79 G N 0.175 108.984 108.800 0.015 0.000 2.184 79 G HA2 -0.090 3.870 3.960 0.001 0.000 0.206 79 G HA3 -0.090 3.870 3.960 0.001 0.000 0.206 79 G C 0.220 175.132 174.900 0.020 0.000 0.995 79 G CA -0.318 44.796 45.100 0.024 0.000 0.651 79 G HN 0.812 nan 8.290 nan 0.000 0.511 80 G N -0.877 107.924 108.800 0.002 0.000 2.682 80 G HA2 0.779 4.739 3.960 0.001 0.000 0.300 80 G HA3 0.779 4.739 3.960 0.001 0.000 0.300 80 G C -0.753 174.118 174.900 -0.049 0.000 1.391 80 G CA 0.185 45.276 45.100 -0.015 0.000 0.990 80 G HN 1.316 nan 8.290 nan 0.000 0.501 81 V N -0.161 119.711 119.914 -0.071 0.000 2.628 81 V HA 0.832 4.952 4.120 0.001 0.000 0.306 81 V C 0.018 175.967 176.094 -0.241 0.000 1.045 81 V CA -1.232 60.945 62.300 -0.206 0.000 0.905 81 V CB 1.293 32.923 31.823 -0.323 0.000 0.997 81 V HN 1.099 nan 8.190 nan 0.000 0.436 82 V N 3.870 123.565 119.914 -0.366 0.000 2.487 82 V HA 0.748 4.869 4.120 0.001 0.000 0.298 82 V C -1.317 174.533 176.094 -0.407 0.000 1.028 82 V CA -0.339 61.810 62.300 -0.253 0.000 0.860 82 V CB 1.252 33.020 31.823 -0.092 0.000 0.991 82 V HN 0.689 nan 8.190 nan 0.000 0.427 83 F N 4.303 124.240 119.950 -0.022 0.000 2.492 83 F HA 0.563 5.090 4.527 0.001 0.000 0.327 83 F C 0.459 176.249 175.800 -0.018 0.000 1.079 83 F CA -0.693 57.294 58.000 -0.020 0.000 0.967 83 F CB 1.907 40.887 39.000 -0.033 0.000 1.169 83 F HN 0.396 nan 8.300 nan 0.000 0.472 84 K N 3.234 123.729 120.400 0.159 0.000 2.312 84 K HA 0.512 4.832 4.320 0.001 0.000 0.287 84 K C -1.087 175.557 176.600 0.074 0.000 1.062 84 K CA -0.218 56.087 56.287 0.030 0.000 0.934 84 K CB 0.675 33.118 32.500 -0.094 0.000 1.027 84 K HN 0.601 nan 8.250 nan 0.000 0.478 85 V N -0.157 119.803 119.914 0.077 0.000 3.040 85 V HA 0.503 4.624 4.120 0.001 0.000 0.312 85 V C -0.599 175.578 176.094 0.140 0.000 1.115 85 V CA -0.962 61.419 62.300 0.135 0.000 0.998 85 V CB 1.833 33.787 31.823 0.217 0.000 1.042 85 V HN 0.631 nan 8.190 nan 0.000 0.433 86 S N 1.202 116.982 115.700 0.134 0.000 2.429 86 S HA 0.355 4.825 4.470 0.001 0.000 0.302 86 S C -0.313 174.339 174.600 0.086 0.000 1.115 86 S CA -0.473 57.773 58.200 0.077 0.000 1.095 86 S CB -0.112 63.092 63.200 0.006 0.000 0.987 86 S HN 1.074 nan 8.310 nan 0.000 0.474 87 H N 5.314 124.328 119.070 -0.094 0.000 2.934 87 H HA 0.217 4.773 4.556 0.001 0.000 0.273 87 H C 0.851 175.992 175.328 -0.312 0.000 1.121 87 H CA 0.045 55.844 56.048 -0.416 0.000 1.451 87 H CB 0.480 29.981 29.762 -0.435 0.000 1.469 87 H HN 0.699 nan 8.280 nan 0.000 0.476 88 K N 4.362 124.388 120.400 -0.624 0.000 2.057 88 K HA -0.056 4.264 4.320 0.001 0.000 0.206 88 K C -0.804 175.518 176.600 -0.463 0.000 1.050 88 K CA 1.139 57.170 56.287 -0.426 0.000 0.935 88 K CB -0.535 31.785 32.500 -0.299 0.000 0.715 88 K HN 0.513 nan 8.250 nan 0.000 0.439 89 P HA -0.168 nan 4.420 nan 0.000 0.218 89 P C 1.228 178.360 177.300 -0.280 0.000 1.148 89 P CA 1.533 64.374 63.100 -0.432 0.000 0.822 89 P CB 0.096 31.538 31.700 -0.429 0.000 0.784 90 S N -2.928 112.598 115.700 -0.290 0.000 2.502 90 S HA 0.305 4.775 4.470 0.001 0.000 0.215 90 S C 1.768 176.324 174.600 -0.072 0.000 1.009 90 S CA 0.504 58.660 58.200 -0.074 0.000 0.908 90 S CB -0.724 62.535 63.200 0.099 0.000 0.801 90 S HN 0.260 nan 8.310 nan 0.000 0.505 91 G N 1.166 109.896 108.800 -0.117 0.000 2.184 91 G HA2 -0.248 3.712 3.960 0.001 0.000 0.264 91 G HA3 -0.248 3.712 3.960 0.001 0.000 0.264 91 G C -0.045 174.832 174.900 -0.038 0.000 0.975 91 G CA 0.419 45.474 45.100 -0.075 0.000 0.642 91 G HN 0.562 nan 8.290 nan 0.000 0.536 92 L N 1.159 122.365 121.223 -0.029 0.000 2.367 92 L HA 0.425 4.765 4.340 0.001 0.000 0.275 92 L C 0.921 177.787 176.870 -0.007 0.000 1.129 92 L CA -0.669 54.153 54.840 -0.030 0.000 0.839 92 L CB 1.272 43.258 42.059 -0.121 0.000 1.133 92 L HN -0.010 nan 8.230 nan 0.000 0.453 93 V N 5.814 125.742 119.914 0.024 0.000 2.530 93 V HA 0.274 4.395 4.120 0.001 0.000 0.282 93 V C 0.449 176.597 176.094 0.090 0.000 1.048 93 V CA 0.075 62.402 62.300 0.045 0.000 0.997 93 V CB 1.149 32.988 31.823 0.027 0.000 0.987 93 V HN 0.733 nan 8.190 nan 0.000 0.477 94 M N 3.305 122.970 119.600 0.107 0.000 2.691 94 M HA 0.768 5.249 4.480 0.001 0.000 0.293 94 M C -0.497 175.908 176.300 0.175 0.000 1.259 94 M CA -0.743 54.669 55.300 0.187 0.000 0.827 94 M CB 2.365 35.058 32.600 0.156 0.000 1.753 94 M HN 0.574 nan 8.290 nan 0.000 0.465 95 A N 1.574 124.526 122.820 0.219 0.000 2.288 95 A HA 0.666 4.987 4.320 0.001 0.000 0.320 95 A C -0.779 176.865 177.584 0.101 0.000 1.217 95 A CA -0.549 51.584 52.037 0.160 0.000 0.840 95 A CB 0.660 19.773 19.000 0.187 0.000 1.179 95 A HN 0.832 nan 8.150 nan 0.000 0.504 96 R N 2.663 123.196 120.500 0.056 0.000 2.288 96 R HA 0.380 4.721 4.340 0.001 0.000 0.326 96 R C -0.704 175.601 176.300 0.009 0.000 0.959 96 R CA -0.458 55.621 56.100 -0.036 0.000 0.834 96 R CB 0.762 30.956 30.300 -0.177 0.000 1.157 96 R HN 0.708 nan 8.270 nan 0.000 0.470 97 K N 5.358 125.740 120.400 -0.031 0.000 2.227 97 K HA 0.282 4.602 4.320 0.001 0.000 0.280 97 K C -1.209 175.358 176.600 -0.056 0.000 1.041 97 K CA -0.390 55.877 56.287 -0.032 0.000 0.905 97 K CB 0.851 33.331 32.500 -0.034 0.000 1.068 97 K HN 0.471 nan 8.250 nan 0.000 0.470 98 L N 6.362 127.577 121.223 -0.013 0.000 2.280 98 L HA 0.467 4.808 4.340 0.001 0.000 0.287 98 L C -0.538 176.338 176.870 0.009 0.000 1.023 98 L CA -0.716 54.117 54.840 -0.011 0.000 0.819 98 L CB 1.172 43.267 42.059 0.061 0.000 1.212 98 L HN 0.586 nan 8.230 nan 0.000 0.420 99 I N 2.454 123.025 120.570 0.001 0.000 2.330 99 I HA 0.202 4.372 4.170 0.001 0.000 0.289 99 I C -0.299 175.864 176.117 0.078 0.000 1.001 99 I CA -0.600 60.718 61.300 0.028 0.000 1.193 99 I CB 1.156 39.154 38.000 -0.003 0.000 1.345 99 I HN 0.542 nan 8.210 nan 0.000 0.461 100 H N 7.533 126.611 119.070 0.013 0.000 2.652 100 H HA 0.586 5.143 4.556 0.001 0.000 0.298 100 H C -1.371 173.979 175.328 0.036 0.000 1.076 100 H CA -0.083 55.984 56.048 0.032 0.000 1.360 100 H CB 0.614 30.392 29.762 0.028 0.000 1.421 100 H HN 0.460 nan 8.280 nan 0.000 0.464 101 L N 4.976 125.944 121.223 -0.425 0.000 2.381 101 L HA 0.303 4.644 4.340 0.001 0.000 0.274 101 L C -0.205 176.436 176.870 -0.381 0.000 0.988 101 L CA -0.698 53.942 54.840 -0.333 0.000 0.824 101 L CB 2.175 44.154 42.059 -0.133 0.000 1.263 101 L HN 0.673 nan 8.230 nan 0.000 0.410 102 E N 5.778 125.800 120.200 -0.297 0.000 1.861 102 E HA 0.334 4.685 4.350 0.001 0.000 0.263 102 E C -0.766 175.782 176.600 -0.087 0.000 1.137 102 E CA -0.100 56.211 56.400 -0.148 0.000 0.944 102 E CB 0.272 29.934 29.700 -0.064 0.000 1.092 102 E HN 0.419 nan 8.360 nan 0.000 0.420 103 I N -1.764 118.755 120.570 -0.085 0.000 2.865 103 I HA 0.441 4.611 4.170 0.001 0.000 0.302 103 I C -0.163 175.907 176.117 -0.078 0.000 1.140 103 I CA -1.470 59.786 61.300 -0.073 0.000 1.021 103 I CB 1.776 39.729 38.000 -0.078 0.000 1.233 103 I HN -0.099 nan 8.210 nan 0.000 0.427 104 K N 3.164 123.526 120.400 -0.063 0.000 2.440 104 K HA 0.123 4.444 4.320 0.001 0.000 0.270 104 K C -1.668 174.872 176.600 -0.100 0.000 0.980 104 K CA -0.883 55.366 56.287 -0.064 0.000 0.953 104 K CB 0.432 32.906 32.500 -0.043 0.000 0.925 104 K HN 0.437 nan 8.250 nan 0.000 0.497 105 P HA -0.192 nan 4.420 nan 0.000 0.218 105 P C 0.731 177.964 177.300 -0.111 0.000 1.148 105 P CA 1.291 64.309 63.100 -0.137 0.000 0.822 105 P CB 0.155 31.802 31.700 -0.088 0.000 0.784 106 A N -1.134 121.643 122.820 -0.070 0.000 1.968 106 A HA -0.086 4.234 4.320 0.001 0.000 0.217 106 A C 2.177 179.731 177.584 -0.050 0.000 1.169 106 A CA 1.011 53.019 52.037 -0.049 0.000 0.638 106 A CB -1.321 17.660 19.000 -0.031 0.000 0.812 106 A HN 0.111 nan 8.150 nan 0.000 0.446 107 I N -0.934 119.601 120.570 -0.060 0.000 2.193 107 I HA -0.195 3.976 4.170 0.001 0.000 0.240 107 I C 2.654 178.731 176.117 -0.068 0.000 1.084 107 I CA 1.345 62.613 61.300 -0.054 0.000 1.365 107 I CB -0.335 37.635 38.000 -0.050 0.000 1.064 107 I HN 0.376 nan 8.210 nan 0.000 0.410 108 R N 1.326 121.760 120.500 -0.111 0.000 2.133 108 R HA -0.237 4.104 4.340 0.001 0.000 0.247 108 R C 1.861 178.101 176.300 -0.101 0.000 1.151 108 R CA 2.033 58.042 56.100 -0.150 0.000 0.971 108 R CB -0.307 29.799 30.300 -0.324 0.000 0.866 108 R HN 0.385 nan 8.270 nan 0.000 0.447 109 N N 0.535 119.185 118.700 -0.084 0.000 2.270 109 N HA -0.160 4.581 4.740 0.001 0.000 0.181 109 N C 1.670 177.178 175.510 -0.003 0.000 1.016 109 N CA 0.938 53.970 53.050 -0.030 0.000 0.870 109 N CB -0.226 38.245 38.487 -0.025 0.000 0.979 109 N HN 0.433 nan 8.380 nan 0.000 0.431 110 Q N 0.788 120.580 119.800 -0.014 0.000 2.020 110 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 110 Q C 2.042 178.041 176.000 -0.001 0.000 0.982 110 Q CA 1.008 56.809 55.803 -0.004 0.000 0.838 110 Q CB -0.033 28.699 28.738 -0.011 0.000 0.899 110 Q HN 0.302 nan 8.270 nan 0.000 0.423 111 I N 0.949 121.512 120.570 -0.012 0.000 2.068 111 I HA -0.368 3.802 4.170 0.001 0.000 0.238 111 I C 2.309 178.432 176.117 0.009 0.000 1.046 111 I CA 1.134 62.427 61.300 -0.010 0.000 1.306 111 I CB -0.603 37.386 38.000 -0.019 0.000 1.023 111 I HN 0.324 nan 8.210 nan 0.000 0.399 112 I N 0.543 121.132 120.570 0.032 0.000 2.185 112 I HA -0.323 3.848 4.170 0.001 0.000 0.246 112 I C 2.675 178.841 176.117 0.082 0.000 1.088 112 I CA 1.701 63.047 61.300 0.077 0.000 1.347 112 I CB -1.380 36.689 38.000 0.116 0.000 1.041 112 I HN 0.301 nan 8.210 nan 0.000 0.415 113 R N 0.697 121.234 120.500 0.061 0.000 2.073 113 R HA -0.164 4.177 4.340 0.001 0.000 0.234 113 R C 2.197 178.525 176.300 0.047 0.000 1.134 113 R CA 1.445 57.583 56.100 0.063 0.000 0.952 113 R CB -0.059 30.268 30.300 0.046 0.000 0.850 113 R HN 0.412 nan 8.270 nan 0.000 0.433 114 E N 0.014 120.226 120.200 0.019 0.000 2.204 114 E HA -0.155 4.196 4.350 0.001 0.000 0.194 114 E C 1.759 178.332 176.600 -0.045 0.000 0.989 114 E CA 0.820 57.217 56.400 -0.005 0.000 0.824 114 E CB 0.047 29.739 29.700 -0.013 0.000 0.756 114 E HN 0.364 nan 8.360 nan 0.000 0.477 115 L N 0.988 122.180 121.223 -0.051 0.000 2.376 115 L HA -0.134 4.207 4.340 0.001 0.000 0.219 115 L C 2.163 178.908 176.870 -0.208 0.000 1.133 115 L CA 0.331 55.080 54.840 -0.152 0.000 0.816 115 L CB -0.141 41.876 42.059 -0.070 0.000 0.933 115 L HN 0.057 nan 8.230 nan 0.000 0.449 116 Q N -0.043 119.749 119.800 -0.013 0.000 2.226 116 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 116 Q C 2.489 178.508 176.000 0.032 0.000 0.975 116 Q CA 1.656 57.521 55.803 0.103 0.000 0.866 116 Q CB -0.727 28.159 28.738 0.247 0.000 0.915 116 Q HN 0.595 nan 8.270 nan 0.000 0.440 117 V N -1.360 118.529 119.914 -0.041 0.000 2.688 117 V HA -0.199 3.922 4.120 0.001 0.000 0.256 117 V C 1.983 177.978 176.094 -0.164 0.000 1.084 117 V CA 1.179 63.458 62.300 -0.035 0.000 1.103 117 V CB -0.837 30.990 31.823 0.006 0.000 0.688 117 V HN 0.250 nan 8.190 nan 0.000 0.480 118 L N -0.347 120.601 121.223 -0.458 0.000 2.187 118 L HA -0.148 4.193 4.340 0.001 0.000 0.213 118 L C 2.804 179.476 176.870 -0.330 0.000 1.100 118 L CA 1.700 56.118 54.840 -0.702 0.000 0.765 118 L CB -1.086 39.964 42.059 -1.682 0.000 0.904 118 L HN 0.431 nan 8.230 nan 0.000 0.437 119 H N -0.239 118.833 119.070 0.003 0.000 2.456 119 H HA -0.114 4.442 4.556 0.001 0.000 0.296 119 H C 1.747 177.166 175.328 0.150 0.000 1.079 119 H CA 1.128 57.330 56.048 0.256 0.000 1.322 119 H CB 0.238 30.152 29.762 0.253 0.000 1.388 119 H HN 0.307 nan 8.280 nan 0.000 0.538 120 E N -0.598 119.735 120.200 0.221 0.000 2.479 120 E HA 0.067 4.418 4.350 0.001 0.000 0.193 120 E C 0.204 176.952 176.600 0.248 0.000 1.049 120 E CA -0.034 56.507 56.400 0.235 0.000 0.870 120 E CB 0.151 30.011 29.700 0.266 0.000 0.944 120 E HN 0.169 nan 8.360 nan 0.000 0.492 121 C N 3.017 122.364 119.300 0.079 0.000 2.183 121 C HA 0.332 4.792 4.460 0.001 0.000 0.409 121 C C -0.303 174.768 174.990 0.135 0.000 1.022 121 C CA -1.111 57.967 59.018 0.100 0.000 1.367 121 C CB -1.702 26.022 27.740 -0.027 0.000 1.650 121 C HN 0.159 nan 8.230 nan 0.000 0.499 122 N N 2.166 120.957 118.700 0.152 0.000 2.476 122 N HA 0.444 5.185 4.740 0.001 0.000 0.257 122 N C -0.667 174.649 175.510 -0.323 0.000 0.970 122 N CA 0.137 53.165 53.050 -0.036 0.000 0.938 122 N CB 1.890 40.408 38.487 0.051 0.000 1.144 122 N HN 0.552 nan 8.380 nan 0.000 0.500 123 S N 1.833 117.301 115.700 -0.387 0.000 2.535 123 S HA 0.412 4.883 4.470 0.001 0.000 0.272 123 S C -2.280 172.090 174.600 -0.383 0.000 1.149 123 S CA -1.040 56.836 58.200 -0.541 0.000 0.888 123 S CB 1.530 64.119 63.200 -1.018 0.000 1.110 123 S HN 0.164 nan 8.310 nan 0.000 0.463 124 P HA 0.013 nan 4.420 nan 0.000 0.228 124 P C 0.134 177.025 177.300 -0.682 0.000 1.151 124 P CA 1.095 63.829 63.100 -0.610 0.000 0.770 124 P CB -0.287 30.935 31.700 -0.797 0.000 0.786 125 Y N -1.126 119.097 120.300 -0.129 0.000 2.555 125 Y HA 0.272 4.822 4.550 0.001 0.000 0.259 125 Y C 0.849 176.716 175.900 -0.056 0.000 1.179 125 Y CA -0.554 57.496 58.100 -0.084 0.000 1.230 125 Y CB 0.452 38.870 38.460 -0.070 0.000 1.146 125 Y HN -0.183 nan 8.280 nan 0.000 0.526 126 I N 0.690 121.254 120.570 -0.010 0.000 2.499 126 I HA 0.185 4.356 4.170 0.001 0.000 0.288 126 I C -0.294 175.855 176.117 0.053 0.000 1.048 126 I CA -1.302 60.029 61.300 0.051 0.000 1.062 126 I CB 1.808 39.799 38.000 -0.016 0.000 1.238 126 I HN -0.307 nan 8.210 nan 0.000 0.426 127 V N 5.499 125.486 119.914 0.122 0.000 2.539 127 V HA 0.045 4.166 4.120 0.001 0.000 0.300 127 V C 1.445 177.570 176.094 0.052 0.000 1.019 127 V CA 0.036 62.383 62.300 0.079 0.000 1.160 127 V CB 0.015 31.899 31.823 0.101 0.000 0.901 127 V HN 0.966 nan 8.190 nan 0.000 0.481 128 G N 4.477 113.261 108.800 -0.026 0.000 2.474 128 G HA2 0.173 4.133 3.960 0.001 0.000 0.233 128 G HA3 0.173 4.133 3.960 0.001 0.000 0.233 128 G C -0.819 174.003 174.900 -0.130 0.000 1.278 128 G CA -0.056 44.977 45.100 -0.112 0.000 0.861 128 G HN 0.708 nan 8.290 nan 0.000 0.567 129 F N 2.320 122.084 119.950 -0.311 0.000 2.520 129 F HA 0.594 5.121 4.527 0.001 0.000 0.322 129 F C 0.006 175.627 175.800 -0.298 0.000 1.103 129 F CA -1.185 56.658 58.000 -0.261 0.000 0.926 129 F CB 1.677 40.575 39.000 -0.170 0.000 1.154 129 F HN 0.421 nan 8.300 nan 0.000 0.453 130 Y N 3.250 123.178 120.300 -0.620 0.000 2.558 130 Y HA 0.598 5.148 4.550 0.001 0.000 0.273 130 Y C 1.064 176.544 175.900 -0.700 0.000 1.100 130 Y CA 0.015 57.851 58.100 -0.440 0.000 1.276 130 Y CB 0.679 39.013 38.460 -0.211 0.000 1.196 130 Y HN 0.737 nan 8.280 nan 0.000 0.527 131 G N -0.645 107.396 108.800 -1.266 0.000 2.340 131 G HA2 0.546 4.507 3.960 0.001 0.000 0.298 131 G HA3 0.546 4.507 3.960 0.001 0.000 0.298 131 G C -2.016 172.678 174.900 -0.344 0.000 1.498 131 G CA -0.284 44.360 45.100 -0.760 0.000 0.847 131 G HN 0.265 nan 8.290 nan 0.000 0.594 132 A N -0.114 122.806 122.820 0.167 0.000 2.422 132 A HA 1.030 5.350 4.320 0.001 0.000 0.302 132 A C -0.843 176.926 177.584 0.309 0.000 1.041 132 A CA -0.530 51.646 52.037 0.232 0.000 0.708 132 A CB 1.093 20.290 19.000 0.328 0.000 1.257 132 A HN 2.170 nan 8.150 nan 0.000 0.414 133 F N -0.356 119.658 119.950 0.107 0.000 2.711 133 F HA 0.742 5.270 4.527 0.001 0.000 0.313 133 F C -1.345 174.541 175.800 0.144 0.000 1.141 133 F CA -1.449 56.627 58.000 0.127 0.000 0.941 133 F CB 1.058 40.123 39.000 0.109 0.000 1.349 133 F HN 0.611 nan 8.300 nan 0.000 0.464 134 Y N 1.775 122.182 120.300 0.177 0.000 2.360 134 Y HA 0.700 5.251 4.550 0.002 0.000 0.337 134 Y C -0.658 175.370 175.900 0.214 0.000 1.039 134 Y CA -0.207 57.944 58.100 0.084 0.000 1.109 134 Y CB 1.549 40.056 38.460 0.078 0.000 1.201 134 Y HN 0.986 nan 8.280 nan 0.000 0.458 135 S N 3.031 118.297 115.700 -0.724 0.000 2.537 135 S HA 0.217 4.688 4.470 0.001 0.000 0.271 135 S C -1.257 172.982 174.600 -0.602 0.000 1.148 135 S CA -1.103 56.781 58.200 -0.526 0.000 0.868 135 S CB 1.210 64.413 63.200 0.006 0.000 1.115 135 S HN 0.820 nan 8.310 nan 0.000 0.461 136 D N 1.538 121.719 120.400 -0.365 0.000 8.133 136 D HA 0.173 4.814 4.640 0.001 0.000 0.154 136 D C 1.531 177.760 176.300 -0.117 0.000 1.258 136 D CA 2.631 56.524 54.000 -0.179 0.000 0.886 136 D CB -0.867 39.903 40.800 -0.050 0.000 1.696 136 D HN 1.617 nan 8.370 nan 0.000 0.965 137 G N 2.279 111.065 108.800 -0.024 0.000 2.162 137 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 137 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 137 G C 0.234 175.305 174.900 0.285 0.000 0.976 137 G CA 0.303 45.568 45.100 0.274 0.000 0.655 137 G HN 0.570 nan 8.290 nan 0.000 0.533 138 E N -0.860 119.324 120.200 -0.027 0.000 2.290 138 E HA 0.631 4.981 4.350 0.001 0.000 0.274 138 E C -0.408 176.153 176.600 -0.065 0.000 0.889 138 E CA -0.832 55.574 56.400 0.010 0.000 0.760 138 E CB 1.547 31.237 29.700 -0.017 0.000 1.206 138 E HN 0.217 nan 8.360 nan 0.000 0.419 139 I N 2.273 122.867 120.570 0.039 0.000 2.371 139 I HA 0.207 4.378 4.170 0.001 0.000 0.290 139 I C -0.258 175.748 176.117 -0.186 0.000 1.028 139 I CA 0.140 61.428 61.300 -0.020 0.000 1.345 139 I CB 1.501 39.525 38.000 0.038 0.000 1.407 139 I HN 0.330 nan 8.210 nan 0.000 0.501 140 S N 7.030 122.474 115.700 -0.427 0.000 2.462 140 S HA 0.622 5.093 4.470 0.001 0.000 0.294 140 S C -0.313 174.068 174.600 -0.364 0.000 1.144 140 S CA -0.474 57.394 58.200 -0.553 0.000 1.088 140 S CB 0.766 63.236 63.200 -1.217 0.000 1.009 140 S HN 0.308 nan 8.310 nan 0.000 0.484 141 I N 2.593 123.052 120.570 -0.186 0.000 2.389 141 I HA 0.361 4.531 4.170 0.001 0.000 0.288 141 I C -0.757 175.336 176.117 -0.040 0.000 0.999 141 I CA -0.476 60.802 61.300 -0.036 0.000 1.129 141 I CB 1.342 39.368 38.000 0.044 0.000 1.288 141 I HN 0.485 nan 8.210 nan 0.000 0.444 142 C N 7.876 127.150 119.300 -0.045 0.000 2.281 142 C HA 0.730 5.191 4.460 0.001 0.000 0.325 142 C C 0.290 175.339 174.990 0.097 0.000 1.282 142 C CA -0.659 58.366 59.018 0.012 0.000 1.640 142 C CB 0.100 27.868 27.740 0.047 0.000 2.288 142 C HN 0.800 nan 8.230 nan 0.000 0.507 143 M N 1.079 120.803 119.600 0.207 0.000 2.667 143 M HA 0.591 5.072 4.480 0.001 0.000 0.286 143 M C -0.454 176.042 176.300 0.326 0.000 1.270 143 M CA -0.480 54.927 55.300 0.177 0.000 0.826 143 M CB 1.393 34.065 32.600 0.121 0.000 1.743 143 M HN 0.659 nan 8.290 nan 0.000 0.460 144 E N 2.077 122.355 120.200 0.130 0.000 2.608 144 E HA -0.127 4.224 4.350 0.001 0.000 0.259 144 E C -0.937 175.815 176.600 0.253 0.000 0.951 144 E CA 0.261 56.801 56.400 0.233 0.000 0.945 144 E CB 0.388 30.105 29.700 0.029 0.000 0.916 144 E HN 0.677 nan 8.360 nan 0.000 0.477 145 H N 6.293 125.480 119.070 0.196 0.000 2.690 145 H HA 0.100 4.656 4.556 0.001 0.000 0.314 145 H C -0.677 174.715 175.328 0.107 0.000 1.069 145 H CA -0.685 55.443 56.048 0.135 0.000 1.436 145 H CB 0.612 30.450 29.762 0.126 0.000 1.462 145 H HN 0.445 nan 8.280 nan 0.000 0.511 146 M N 5.682 125.099 119.600 -0.305 0.000 2.055 146 M HA 0.021 4.501 4.480 0.001 0.000 0.346 146 M C 0.570 176.610 176.300 -0.433 0.000 1.074 146 M CA -0.635 54.507 55.300 -0.262 0.000 1.009 146 M CB 0.866 33.433 32.600 -0.055 0.000 1.423 146 M HN 0.735 nan 8.290 nan 0.000 0.410 147 D N 1.118 121.241 120.400 -0.461 0.000 2.371 147 D HA -0.054 4.587 4.640 0.001 0.000 0.221 147 D C 1.337 177.590 176.300 -0.077 0.000 0.986 147 D CA 0.657 54.474 54.000 -0.304 0.000 0.899 147 D CB -0.105 40.625 40.800 -0.118 0.000 0.902 147 D HN 0.708 nan 8.370 nan 0.000 0.530 148 G N -0.769 108.003 108.800 -0.046 0.000 2.939 148 G HA2 0.393 4.353 3.960 0.001 0.000 0.210 148 G HA3 0.393 4.353 3.960 0.001 0.000 0.210 148 G C 1.010 175.928 174.900 0.031 0.000 1.160 148 G CA 0.212 45.317 45.100 0.009 0.000 0.770 148 G HN 0.684 nan 8.290 nan 0.000 0.543 149 G N 0.106 108.918 108.800 0.020 0.000 2.601 149 G HA2 -0.034 3.926 3.960 0.001 0.000 0.252 149 G HA3 -0.034 3.926 3.960 0.001 0.000 0.252 149 G C 0.384 175.323 174.900 0.064 0.000 1.294 149 G CA 0.335 45.461 45.100 0.043 0.000 0.912 149 G HN 1.505 nan 8.290 nan 0.000 0.574 150 S N -0.965 114.774 115.700 0.065 0.000 2.687 150 S HA 0.688 5.158 4.470 0.001 0.000 0.283 150 S C 1.592 176.248 174.600 0.094 0.000 1.170 150 S CA -0.144 58.100 58.200 0.074 0.000 1.008 150 S CB 1.734 64.966 63.200 0.053 0.000 1.026 150 S HN 0.946 nan 8.310 nan 0.000 0.541 151 L N 0.983 122.268 121.223 0.103 0.000 2.265 151 L HA -0.107 4.234 4.340 0.001 0.000 0.215 151 L C 2.409 179.344 176.870 0.108 0.000 1.117 151 L CA 1.536 56.453 54.840 0.128 0.000 0.782 151 L CB -0.747 41.383 42.059 0.118 0.000 0.914 151 L HN 0.871 nan 8.230 nan 0.000 0.441 152 D N -0.277 120.167 120.400 0.074 0.000 2.117 152 D HA -0.240 4.400 4.640 0.001 0.000 0.198 152 D C 1.802 178.146 176.300 0.073 0.000 0.982 152 D CA 1.157 55.200 54.000 0.073 0.000 0.828 152 D CB -0.296 40.537 40.800 0.054 0.000 0.967 152 D HN 0.429 nan 8.370 nan 0.000 0.464 153 Q N 0.555 120.393 119.800 0.063 0.000 2.046 153 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 153 Q C 2.733 178.767 176.000 0.057 0.000 0.975 153 Q CA 1.711 57.544 55.803 0.051 0.000 0.836 153 Q CB -0.304 28.458 28.738 0.041 0.000 0.896 153 Q HN 0.378 nan 8.270 nan 0.000 0.428 154 V N -0.012 119.951 119.914 0.082 0.000 2.407 154 V HA -0.212 3.909 4.120 0.001 0.000 0.248 154 V C 2.041 178.208 176.094 0.123 0.000 1.055 154 V CA 1.554 63.909 62.300 0.092 0.000 1.049 154 V CB -0.487 31.424 31.823 0.146 0.000 0.662 154 V HN 0.313 nan 8.190 nan 0.000 0.455 155 L N 0.619 121.929 121.223 0.146 0.000 2.083 155 L HA -0.100 4.241 4.340 0.001 0.000 0.209 155 L C 2.570 179.503 176.870 0.105 0.000 1.083 155 L CA 2.125 57.055 54.840 0.151 0.000 0.752 155 L CB -0.836 41.309 42.059 0.144 0.000 0.899 155 L HN 0.337 nan 8.230 nan 0.000 0.433 156 K N -0.679 119.766 120.400 0.076 0.000 2.026 156 K HA -0.153 4.167 4.320 0.001 0.000 0.208 156 K C 2.107 178.727 176.600 0.034 0.000 1.048 156 K CA 1.442 57.759 56.287 0.050 0.000 0.929 156 K CB -0.159 32.364 32.500 0.038 0.000 0.713 156 K HN 0.284 nan 8.250 nan 0.000 0.439 157 K N 0.261 120.673 120.400 0.020 0.000 2.097 157 K HA -0.052 4.268 4.320 0.001 0.000 0.205 157 K C 2.077 178.671 176.600 -0.009 0.000 1.050 157 K CA 1.128 57.408 56.287 -0.012 0.000 0.938 157 K CB 0.021 32.492 32.500 -0.048 0.000 0.718 157 K HN 0.112 nan 8.250 nan 0.000 0.442 158 A N 0.204 123.044 122.820 0.034 0.000 2.072 158 A HA 0.153 4.474 4.320 0.001 0.000 0.216 158 A C 1.740 179.386 177.584 0.104 0.000 1.156 158 A CA 1.422 53.508 52.037 0.081 0.000 0.701 158 A CB -0.288 18.853 19.000 0.236 0.000 0.816 158 A HN 0.409 nan 8.150 nan 0.000 0.458 159 G N -1.143 107.707 108.800 0.084 0.000 2.779 159 G HA2 -0.345 3.616 3.960 0.001 0.000 0.230 159 G HA3 -0.345 3.616 3.960 0.001 0.000 0.230 159 G C 0.475 175.438 174.900 0.104 0.000 1.243 159 G CA 0.912 46.054 45.100 0.071 0.000 0.769 159 G HN 1.005 nan 8.290 nan 0.000 0.516 160 R N -0.448 120.148 120.500 0.161 0.000 2.579 160 R HA 0.611 4.952 4.340 0.001 0.000 0.260 160 R C -1.342 175.127 176.300 0.281 0.000 1.103 160 R CA -0.744 55.478 56.100 0.204 0.000 0.942 160 R CB 0.884 31.286 30.300 0.170 0.000 1.251 160 R HN 0.277 nan 8.270 nan 0.000 0.450 161 I N 5.389 126.124 120.570 0.275 0.000 2.331 161 I HA 0.374 4.544 4.170 0.001 0.000 0.292 161 I C -1.898 174.312 176.117 0.156 0.000 0.998 161 I CA -2.367 59.068 61.300 0.226 0.000 1.267 161 I CB 1.706 39.803 38.000 0.162 0.000 1.386 161 I HN 0.440 nan 8.210 nan 0.000 0.476 162 P HA -0.067 nan 4.420 nan 0.000 0.264 162 P C 0.675 177.992 177.300 0.029 0.000 1.183 162 P CA 0.099 63.224 63.100 0.040 0.000 0.763 162 P CB 0.575 32.212 31.700 -0.106 0.000 0.807 163 E N 2.720 123.027 120.200 0.178 0.000 2.130 163 E HA -0.320 4.031 4.350 0.001 0.000 0.196 163 E C 1.315 177.847 176.600 -0.113 0.000 0.998 163 E CA 1.445 57.899 56.400 0.089 0.000 0.806 163 E CB -0.087 29.805 29.700 0.320 0.000 0.738 163 E HN 0.464 nan 8.360 nan 0.000 0.459 164 Q N -0.215 119.527 119.800 -0.098 0.000 2.084 164 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 164 Q C 2.314 178.181 176.000 -0.223 0.000 0.978 164 Q CA 1.269 56.972 55.803 -0.168 0.000 0.844 164 Q CB -0.013 28.650 28.738 -0.124 0.000 0.898 164 Q HN 0.457 nan 8.270 nan 0.000 0.426 165 I N 0.750 121.164 120.570 -0.259 0.000 2.252 165 I HA -0.235 3.936 4.170 0.001 0.000 0.245 165 I C 2.215 178.204 176.117 -0.214 0.000 1.102 165 I CA 1.234 62.364 61.300 -0.284 0.000 1.385 165 I CB -0.880 36.742 38.000 -0.630 0.000 1.064 165 I HN 0.268 nan 8.210 nan 0.000 0.414 166 L N 0.433 121.548 121.223 -0.180 0.000 2.362 166 L HA -0.090 4.250 4.340 0.001 0.000 0.219 166 L C 2.544 179.318 176.870 -0.160 0.000 1.134 166 L CA 0.945 55.716 54.840 -0.116 0.000 0.807 166 L CB -0.873 41.161 42.059 -0.042 0.000 0.927 166 L HN 0.276 nan 8.230 nan 0.000 0.447 167 G N -0.081 108.539 108.800 -0.300 0.000 2.402 167 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 167 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 167 G C 1.692 176.329 174.900 -0.438 0.000 1.162 167 G CA 0.249 44.988 45.100 -0.602 0.000 0.777 167 G HN 0.133 nan 8.290 nan 0.000 0.539 168 K N 0.597 120.803 120.400 -0.323 0.000 2.057 168 K HA 0.040 4.360 4.320 0.001 0.000 0.206 168 K C 2.626 179.064 176.600 -0.270 0.000 1.050 168 K CA 0.554 56.671 56.287 -0.283 0.000 0.935 168 K CB -1.139 31.195 32.500 -0.276 0.000 0.715 168 K HN 0.258 nan 8.250 nan 0.000 0.439 169 V N 1.762 121.531 119.914 -0.242 0.000 2.252 169 V HA -0.270 3.851 4.120 0.001 0.000 0.249 169 V C 2.300 178.331 176.094 -0.105 0.000 1.056 169 V CA 2.130 64.332 62.300 -0.164 0.000 1.022 169 V CB -0.658 31.114 31.823 -0.084 0.000 0.641 169 V HN 0.257 nan 8.190 nan 0.000 0.445 170 S N -0.288 115.363 115.700 -0.081 0.000 2.370 170 S HA -0.181 4.290 4.470 0.001 0.000 0.226 170 S C 1.860 176.414 174.600 -0.077 0.000 1.033 170 S CA 1.879 60.070 58.200 -0.015 0.000 1.011 170 S CB -0.414 62.781 63.200 -0.009 0.000 0.852 170 S HN 0.495 nan 8.310 nan 0.000 0.457 171 I N 1.532 121.993 120.570 -0.183 0.000 2.142 171 I HA -0.247 3.923 4.170 0.001 0.000 0.240 171 I C 2.696 178.635 176.117 -0.298 0.000 1.078 171 I CA 1.222 62.389 61.300 -0.221 0.000 1.343 171 I CB -0.488 37.368 38.000 -0.241 0.000 1.046 171 I HN 0.281 nan 8.210 nan 0.000 0.405 172 A N 0.209 122.871 122.820 -0.262 0.000 1.908 172 A HA -0.171 4.149 4.320 0.001 0.000 0.218 172 A C 2.400 179.871 177.584 -0.188 0.000 1.181 172 A CA 1.981 53.860 52.037 -0.263 0.000 0.627 172 A CB -1.016 17.980 19.000 -0.006 0.000 0.818 172 A HN 0.263 nan 8.150 nan 0.000 0.445 173 V N 0.209 120.067 119.914 -0.094 0.000 2.261 173 V HA -0.281 3.840 4.120 0.001 0.000 0.246 173 V C 2.430 178.496 176.094 -0.046 0.000 1.047 173 V CA 2.075 64.352 62.300 -0.038 0.000 1.015 173 V CB -0.763 31.056 31.823 -0.007 0.000 0.642 173 V HN 0.576 nan 8.190 nan 0.000 0.446 174 I N -0.372 120.169 120.570 -0.050 0.000 2.208 174 I HA -0.287 3.883 4.170 0.001 0.000 0.245 174 I C 2.597 178.659 176.117 -0.092 0.000 1.097 174 I CA 1.748 63.028 61.300 -0.033 0.000 1.363 174 I CB -0.434 37.570 38.000 0.006 0.000 1.051 174 I HN 0.292 nan 8.210 nan 0.000 0.413 175 K N 0.593 120.847 120.400 -0.244 0.000 2.057 175 K HA -0.104 4.216 4.320 0.001 0.000 0.206 175 K C 2.198 178.725 176.600 -0.122 0.000 1.050 175 K CA 1.434 57.520 56.287 -0.334 0.000 0.935 175 K CB -0.478 31.465 32.500 -0.929 0.000 0.715 175 K HN 0.446 nan 8.250 nan 0.000 0.439 176 G N 1.481 110.237 108.800 -0.074 0.000 2.418 176 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 176 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 176 G C 1.382 176.341 174.900 0.098 0.000 1.158 176 G CA 0.411 45.577 45.100 0.110 0.000 0.771 176 G HN 0.025 nan 8.290 nan 0.000 0.545 177 L N 1.173 122.427 121.223 0.051 0.000 2.046 177 L HA -0.019 4.322 4.340 0.001 0.000 0.208 177 L C 3.120 180.012 176.870 0.037 0.000 1.077 177 L CA 1.847 56.715 54.840 0.047 0.000 0.747 177 L CB -1.354 40.731 42.059 0.042 0.000 0.896 177 L HN 0.184 nan 8.230 nan 0.000 0.432 178 T N -1.643 112.934 114.554 0.038 0.000 2.708 178 T HA -0.265 4.086 4.350 0.001 0.000 0.266 178 T C 1.769 176.499 174.700 0.050 0.000 1.037 178 T CA 1.631 63.751 62.100 0.034 0.000 1.146 178 T CB -0.511 68.373 68.868 0.027 0.000 0.865 178 T HN 0.329 nan 8.240 nan 0.000 0.435 179 Y N 1.893 122.194 120.300 0.002 0.000 2.128 179 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 179 Y C 2.012 177.932 175.900 0.034 0.000 1.154 179 Y CA 1.216 59.334 58.100 0.030 0.000 1.149 179 Y CB -0.585 37.916 38.460 0.068 0.000 0.976 179 Y HN 0.122 nan 8.280 nan 0.000 0.505 180 L N -0.235 120.946 121.223 -0.069 0.000 2.046 180 L HA -0.227 4.113 4.340 0.001 0.000 0.208 180 L C 2.872 179.666 176.870 -0.126 0.000 1.077 180 L CA 1.493 56.241 54.840 -0.153 0.000 0.747 180 L CB -0.580 41.367 42.059 -0.187 0.000 0.896 180 L HN 0.169 nan 8.230 nan 0.000 0.432 181 R N 0.278 120.727 120.500 -0.086 0.000 2.062 181 R HA -0.151 4.190 4.340 0.001 0.000 0.231 181 R C 2.188 178.422 176.300 -0.109 0.000 1.136 181 R CA 1.681 57.740 56.100 -0.068 0.000 0.948 181 R CB -0.133 30.148 30.300 -0.031 0.000 0.845 181 R HN 0.451 nan 8.270 nan 0.000 0.430 182 E N -0.114 120.008 120.200 -0.130 0.000 2.047 182 E HA -0.150 4.200 4.350 0.001 0.000 0.191 182 E C 1.896 178.357 176.600 -0.232 0.000 0.987 182 E CA 1.005 57.322 56.400 -0.138 0.000 0.799 182 E CB 0.147 29.791 29.700 -0.093 0.000 0.752 182 E HN 0.096 nan 8.360 nan 0.000 0.449 183 K N -0.333 119.824 120.400 -0.406 0.000 2.323 183 K HA 0.072 4.392 4.320 0.001 0.000 0.197 183 K C 1.338 177.417 176.600 -0.868 0.000 1.043 183 K CA 0.798 56.708 56.287 -0.628 0.000 0.997 183 K CB 0.345 32.321 32.500 -0.874 0.000 0.807 183 K HN 0.280 nan 8.250 nan 0.000 0.497 184 H N 0.222 119.120 119.070 -0.285 0.000 3.058 184 H HA 0.246 4.803 4.556 0.001 0.000 0.266 184 H C -0.309 174.952 175.328 -0.112 0.000 1.135 184 H CA -0.126 55.816 56.048 -0.176 0.000 1.174 184 H CB 0.819 30.473 29.762 -0.179 0.000 1.581 184 H HN 0.017 nan 8.280 nan 0.000 0.553 185 K N 1.049 121.411 120.400 -0.064 0.000 3.035 185 K HA -0.179 4.142 4.320 0.001 0.000 0.262 185 K C -0.293 176.302 176.600 -0.008 0.000 1.024 185 K CA 0.790 57.053 56.287 -0.040 0.000 0.748 185 K CB -1.843 30.633 32.500 -0.040 0.000 1.247 185 K HN 0.450 nan 8.250 nan 0.000 0.482 186 I N -3.051 117.520 120.570 0.001 0.000 2.828 186 I HA 0.508 4.678 4.170 0.001 0.000 0.302 186 I C 0.233 176.364 176.117 0.024 0.000 1.101 186 I CA -1.550 59.762 61.300 0.019 0.000 1.031 186 I CB 1.752 39.777 38.000 0.041 0.000 1.231 186 I HN 0.032 nan 8.210 nan 0.000 0.427 187 M N 2.802 122.437 119.600 0.058 0.000 2.247 187 M HA 0.348 4.829 4.480 0.001 0.000 0.326 187 M C 0.601 176.991 176.300 0.150 0.000 1.134 187 M CA -0.097 55.266 55.300 0.104 0.000 1.136 187 M CB 0.977 33.652 32.600 0.126 0.000 1.454 187 M HN 0.773 nan 8.290 nan 0.000 0.467 188 H N 2.243 121.372 119.070 0.099 0.000 2.284 188 H HA 0.039 4.596 4.556 0.001 0.000 0.304 188 H C 0.682 176.118 175.328 0.180 0.000 1.069 188 H CA 2.576 58.719 56.048 0.158 0.000 1.327 188 H CB 0.313 30.150 29.762 0.124 0.000 1.387 188 H HN 0.962 nan 8.280 nan 0.000 0.498 189 R N -1.020 119.724 120.500 0.407 0.000 3.426 189 R HA -0.162 4.178 4.340 0.001 0.000 0.478 189 R C -0.565 175.915 176.300 0.300 0.000 0.673 189 R CA 1.210 57.492 56.100 0.303 0.000 1.455 189 R CB -1.356 29.083 30.300 0.232 0.000 2.122 189 R HN 0.364 nan 8.270 nan 0.000 0.418 190 D N 0.232 120.933 120.400 0.502 0.000 3.100 190 D HA 0.182 4.822 4.640 0.001 0.000 0.350 190 D C -0.965 175.354 176.300 0.031 0.000 1.310 190 D CA -0.098 54.068 54.000 0.277 0.000 0.741 190 D CB 0.813 41.769 40.800 0.260 0.000 1.248 190 D HN -0.015 nan 8.370 nan 0.000 0.527 191 V N 2.532 122.326 119.914 -0.200 0.000 2.508 191 V HA 0.427 4.548 4.120 0.001 0.000 0.281 191 V C 0.397 176.341 176.094 -0.250 0.000 1.041 191 V CA 0.282 62.364 62.300 -0.364 0.000 1.016 191 V CB 0.713 32.360 31.823 -0.293 0.000 0.984 191 V HN 0.371 nan 8.190 nan 0.000 0.478 192 K N 3.672 123.881 120.400 -0.318 0.000 2.736 192 K HA 0.380 4.700 4.320 0.001 0.000 0.290 192 K C -3.019 173.387 176.600 -0.323 0.000 1.033 192 K CA -1.398 54.549 56.287 -0.567 0.000 0.852 192 K CB 1.081 32.988 32.500 -0.989 0.000 1.494 192 K HN 0.101 nan 8.250 nan 0.000 0.378 193 P HA -0.225 nan 4.420 nan 0.000 0.218 193 P C 1.228 178.503 177.300 -0.042 0.000 1.148 193 P CA 1.889 64.936 63.100 -0.088 0.000 0.822 193 P CB 0.082 31.771 31.700 -0.019 0.000 0.784 194 S N -1.935 113.726 115.700 -0.065 0.000 2.481 194 S HA -0.021 4.450 4.470 0.001 0.000 0.231 194 S C 1.481 176.086 174.600 0.008 0.000 0.996 194 S CA 0.672 58.865 58.200 -0.012 0.000 0.942 194 S CB -0.928 62.267 63.200 -0.008 0.000 0.768 194 S HN 0.044 nan 8.310 nan 0.000 0.520 195 N N 1.013 119.711 118.700 -0.003 0.000 2.230 195 N HA 0.370 5.111 4.740 0.001 0.000 0.202 195 N C -0.650 174.908 175.510 0.080 0.000 1.119 195 N CA 0.093 53.180 53.050 0.062 0.000 0.851 195 N CB 0.315 38.867 38.487 0.109 0.000 0.990 195 N HN 0.519 nan 8.380 nan 0.000 0.497 196 I N 1.687 122.283 120.570 0.043 0.000 2.354 196 I HA 0.284 4.455 4.170 0.001 0.000 0.286 196 I C -0.340 175.823 176.117 0.077 0.000 1.007 196 I CA -0.490 60.846 61.300 0.060 0.000 1.167 196 I CB 1.219 39.237 38.000 0.031 0.000 1.320 196 I HN -0.310 nan 8.210 nan 0.000 0.458 197 L N 6.984 128.259 121.223 0.087 0.000 2.344 197 L HA 0.793 5.134 4.340 0.001 0.000 0.272 197 L C -0.152 176.780 176.870 0.103 0.000 1.035 197 L CA -1.075 53.818 54.840 0.088 0.000 0.807 197 L CB 1.833 43.935 42.059 0.073 0.000 1.237 197 L HN 0.391 nan 8.230 nan 0.000 0.442 198 V N -0.987 119.004 119.914 0.128 0.000 3.040 198 V HA 0.770 4.891 4.120 0.001 0.000 0.312 198 V C -1.129 175.050 176.094 0.142 0.000 1.115 198 V CA -0.626 61.796 62.300 0.203 0.000 0.998 198 V CB 1.999 34.072 31.823 0.415 0.000 1.042 198 V HN 0.980 nan 8.190 nan 0.000 0.433 199 N N 0.047 118.849 118.700 0.171 0.000 2.774 199 N HA 0.418 5.159 4.740 0.001 0.000 0.264 199 N C 0.479 176.050 175.510 0.102 0.000 1.415 199 N CA -0.185 52.914 53.050 0.081 0.000 0.815 199 N CB 1.245 39.746 38.487 0.025 0.000 1.514 199 N HN 0.835 nan 8.380 nan 0.000 0.523 200 S N -0.758 114.967 115.700 0.042 0.000 2.515 200 S HA -0.020 4.451 4.470 0.001 0.000 0.231 200 S C 1.100 175.730 174.600 0.051 0.000 0.987 200 S CA 0.301 58.517 58.200 0.027 0.000 0.936 200 S CB -0.412 62.793 63.200 0.008 0.000 0.766 200 S HN 0.597 nan 8.310 nan 0.000 0.528 201 R N 0.962 121.503 120.500 0.069 0.000 2.323 201 R HA 0.235 4.576 4.340 0.001 0.000 0.198 201 R C 1.448 177.824 176.300 0.127 0.000 0.988 201 R CA 0.408 56.554 56.100 0.076 0.000 1.041 201 R CB -0.420 29.912 30.300 0.053 0.000 0.926 201 R HN 0.577 nan 8.270 nan 0.000 0.476 202 G N 1.412 110.345 108.800 0.221 0.000 2.147 202 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 202 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 202 G C -0.376 174.695 174.900 0.285 0.000 1.005 202 G CA -0.109 45.257 45.100 0.444 0.000 0.713 202 G HN 0.402 nan 8.290 nan 0.000 0.515 203 E N -0.469 119.836 120.200 0.175 0.000 2.301 203 E HA 0.604 4.955 4.350 0.001 0.000 0.275 203 E C 0.287 176.909 176.600 0.037 0.000 1.030 203 E CA -0.387 56.042 56.400 0.049 0.000 0.852 203 E CB 1.270 30.975 29.700 0.009 0.000 1.060 203 E HN 0.402 nan 8.360 nan 0.000 0.401 204 I N 2.936 123.481 120.570 -0.042 0.000 2.447 204 I HA 0.350 4.520 4.170 0.001 0.000 0.287 204 I C -0.441 175.706 176.117 0.050 0.000 1.023 204 I CA -0.668 60.607 61.300 -0.041 0.000 1.083 204 I CB 1.134 39.021 38.000 -0.188 0.000 1.245 204 I HN 0.275 nan 8.210 nan 0.000 0.434 205 K N 6.601 127.042 120.400 0.068 0.000 2.508 205 K HA 0.649 4.969 4.320 0.001 0.000 0.260 205 K C -1.384 175.295 176.600 0.132 0.000 0.949 205 K CA -0.922 55.424 56.287 0.099 0.000 0.834 205 K CB 2.995 35.534 32.500 0.065 0.000 1.365 205 K HN 0.407 nan 8.250 nan 0.000 0.437 206 L N 1.921 123.255 121.223 0.185 0.000 2.334 206 L HA 0.505 4.846 4.340 0.001 0.000 0.277 206 L C 0.299 177.400 176.870 0.385 0.000 1.075 206 L CA -0.730 54.284 54.840 0.289 0.000 0.804 206 L CB 0.807 43.068 42.059 0.336 0.000 1.174 206 L HN 0.852 nan 8.230 nan 0.000 0.438 207 C N -1.137 118.389 119.300 0.375 0.000 3.235 207 C HA 0.600 5.061 4.460 0.001 0.000 0.351 207 C C -0.203 174.871 174.990 0.140 0.000 1.520 207 C CA -0.693 58.459 59.018 0.223 0.000 1.474 207 C CB 1.746 29.541 27.740 0.090 0.000 2.019 207 C HN 0.924 nan 8.230 nan 0.000 0.446 208 D N 0.027 120.301 120.400 -0.209 0.000 2.870 208 D HA -0.139 4.502 4.640 0.001 0.000 0.228 208 D C -0.322 175.809 176.300 -0.281 0.000 1.147 208 D CA 1.677 55.559 54.000 -0.196 0.000 0.757 208 D CB -1.697 39.107 40.800 0.006 0.000 1.091 208 D HN 0.751 nan 8.370 nan 0.000 0.429 209 F N -1.508 118.176 119.950 -0.443 0.000 2.370 209 F HA 0.634 5.162 4.527 0.001 0.000 0.319 209 F C 1.519 177.156 175.800 -0.271 0.000 1.129 209 F CA -1.090 56.508 58.000 -0.669 0.000 1.109 209 F CB 0.684 39.195 39.000 -0.815 0.000 1.262 209 F HN -0.136 nan 8.300 nan 0.000 0.534 210 G N 0.866 109.684 108.800 0.030 0.000 3.003 210 G HA2 0.332 4.293 3.960 0.001 0.000 0.266 210 G HA3 0.332 4.293 3.960 0.001 0.000 0.266 210 G C 0.636 175.571 174.900 0.058 0.000 0.755 210 G CA -0.011 45.108 45.100 0.032 0.000 2.061 210 G HN 0.715 nan 8.290 nan 0.000 0.599 211 V N -0.244 119.672 119.914 0.003 0.000 2.719 211 V HA 0.083 4.204 4.120 0.001 0.000 0.252 211 V C 1.456 177.535 176.094 -0.025 0.000 1.065 211 V CA 1.050 63.360 62.300 0.016 0.000 1.086 211 V CB -0.220 31.552 31.823 -0.085 0.000 0.700 211 V HN 0.482 nan 8.190 nan 0.000 0.467 212 S N 0.594 116.265 115.700 -0.047 0.000 2.530 212 S HA 0.620 5.091 4.470 0.001 0.000 0.322 212 S C 1.185 175.775 174.600 -0.018 0.000 1.085 212 S CA 0.006 58.183 58.200 -0.038 0.000 1.096 212 S CB 1.292 64.459 63.200 -0.055 0.000 0.988 212 S HN 0.419 nan 8.310 nan 0.000 0.466 213 G N 3.158 111.954 108.800 -0.007 0.000 2.418 213 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 213 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 213 G C 1.200 176.098 174.900 -0.003 0.000 1.158 213 G CA 1.046 46.146 45.100 0.000 0.000 0.771 213 G HN 0.661 nan 8.290 nan 0.000 0.545 214 Q N -0.271 119.523 119.800 -0.009 0.000 2.119 214 Q HA 0.014 4.355 4.340 0.001 0.000 0.201 214 Q C 2.330 178.321 176.000 -0.015 0.000 0.972 214 Q CA 0.907 56.703 55.803 -0.012 0.000 0.847 214 Q CB -0.498 28.231 28.738 -0.015 0.000 0.903 214 Q HN 0.369 nan 8.270 nan 0.000 0.433 215 L N -0.169 121.042 121.223 -0.021 0.000 2.093 215 L HA -0.041 4.300 4.340 0.001 0.000 0.208 215 L C 1.943 178.803 176.870 -0.015 0.000 1.085 215 L CA 1.455 56.279 54.840 -0.026 0.000 0.755 215 L CB -0.560 41.474 42.059 -0.042 0.000 0.904 215 L HN 0.344 nan 8.230 nan 0.000 0.435 216 I N -0.382 120.185 120.570 -0.006 0.000 2.118 216 I HA -0.356 3.815 4.170 0.001 0.000 0.241 216 I C 2.123 178.251 176.117 0.017 0.000 1.070 216 I CA 1.648 62.957 61.300 0.014 0.000 1.327 216 I CB -0.627 37.391 38.000 0.030 0.000 1.034 216 I HN 0.268 nan 8.210 nan 0.000 0.405 217 D N 0.679 121.086 120.400 0.011 0.000 2.092 217 D HA -0.154 4.487 4.640 0.001 0.000 0.193 217 D C 2.392 178.694 176.300 0.003 0.000 0.994 217 D CA 1.597 55.603 54.000 0.010 0.000 0.828 217 D CB -0.338 40.464 40.800 0.004 0.000 0.963 217 D HN 0.179 nan 8.370 nan 0.000 0.450 218 S N -0.080 115.616 115.700 -0.007 0.000 2.419 218 S HA -0.067 4.403 4.470 0.001 0.000 0.233 218 S C 1.886 176.479 174.600 -0.011 0.000 1.016 218 S CA 0.687 58.879 58.200 -0.014 0.000 0.974 218 S CB -0.022 63.163 63.200 -0.026 0.000 0.786 218 S HN 0.267 nan 8.310 nan 0.000 0.492 219 M N 0.980 120.577 119.600 -0.005 0.000 2.447 219 M HA 0.203 4.684 4.480 0.001 0.000 0.264 219 M C 1.065 177.371 176.300 0.010 0.000 1.095 219 M CA 0.161 55.462 55.300 0.000 0.000 1.125 219 M CB -1.281 31.321 32.600 0.002 0.000 1.389 219 M HN 0.172 nan 8.290 nan 0.000 0.459 220 A N 3.785 126.614 122.820 0.015 0.000 2.520 220 A HA 0.332 4.653 4.320 0.001 0.000 0.245 220 A C 0.699 178.293 177.584 0.016 0.000 1.072 220 A CA 0.392 52.443 52.037 0.022 0.000 0.761 220 A CB -0.371 18.648 19.000 0.031 0.000 1.004 220 A HN 0.808 nan 8.150 nan 0.000 0.499 226 T N -2.410 112.090 114.554 -0.090 0.000 3.085 226 T HA 0.476 4.827 4.350 0.001 0.000 0.264 226 T C 0.551 175.118 174.700 -0.221 0.000 1.019 226 T CA 0.096 62.131 62.100 -0.109 0.000 0.910 226 T CB -0.097 68.721 68.868 -0.083 0.000 1.059 226 T HN 1.102 nan 8.240 nan 0.000 0.542 227 R N -0.973 119.342 120.500 -0.309 0.000 2.634 227 R HA 0.721 5.062 4.340 0.001 0.000 0.263 227 R C -1.803 174.218 176.300 -0.466 0.000 1.060 227 R CA -0.758 54.955 56.100 -0.645 0.000 0.898 227 R CB 1.143 30.736 30.300 -1.178 0.000 1.253 227 R HN -0.007 nan 8.270 nan 0.000 0.461 228 S N 1.127 116.563 115.700 -0.439 0.000 2.541 228 S HA 0.501 4.972 4.470 0.001 0.000 0.280 228 S C -1.159 173.303 174.600 -0.229 0.000 1.112 228 S CA -0.597 57.486 58.200 -0.195 0.000 0.925 228 S CB 1.057 64.230 63.200 -0.045 0.000 1.067 228 S HN 0.660 nan 8.310 nan 0.000 0.479 229 Y N 2.254 122.662 120.300 0.181 0.000 2.584 229 Y HA 0.432 4.982 4.550 0.001 0.000 0.254 229 Y C 0.719 176.778 175.900 0.266 0.000 1.177 229 Y CA -0.301 57.951 58.100 0.253 0.000 1.216 229 Y CB 0.305 38.864 38.460 0.166 0.000 1.172 229 Y HN 0.374 nan 8.280 nan 0.000 0.529 230 M N 0.998 120.733 119.600 0.226 0.000 2.211 230 M HA 0.192 4.673 4.480 0.001 0.000 0.356 230 M C 0.643 176.852 176.300 -0.151 0.000 1.216 230 M CA -0.338 54.985 55.300 0.038 0.000 1.134 230 M CB 0.953 33.516 32.600 -0.062 0.000 1.564 230 M HN 0.220 nan 8.290 nan 0.000 0.463 231 S N 3.011 118.501 115.700 -0.350 0.000 2.593 231 S HA 0.235 4.706 4.470 0.001 0.000 0.269 231 S C -2.115 172.056 174.600 -0.714 0.000 1.334 231 S CA -1.144 56.517 58.200 -0.898 0.000 1.015 231 S CB 0.338 63.241 63.200 -0.495 0.000 0.912 231 S HN 0.451 nan 8.310 nan 0.000 0.541 232 P HA -0.200 nan 4.420 nan 0.000 0.216 232 P C 1.763 178.880 177.300 -0.306 0.000 1.153 232 P CA 1.605 64.392 63.100 -0.521 0.000 0.858 232 P CB -0.113 31.273 31.700 -0.524 0.000 0.789 233 E N 0.655 120.702 120.200 -0.255 0.000 2.077 233 E HA -0.238 4.112 4.350 0.001 0.000 0.193 233 E C 2.184 178.742 176.600 -0.071 0.000 0.989 233 E CA 1.277 57.617 56.400 -0.102 0.000 0.800 233 E CB -0.941 28.753 29.700 -0.011 0.000 0.746 233 E HN 0.195 nan 8.360 nan 0.000 0.452 234 R N 0.805 121.196 120.500 -0.182 0.000 2.092 234 R HA -0.018 4.323 4.340 0.001 0.000 0.231 234 R C 2.736 178.890 176.300 -0.243 0.000 1.119 234 R CA 0.961 56.845 56.100 -0.361 0.000 0.970 234 R CB -0.250 29.581 30.300 -0.781 0.000 0.864 234 R HN 0.224 nan 8.270 nan 0.000 0.440 235 L N 0.332 121.428 121.223 -0.212 0.000 2.191 235 L HA -0.186 4.155 4.340 0.001 0.000 0.212 235 L C 2.083 178.900 176.870 -0.089 0.000 1.103 235 L CA 1.443 56.199 54.840 -0.141 0.000 0.769 235 L CB -0.191 41.780 42.059 -0.147 0.000 0.908 235 L HN 0.336 nan 8.230 nan 0.000 0.438 236 Q N -1.142 118.605 119.800 -0.088 0.000 2.384 236 Q HA 0.238 4.578 4.340 0.001 0.000 0.207 236 Q C 0.755 176.723 176.000 -0.053 0.000 0.904 236 Q CA 0.371 56.136 55.803 -0.063 0.000 0.933 236 Q CB 1.041 29.736 28.738 -0.071 0.000 1.077 236 Q HN 0.505 nan 8.270 nan 0.000 0.522 237 G N -0.437 108.347 108.800 -0.026 0.000 2.335 237 G HA2 -0.007 3.953 3.960 0.001 0.000 0.291 237 G HA3 -0.007 3.953 3.960 0.001 0.000 0.291 237 G C 0.104 175.070 174.900 0.110 0.000 1.261 237 G CA 0.030 45.117 45.100 -0.021 0.000 0.871 237 G HN -0.021 nan 8.290 nan 0.000 0.491 238 T N -2.153 112.442 114.554 0.069 0.000 3.113 238 T HA 0.122 4.473 4.350 0.001 0.000 0.256 238 T C 0.562 175.396 174.700 0.223 0.000 1.131 238 T CA 0.912 63.112 62.100 0.168 0.000 1.074 238 T CB -0.177 68.749 68.868 0.096 0.000 0.944 238 T HN 0.373 nan 8.240 nan 0.000 0.516 239 H N 2.422 121.542 119.070 0.083 0.000 2.998 239 H HA 0.420 4.976 4.556 0.001 0.000 0.241 239 H C -0.568 174.820 175.328 0.100 0.000 1.852 239 H CA -1.561 54.504 56.048 0.028 0.000 1.419 239 H CB -1.348 28.425 29.762 0.019 0.000 1.793 239 H HN 0.701 nan 8.280 nan 0.000 0.553 240 Y N -1.690 118.663 120.300 0.089 0.000 2.615 240 Y HA 0.699 5.249 4.550 0.001 0.000 0.341 240 Y C -0.365 175.556 175.900 0.034 0.000 1.089 240 Y CA -1.098 57.027 58.100 0.041 0.000 1.049 240 Y CB 1.260 39.732 38.460 0.020 0.000 1.296 240 Y HN 0.180 nan 8.280 nan 0.000 0.470 241 S N -0.272 115.504 115.700 0.127 0.000 3.497 241 S HA 0.281 4.752 4.470 0.001 0.000 0.319 241 S C 0.732 175.412 174.600 0.134 0.000 1.195 241 S CA 0.063 58.284 58.200 0.035 0.000 1.118 241 S CB 0.300 63.482 63.200 -0.031 0.000 1.495 241 S HN 1.534 nan 8.310 nan 0.000 0.655 242 V N 1.745 121.706 119.914 0.079 0.000 2.439 242 V HA -0.153 3.967 4.120 0.001 0.000 0.253 242 V C 2.166 178.318 176.094 0.098 0.000 1.074 242 V CA 2.296 64.649 62.300 0.088 0.000 1.076 242 V CB -1.283 30.570 31.823 0.050 0.000 0.664 242 V HN 0.702 nan 8.190 nan 0.000 0.461 243 Q N 0.484 120.337 119.800 0.088 0.000 2.181 243 Q HA -0.164 4.177 4.340 0.001 0.000 0.205 243 Q C 2.576 178.653 176.000 0.127 0.000 0.980 243 Q CA 1.968 57.824 55.803 0.089 0.000 0.862 243 Q CB -0.755 28.025 28.738 0.069 0.000 0.905 243 Q HN 0.761 nan 8.270 nan 0.000 0.429 244 S N 0.991 116.786 115.700 0.157 0.000 2.374 244 S HA -0.167 4.304 4.470 0.001 0.000 0.227 244 S C 1.283 175.992 174.600 0.183 0.000 1.037 244 S CA 1.369 59.665 58.200 0.159 0.000 1.024 244 S CB -0.087 63.224 63.200 0.186 0.000 0.861 244 S HN 0.330 nan 8.310 nan 0.000 0.456 245 D N 0.922 121.418 120.400 0.159 0.000 2.182 245 D HA -0.074 4.566 4.640 0.001 0.000 0.201 245 D C 1.824 178.184 176.300 0.099 0.000 0.986 245 D CA 0.717 54.793 54.000 0.126 0.000 0.847 245 D CB -0.207 40.661 40.800 0.114 0.000 0.942 245 D HN 0.353 nan 8.370 nan 0.000 0.467 246 I N 0.237 120.866 120.570 0.098 0.000 2.286 246 I HA -0.195 3.976 4.170 0.001 0.000 0.245 246 I C 2.382 178.526 176.117 0.044 0.000 1.104 246 I CA 0.613 61.937 61.300 0.040 0.000 1.397 246 I CB -1.156 36.851 38.000 0.012 0.000 1.072 246 I HN 0.270 nan 8.210 nan 0.000 0.417 247 W N 2.368 123.645 121.300 -0.038 0.000 2.335 247 W HA -0.241 4.420 4.660 0.001 0.000 0.311 247 W C 2.514 179.034 176.519 0.001 0.000 1.213 247 W CA 2.029 59.354 57.345 -0.033 0.000 1.274 247 W CB -0.437 29.012 29.460 -0.018 0.000 1.148 247 W HN 0.110 nan 8.180 nan 0.000 0.498 248 S N 1.167 117.038 115.700 0.285 0.000 2.359 248 S HA -0.304 4.167 4.470 0.001 0.000 0.224 248 S C 1.931 176.554 174.600 0.039 0.000 1.035 248 S CA 1.896 60.225 58.200 0.214 0.000 1.018 248 S CB -0.865 62.455 63.200 0.201 0.000 0.876 248 S HN 0.416 nan 8.310 nan 0.000 0.448 249 M N 1.744 121.340 119.600 -0.008 0.000 2.080 249 M HA -0.120 4.360 4.480 0.001 0.000 0.260 249 M C 2.171 178.431 176.300 -0.067 0.000 1.068 249 M CA 1.966 57.248 55.300 -0.031 0.000 1.109 249 M CB -0.820 31.776 32.600 -0.008 0.000 1.342 249 M HN 0.407 nan 8.290 nan 0.000 0.405 250 G N 0.650 109.345 108.800 -0.176 0.000 2.446 250 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 250 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 250 G C 1.319 176.030 174.900 -0.314 0.000 1.168 250 G CA 1.089 46.017 45.100 -0.287 0.000 0.771 250 G HN 0.459 nan 8.290 nan 0.000 0.551 251 L N 1.195 122.190 121.223 -0.381 0.000 2.017 251 L HA -0.018 4.323 4.340 0.001 0.000 0.208 251 L C 3.056 179.904 176.870 -0.037 0.000 1.073 251 L CA 2.291 56.961 54.840 -0.285 0.000 0.745 251 L CB -0.588 41.323 42.059 -0.248 0.000 0.894 251 L HN 0.203 nan 8.230 nan 0.000 0.432 252 S N -0.391 115.354 115.700 0.076 0.000 2.387 252 S HA -0.220 4.251 4.470 0.001 0.000 0.230 252 S C 1.935 176.562 174.600 0.043 0.000 1.035 252 S CA 1.846 60.098 58.200 0.087 0.000 1.014 252 S CB -0.551 62.636 63.200 -0.022 0.000 0.836 252 S HN 0.436 nan 8.310 nan 0.000 0.466 253 L N 0.782 122.009 121.223 0.007 0.000 2.109 253 L HA -0.037 4.304 4.340 0.001 0.000 0.207 253 L C 2.347 179.183 176.870 -0.056 0.000 1.086 253 L CA 0.673 55.539 54.840 0.044 0.000 0.760 253 L CB -0.566 41.568 42.059 0.124 0.000 0.910 253 L HN 0.192 nan 8.230 nan 0.000 0.437 254 V N 0.058 119.867 119.914 -0.175 0.000 2.343 254 V HA -0.305 3.816 4.120 0.001 0.000 0.247 254 V C 2.478 178.501 176.094 -0.117 0.000 1.051 254 V CA 2.058 64.208 62.300 -0.250 0.000 1.036 254 V CB -0.479 31.162 31.823 -0.303 0.000 0.654 254 V HN 0.530 nan 8.190 nan 0.000 0.451 255 E N -0.076 120.098 120.200 -0.042 0.000 2.058 255 E HA -0.264 4.086 4.350 0.001 0.000 0.194 255 E C 2.234 178.887 176.600 0.089 0.000 0.997 255 E CA 1.827 58.255 56.400 0.046 0.000 0.801 255 E CB -0.171 29.625 29.700 0.161 0.000 0.746 255 E HN 0.552 nan 8.360 nan 0.000 0.450 256 M N 0.037 119.694 119.600 0.095 0.000 2.254 256 M HA -0.052 4.429 4.480 0.001 0.000 0.265 256 M C 2.406 178.801 176.300 0.158 0.000 1.066 256 M CA 1.185 56.563 55.300 0.130 0.000 1.123 256 M CB -0.015 32.662 32.600 0.129 0.000 1.388 256 M HN 0.226 nan 8.290 nan 0.000 0.425 257 A N -0.601 122.285 122.820 0.109 0.000 1.930 257 A HA -0.057 4.264 4.320 0.001 0.000 0.217 257 A C 2.135 179.946 177.584 0.378 0.000 1.175 257 A CA 1.435 53.559 52.037 0.145 0.000 0.627 257 A CB -0.427 18.371 19.000 -0.337 0.000 0.815 257 A HN 0.319 nan 8.150 nan 0.000 0.443 258 V N -2.211 117.860 119.914 0.263 0.000 3.379 258 V HA 0.360 4.481 4.120 0.001 0.000 0.249 258 V C 1.713 177.919 176.094 0.186 0.000 1.184 258 V CA 1.181 63.702 62.300 0.368 0.000 1.106 258 V CB 0.322 32.282 31.823 0.229 0.000 0.826 258 V HN 1.060 nan 8.190 nan 0.000 0.465 259 G N 1.710 110.593 108.800 0.139 0.000 2.176 259 G HA2 -0.218 3.742 3.960 0.001 0.000 0.232 259 G HA3 -0.218 3.742 3.960 0.001 0.000 0.232 259 G C 0.251 175.198 174.900 0.079 0.000 0.986 259 G CA 0.218 45.377 45.100 0.098 0.000 0.643 259 G HN 0.756 nan 8.290 nan 0.000 0.522 260 R N -1.800 118.749 120.500 0.082 0.000 2.739 260 R HA 0.627 4.967 4.340 0.001 0.000 0.271 260 R C -0.165 176.197 176.300 0.103 0.000 1.010 260 R CA -1.184 54.971 56.100 0.091 0.000 0.897 260 R CB 0.829 31.165 30.300 0.061 0.000 1.236 260 R HN 0.491 nan 8.270 nan 0.000 0.466 261 Y N 3.898 124.209 120.300 0.018 0.000 2.802 261 Y HA 0.069 4.619 4.550 0.001 0.000 0.333 261 Y C -1.689 174.179 175.900 -0.053 0.000 1.244 261 Y CA -1.031 57.061 58.100 -0.013 0.000 1.558 261 Y CB 0.851 39.286 38.460 -0.041 0.000 1.233 261 Y HN 0.553 nan 8.280 nan 0.000 0.547 262 P HA 0.119 nan 4.420 nan 0.000 0.257 262 P C -0.597 176.419 177.300 -0.474 0.000 1.325 262 P CA 0.732 63.586 63.100 -0.411 0.000 0.850 262 P CB -0.011 31.486 31.700 -0.340 0.000 1.324 263 I N 2.862 123.026 120.570 -0.676 0.000 2.437 263 I HA 0.338 4.509 4.170 0.001 0.000 0.279 263 I C -2.502 173.444 176.117 -0.284 0.000 1.028 263 I CA -2.300 58.715 61.300 -0.474 0.000 1.142 263 I CB 2.310 40.072 38.000 -0.397 0.000 1.266 263 I HN -0.175 nan 8.210 nan 0.000 0.461 264 P HA 0.519 nan 4.420 nan 0.000 0.295 264 P C -2.736 174.380 177.300 -0.308 0.000 1.319 264 P CA -2.481 60.291 63.100 -0.548 0.000 0.940 264 P CB 0.898 32.371 31.700 -0.380 0.000 1.192 265 P HA 0.129 nan 4.420 nan 0.000 0.265 265 P C -2.270 174.992 177.300 -0.063 0.000 1.187 265 P CA -0.480 62.554 63.100 -0.109 0.000 0.766 265 P CB -1.294 30.391 31.700 -0.026 0.000 0.820 266 P HA 0.021 nan 4.420 nan 0.000 0.263 266 P C -0.388 176.922 177.300 0.017 0.000 1.195 266 P CA 0.192 63.296 63.100 0.007 0.000 0.762 266 P CB 0.103 31.833 31.700 0.051 0.000 0.799 267 D N 2.157 122.566 120.400 0.016 0.000 2.398 267 D HA 0.199 4.840 4.640 0.001 0.000 0.247 267 D C 1.348 177.667 176.300 0.032 0.000 1.227 267 D CA -0.420 53.592 54.000 0.021 0.000 0.980 267 D CB 0.121 40.931 40.800 0.016 0.000 1.106 267 D HN 0.230 nan 8.370 nan 0.000 0.493 268 A N 0.583 123.420 122.820 0.028 0.000 1.896 268 A HA -0.331 3.989 4.320 0.001 0.000 0.220 268 A C 2.016 179.622 177.584 0.037 0.000 1.206 268 A CA 2.558 54.614 52.037 0.031 0.000 0.647 268 A CB -0.997 18.016 19.000 0.023 0.000 0.828 268 A HN 0.572 nan 8.150 nan 0.000 0.455 269 K N -0.229 120.188 120.400 0.028 0.000 2.057 269 K HA -0.107 4.214 4.320 0.001 0.000 0.207 269 K C 1.982 178.600 176.600 0.029 0.000 1.049 269 K CA 1.761 58.063 56.287 0.025 0.000 0.931 269 K CB -0.231 32.280 32.500 0.017 0.000 0.714 269 K HN 0.689 nan 8.250 nan 0.000 0.440 270 E N -0.108 120.111 120.200 0.032 0.000 2.106 270 E HA -0.163 4.188 4.350 0.001 0.000 0.192 270 E C 1.962 178.598 176.600 0.060 0.000 0.984 270 E CA 1.016 57.434 56.400 0.031 0.000 0.806 270 E CB -0.072 29.645 29.700 0.028 0.000 0.750 270 E HN 0.246 nan 8.360 nan 0.000 0.458 271 L N 0.843 122.128 121.223 0.103 0.000 2.027 271 L HA -0.185 4.156 4.340 0.001 0.000 0.206 271 L C 2.404 179.387 176.870 0.189 0.000 1.074 271 L CA 1.198 56.160 54.840 0.204 0.000 0.745 271 L CB -0.395 41.765 42.059 0.168 0.000 0.898 271 L HN 0.108 nan 8.230 nan 0.000 0.433 272 E N 0.160 120.423 120.200 0.105 0.000 2.070 272 E HA -0.294 4.057 4.350 0.001 0.000 0.197 272 E C 2.264 178.894 176.600 0.050 0.000 1.004 272 E CA 1.449 57.895 56.400 0.076 0.000 0.805 272 E CB -0.160 29.567 29.700 0.045 0.000 0.744 272 E HN 0.375 nan 8.360 nan 0.000 0.451 273 L N 0.499 121.736 121.223 0.024 0.000 2.240 273 L HA -0.081 4.259 4.340 0.001 0.000 0.211 273 L C 2.383 179.216 176.870 -0.062 0.000 1.106 273 L CA 0.659 55.492 54.840 -0.011 0.000 0.793 273 L CB 0.016 42.069 42.059 -0.010 0.000 0.927 273 L HN 0.260 nan 8.230 nan 0.000 0.446 274 M N -3.126 116.403 119.600 -0.117 0.000 2.466 274 M HA 0.176 4.657 4.480 0.001 0.000 0.265 274 M C 0.229 176.232 176.300 -0.495 0.000 1.122 274 M CA 0.690 55.792 55.300 -0.330 0.000 1.157 274 M CB -0.069 32.259 32.600 -0.453 0.000 1.352 274 M HN -0.161 nan 8.290 nan 0.000 0.464 308 M N 1.519 121.117 119.600 -0.003 0.000 2.243 308 M HA 0.513 4.994 4.480 0.001 0.000 0.341 308 M C 0.896 177.203 176.300 0.011 0.000 1.130 308 M CA -0.099 55.203 55.300 0.003 0.000 1.162 308 M CB 1.186 33.782 32.600 -0.006 0.000 1.497 308 M HN 0.659 nan 8.290 nan 0.000 0.456 309 A N 3.017 125.856 122.820 0.030 0.000 2.406 309 A HA 0.175 4.495 4.320 0.001 0.000 0.243 309 A C 0.940 178.557 177.584 0.053 0.000 1.082 309 A CA -0.365 51.700 52.037 0.048 0.000 0.786 309 A CB 0.231 19.276 19.000 0.075 0.000 1.029 309 A HN 0.991 nan 8.150 nan 0.000 0.495 310 I N 0.013 120.623 120.570 0.066 0.000 2.716 310 I HA -0.070 4.101 4.170 0.001 0.000 0.259 310 I C 1.756 177.928 176.117 0.092 0.000 1.172 310 I CA 1.019 62.352 61.300 0.054 0.000 1.478 310 I CB -0.322 37.697 38.000 0.031 0.000 1.104 310 I HN 0.878 nan 8.210 nan 0.000 0.439 311 F N 2.288 122.243 119.950 0.007 0.000 2.095 311 F HA -0.283 4.245 4.527 0.001 0.000 0.298 311 F C 2.425 178.243 175.800 0.030 0.000 1.104 311 F CA 2.265 60.272 58.000 0.012 0.000 1.232 311 F CB -0.399 38.605 39.000 0.007 0.000 0.987 311 F HN 0.121 nan 8.300 nan 0.000 0.475 312 E N 0.120 120.304 120.200 -0.027 0.000 2.086 312 E HA -0.310 4.041 4.350 0.001 0.000 0.200 312 E C 2.227 178.780 176.600 -0.078 0.000 1.012 312 E CA 1.805 58.158 56.400 -0.077 0.000 0.812 312 E CB -0.462 29.262 29.700 0.041 0.000 0.743 312 E HN 0.510 nan 8.360 nan 0.000 0.453 313 L N 0.350 121.550 121.223 -0.038 0.000 2.056 313 L HA -0.109 4.231 4.340 0.001 0.000 0.207 313 L C 2.130 179.000 176.870 -0.001 0.000 1.078 313 L CA 1.351 56.193 54.840 0.003 0.000 0.749 313 L CB -0.088 41.976 42.059 0.009 0.000 0.901 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 L N -0.853 120.317 121.223 -0.088 0.000 2.240 314 L HA -0.095 4.246 4.340 0.001 0.000 0.211 314 L C 2.038 178.798 176.870 -0.182 0.000 1.106 314 L CA 1.018 55.798 54.840 -0.100 0.000 0.793 314 L CB -0.624 41.387 42.059 -0.079 0.000 0.927 314 L HN 0.323 nan 8.230 nan 0.000 0.446 315 D N -0.395 119.785 120.400 -0.367 0.000 2.123 315 D HA -0.236 4.405 4.640 0.001 0.000 0.200 315 D C 2.086 178.269 176.300 -0.195 0.000 0.976 315 D CA 1.094 54.847 54.000 -0.412 0.000 0.831 315 D CB -0.016 40.332 40.800 -0.754 0.000 0.974 315 D HN 0.209 nan 8.370 nan 0.000 0.469 316 Y N 0.834 121.020 120.300 -0.190 0.000 2.053 316 Y HA -0.244 4.306 4.550 0.001 0.000 0.277 316 Y C 2.211 178.072 175.900 -0.064 0.000 1.159 316 Y CA 1.883 59.922 58.100 -0.101 0.000 1.125 316 Y CB -0.261 38.158 38.460 -0.068 0.000 0.969 316 Y HN 0.020 nan 8.280 nan 0.000 0.492 317 I N -0.676 120.006 120.570 0.186 0.000 2.151 317 I HA -0.335 3.835 4.170 0.001 0.000 0.243 317 I C 2.520 178.607 176.117 -0.049 0.000 1.080 317 I CA 1.787 63.161 61.300 0.124 0.000 1.339 317 I CB -0.730 37.316 38.000 0.076 0.000 1.039 317 I HN 0.343 nan 8.210 nan 0.000 0.409 318 V N -0.348 119.498 119.914 -0.113 0.000 2.591 318 V HA -0.041 4.080 4.120 0.001 0.000 0.249 318 V C 1.604 177.614 176.094 -0.140 0.000 1.053 318 V CA 1.827 64.037 62.300 -0.150 0.000 1.068 318 V CB -0.339 31.398 31.823 -0.143 0.000 0.689 318 V HN 0.411 nan 8.190 nan 0.000 0.462 319 N N -0.449 118.152 118.700 -0.164 0.000 2.197 319 N HA 0.194 4.935 4.740 0.001 0.000 0.201 319 N C 0.167 175.547 175.510 -0.217 0.000 1.148 319 N CA 0.068 53.019 53.050 -0.165 0.000 0.883 319 N CB 0.624 39.022 38.487 -0.148 0.000 1.012 319 N HN 0.572 nan 8.380 nan 0.000 0.507 320 E N 1.074 121.080 120.200 -0.323 0.000 2.232 320 E HA 0.440 4.791 4.350 0.001 0.000 0.264 320 E C -2.401 174.063 176.600 -0.226 0.000 0.973 320 E CA -1.930 54.206 56.400 -0.439 0.000 0.849 320 E CB 0.930 29.950 29.700 -1.134 0.000 1.198 320 E HN -0.039 nan 8.360 nan 0.000 0.407 321 P HA 0.195 nan 4.420 nan 0.000 0.274 321 P C -2.351 174.978 177.300 0.048 0.000 1.231 321 P CA -1.216 61.864 63.100 -0.033 0.000 0.790 321 P CB -0.506 31.176 31.700 -0.030 0.000 0.951 322 P HA 0.156 nan 4.420 nan 0.000 0.270 322 P C -2.280 175.026 177.300 0.010 0.000 1.223 322 P CA -0.987 62.181 63.100 0.113 0.000 0.785 322 P CB -0.982 30.767 31.700 0.081 0.000 0.923 323 P HA 0.301 nan 4.420 nan 0.000 0.273 323 P C -0.574 176.618 177.300 -0.181 0.000 1.250 323 P CA 0.006 63.034 63.100 -0.119 0.000 0.793 323 P CB 0.887 32.469 31.700 -0.196 0.000 1.011 324 K N -0.003 120.291 120.400 -0.176 0.000 2.542 324 K HA 0.360 4.680 4.320 0.001 0.000 0.259 324 K C -1.026 175.451 176.600 -0.205 0.000 0.932 324 K CA -0.941 55.234 56.287 -0.185 0.000 0.820 324 K CB 1.475 33.906 32.500 -0.114 0.000 1.345 324 K HN 0.169 nan 8.250 nan 0.000 0.432 325 L N 3.454 124.509 121.223 -0.280 0.000 2.461 325 L HA 0.243 4.583 4.340 0.001 0.000 0.272 325 L C -2.011 174.799 176.870 -0.100 0.000 1.197 325 L CA -1.492 53.181 54.840 -0.279 0.000 0.836 325 L CB -0.491 41.273 42.059 -0.492 0.000 1.105 325 L HN 0.513 nan 8.230 nan 0.000 0.477 326 P HA 0.043 nan 4.420 nan 0.000 0.267 326 P C -0.521 176.765 177.300 -0.022 0.000 1.200 326 P CA -0.041 63.038 63.100 -0.034 0.000 0.772 326 P CB 0.514 32.117 31.700 -0.161 0.000 0.855 327 S N 0.956 116.625 115.700 -0.051 0.000 2.646 327 S HA 0.587 5.057 4.470 0.001 0.000 0.276 327 S C 1.185 175.729 174.600 -0.093 0.000 1.222 327 S CA 0.601 58.773 58.200 -0.046 0.000 1.014 327 S CB 0.131 63.312 63.200 -0.032 0.000 0.991 327 S HN 0.830 nan 8.310 nan 0.000 0.533 328 G N 1.951 110.700 108.800 -0.086 0.000 3.400 328 G HA2 -0.289 3.672 3.960 0.001 0.000 0.209 328 G HA3 -0.289 3.672 3.960 0.001 0.000 0.209 328 G C 1.047 175.835 174.900 -0.187 0.000 1.411 328 G CA 0.588 45.619 45.100 -0.113 0.000 0.917 328 G HN 1.535 nan 8.290 nan 0.000 0.570 329 V N 1.183 120.879 119.914 -0.364 0.000 2.871 329 V HA 0.504 4.624 4.120 0.001 0.000 0.256 329 V C 0.759 176.383 176.094 -0.782 0.000 1.082 329 V CA 1.749 63.659 62.300 -0.650 0.000 1.105 329 V CB -0.410 30.742 31.823 -1.117 0.000 0.713 329 V HN 0.413 nan 8.190 nan 0.000 0.473 330 F N 0.736 120.622 119.950 -0.107 0.000 2.546 330 F HA 0.612 5.139 4.527 0.001 0.000 0.320 330 F C 0.715 176.533 175.800 0.031 0.000 1.076 330 F CA -0.449 57.555 58.000 0.008 0.000 0.928 330 F CB 1.535 40.536 39.000 0.002 0.000 1.189 330 F HN 0.023 nan 8.300 nan 0.000 0.465 331 S N 1.795 117.673 115.700 0.297 0.000 2.576 331 S HA 0.193 4.663 4.470 0.001 0.000 0.272 331 S C 0.920 175.626 174.600 0.176 0.000 1.352 331 S CA -0.576 57.741 58.200 0.195 0.000 1.021 331 S CB 0.488 63.815 63.200 0.211 0.000 0.887 331 S HN 0.692 nan 8.310 nan 0.000 0.542 332 L N 0.651 121.945 121.223 0.118 0.000 2.201 332 L HA -0.050 4.290 4.340 0.001 0.000 0.212 332 L C 2.643 179.590 176.870 0.129 0.000 1.105 332 L CA 1.196 56.091 54.840 0.092 0.000 0.775 332 L CB -0.641 41.455 42.059 0.060 0.000 0.913 332 L HN 0.711 nan 8.230 nan 0.000 0.440 333 E N -0.246 120.058 120.200 0.174 0.000 2.051 333 E HA -0.216 4.135 4.350 0.001 0.000 0.192 333 E C 1.912 178.705 176.600 0.323 0.000 0.991 333 E CA 1.202 57.754 56.400 0.253 0.000 0.799 333 E CB -0.171 29.689 29.700 0.266 0.000 0.748 333 E HN 0.256 nan 8.360 nan 0.000 0.449 334 F N 1.765 121.654 119.950 -0.102 0.000 2.113 334 F HA -0.146 4.382 4.527 0.001 0.000 0.297 334 F C 1.917 177.548 175.800 -0.282 0.000 1.103 334 F CA 1.511 59.153 58.000 -0.597 0.000 1.248 334 F CB -0.607 38.088 39.000 -0.508 0.000 0.999 334 F HN 0.022 nan 8.300 nan 0.000 0.475 335 Q N -0.484 119.263 119.800 -0.088 0.000 2.061 335 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 335 Q C 1.902 177.836 176.000 -0.109 0.000 0.984 335 Q CA 2.159 57.853 55.803 -0.182 0.000 0.846 335 Q CB -0.503 28.189 28.738 -0.076 0.000 0.902 335 Q HN 0.462 nan 8.270 nan 0.000 0.421 336 D N -0.181 120.247 120.400 0.046 0.000 2.117 336 D HA -0.173 4.468 4.640 0.001 0.000 0.198 336 D C 1.521 177.828 176.300 0.011 0.000 0.982 336 D CA 0.670 54.730 54.000 0.100 0.000 0.828 336 D CB -0.090 40.862 40.800 0.253 0.000 0.967 336 D HN 0.157 nan 8.370 nan 0.000 0.464 337 F N 0.767 120.665 119.950 -0.088 0.000 2.065 337 F HA -0.228 4.300 4.527 0.001 0.000 0.298 337 F C 2.252 177.824 175.800 -0.380 0.000 1.112 337 F CA 2.108 59.818 58.000 -0.483 0.000 1.212 337 F CB -0.640 38.178 39.000 -0.303 0.000 0.975 337 F HN 0.045 nan 8.300 nan 0.000 0.476 338 V N -1.515 118.213 119.914 -0.310 0.000 2.548 338 V HA -0.221 3.900 4.120 0.001 0.000 0.249 338 V C 1.797 177.654 176.094 -0.395 0.000 1.055 338 V CA 2.217 64.268 62.300 -0.415 0.000 1.065 338 V CB -1.353 30.178 31.823 -0.488 0.000 0.681 338 V HN 0.465 nan 8.190 nan 0.000 0.462 339 N N 0.699 119.215 118.700 -0.306 0.000 2.104 339 N HA -0.156 4.585 4.740 0.001 0.000 0.190 339 N C 1.755 177.129 175.510 -0.228 0.000 1.024 339 N CA 1.557 54.471 53.050 -0.227 0.000 0.853 339 N CB -0.218 38.184 38.487 -0.143 0.000 1.008 339 N HN 0.467 nan 8.380 nan 0.000 0.424 340 K N 0.414 120.636 120.400 -0.296 0.000 2.288 340 K HA 0.035 4.355 4.320 0.001 0.000 0.201 340 K C 1.833 178.250 176.600 -0.306 0.000 1.048 340 K CA 0.494 56.611 56.287 -0.282 0.000 0.956 340 K CB -0.088 32.202 32.500 -0.349 0.000 0.746 340 K HN 0.336 nan 8.250 nan 0.000 0.461 341 C N 0.436 119.488 119.300 -0.414 0.000 2.464 341 C HA 0.099 4.559 4.460 0.001 0.000 0.278 341 C C 1.982 176.835 174.990 -0.228 0.000 1.375 341 C CA 0.182 58.990 59.018 -0.350 0.000 1.761 341 C CB -0.420 27.047 27.740 -0.454 0.000 1.944 341 C HN 0.308 nan 8.230 nan 0.000 0.509 342 L N 0.346 121.406 121.223 -0.271 0.000 2.872 342 L HA 0.350 4.691 4.340 0.001 0.000 0.245 342 L C -0.052 176.850 176.870 0.052 0.000 1.211 342 L CA 0.031 54.678 54.840 -0.320 0.000 1.013 342 L CB -0.155 41.553 42.059 -0.585 0.000 1.326 342 L HN 0.264 nan 8.230 nan 0.000 0.525 343 I N 0.490 121.105 120.570 0.076 0.000 2.556 343 I HA -0.043 4.128 4.170 0.001 0.000 0.284 343 I C 1.328 177.566 176.117 0.202 0.000 1.114 343 I CA 0.231 61.589 61.300 0.097 0.000 1.418 343 I CB 1.181 39.195 38.000 0.023 0.000 1.394 343 I HN 0.197 nan 8.210 nan 0.000 0.552 344 K N 3.535 124.030 120.400 0.159 0.000 2.057 344 K HA -0.110 4.211 4.320 0.001 0.000 0.206 344 K C 0.977 177.576 176.600 -0.002 0.000 1.050 344 K CA 0.755 57.086 56.287 0.074 0.000 0.935 344 K CB -0.081 32.429 32.500 0.016 0.000 0.715 344 K HN 0.523 nan 8.250 nan 0.000 0.439 345 N N 1.584 120.291 118.700 0.013 0.000 2.452 345 N HA -0.007 4.734 4.740 0.001 0.000 0.266 345 N C -2.006 173.516 175.510 0.019 0.000 1.175 345 N CA -1.310 51.742 53.050 0.004 0.000 0.945 345 N CB 1.257 39.747 38.487 0.004 0.000 1.063 345 N HN -0.068 nan 8.380 nan 0.000 0.472 346 P HA 0.003 nan 4.420 nan 0.000 0.229 346 P C 0.620 177.936 177.300 0.027 0.000 1.160 346 P CA 0.592 63.712 63.100 0.034 0.000 0.777 346 P CB 0.238 31.960 31.700 0.037 0.000 0.814 347 A N 0.958 123.787 122.820 0.016 0.000 2.021 347 A HA -0.105 4.216 4.320 0.001 0.000 0.216 347 A C 2.103 179.691 177.584 0.007 0.000 1.163 347 A CA 1.105 53.147 52.037 0.009 0.000 0.676 347 A CB -0.772 18.231 19.000 0.004 0.000 0.818 347 A HN 0.365 nan 8.150 nan 0.000 0.453 348 E N -0.606 119.598 120.200 0.008 0.000 2.364 348 E HA 0.090 4.441 4.350 0.001 0.000 0.196 348 E C 1.103 177.703 176.600 -0.001 0.000 0.990 348 E CA -0.519 55.883 56.400 0.004 0.000 0.886 348 E CB -0.319 29.383 29.700 0.003 0.000 0.866 348 E HN 0.379 nan 8.360 nan 0.000 0.493 349 R N 1.714 122.218 120.500 0.007 0.000 2.538 349 R HA 0.028 4.369 4.340 0.001 0.000 0.273 349 R C -0.270 176.015 176.300 -0.025 0.000 0.967 349 R CA 0.504 56.602 56.100 -0.003 0.000 1.101 349 R CB 0.296 30.617 30.300 0.035 0.000 0.908 349 R HN 0.285 nan 8.270 nan 0.000 0.411 350 A N 4.160 126.940 122.820 -0.067 0.000 2.520 350 A HA 0.055 4.375 4.320 0.001 0.000 0.235 350 A C -0.259 177.295 177.584 -0.050 0.000 1.065 350 A CA 0.025 52.019 52.037 -0.071 0.000 0.764 350 A CB 0.056 18.971 19.000 -0.142 0.000 1.002 350 A HN 0.892 nan 8.150 nan 0.000 0.502 351 D N 1.002 121.388 120.400 -0.022 0.000 2.529 351 D HA 0.311 4.951 4.640 0.001 0.000 0.273 351 D C 1.028 177.326 176.300 -0.003 0.000 1.197 351 D CA -0.663 53.333 54.000 -0.008 0.000 1.070 351 D CB 0.112 40.915 40.800 0.005 0.000 1.134 351 D HN 0.278 nan 8.370 nan 0.000 0.590 352 L N -0.715 120.515 121.223 0.010 0.000 2.079 352 L HA -0.153 4.188 4.340 0.001 0.000 0.210 352 L C 2.609 179.500 176.870 0.035 0.000 1.081 352 L CA 1.379 56.233 54.840 0.024 0.000 0.752 352 L CB -0.493 41.579 42.059 0.021 0.000 0.896 352 L HN 0.482 nan 8.230 nan 0.000 0.433 353 K N 0.006 120.422 120.400 0.027 0.000 2.009 353 K HA -0.247 4.073 4.320 0.001 0.000 0.210 353 K C 2.174 178.803 176.600 0.049 0.000 1.049 353 K CA 1.743 58.048 56.287 0.031 0.000 0.929 353 K CB -0.039 32.474 32.500 0.021 0.000 0.714 353 K HN 0.347 nan 8.250 nan 0.000 0.440 354 Q N 0.339 120.168 119.800 0.048 0.000 2.050 354 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 354 Q C 2.263 178.339 176.000 0.126 0.000 0.980 354 Q CA 1.563 57.410 55.803 0.073 0.000 0.840 354 Q CB -0.100 28.667 28.738 0.048 0.000 0.898 354 Q HN 0.327 nan 8.270 nan 0.000 0.424 355 L N -0.201 121.085 121.223 0.105 0.000 2.131 355 L HA -0.187 4.153 4.340 0.001 0.000 0.210 355 L C 2.456 179.506 176.870 0.300 0.000 1.092 355 L CA 0.643 55.616 54.840 0.221 0.000 0.759 355 L CB -0.287 41.853 42.059 0.135 0.000 0.903 355 L HN 0.325 nan 8.230 nan 0.000 0.435 356 M N -0.015 119.683 119.600 0.163 0.000 2.267 356 M HA -0.120 4.361 4.480 0.001 0.000 0.263 356 M C 1.551 177.912 176.300 0.102 0.000 1.063 356 M CA 1.461 56.824 55.300 0.105 0.000 1.090 356 M CB -0.038 32.593 32.600 0.051 0.000 1.392 356 M HN 0.186 nan 8.290 nan 0.000 0.422 357 V N -2.943 117.050 119.914 0.131 0.000 3.214 357 V HA 0.220 4.341 4.120 0.001 0.000 0.330 357 V C 0.638 176.826 176.094 0.157 0.000 1.403 357 V CA -0.617 61.746 62.300 0.105 0.000 1.143 357 V CB -1.366 30.497 31.823 0.066 0.000 1.098 357 V HN 0.319 nan 8.190 nan 0.000 0.463 358 H N 1.047 120.201 119.070 0.140 0.000 2.815 358 H HA 0.405 4.962 4.556 0.001 0.000 0.350 358 H C 1.539 176.961 175.328 0.157 0.000 1.080 358 H CA 0.587 56.756 56.048 0.202 0.000 1.433 358 H CB 2.170 32.181 29.762 0.415 0.000 1.432 358 H HN 0.341 nan 8.280 nan 0.000 0.592 359 A N 5.581 128.124 122.820 -0.462 0.000 1.971 359 A HA -0.280 4.041 4.320 0.001 0.000 0.222 359 A C 2.227 179.775 177.584 -0.061 0.000 1.182 359 A CA 1.766 53.653 52.037 -0.249 0.000 0.649 359 A CB -1.060 17.760 19.000 -0.300 0.000 0.818 359 A HN 0.848 nan 8.150 nan 0.000 0.458 360 F N 0.292 120.192 119.950 -0.084 0.000 2.171 360 F HA -0.166 4.362 4.527 0.001 0.000 0.300 360 F C 1.908 177.613 175.800 -0.159 0.000 1.090 360 F CA 1.494 59.469 58.000 -0.041 0.000 1.293 360 F CB 0.045 39.093 39.000 0.080 0.000 1.013 360 F HN 0.153 nan 8.300 nan 0.000 0.486 361 I N 0.764 121.224 120.570 -0.182 0.000 2.235 361 I HA -0.205 3.966 4.170 0.001 0.000 0.241 361 I C 2.169 178.148 176.117 -0.229 0.000 1.085 361 I CA 1.227 62.349 61.300 -0.296 0.000 1.378 361 I CB -1.457 36.496 38.000 -0.079 0.000 1.076 361 I HN 0.146 nan 8.210 nan 0.000 0.415 362 K N 0.517 120.844 120.400 -0.120 0.000 2.034 362 K HA -0.251 4.069 4.320 0.001 0.000 0.214 362 K C 2.291 178.803 176.600 -0.146 0.000 1.051 362 K CA 1.678 57.901 56.287 -0.108 0.000 0.931 362 K CB -0.324 32.134 32.500 -0.069 0.000 0.715 362 K HN 0.214 nan 8.250 nan 0.000 0.446 363 R N 0.865 121.265 120.500 -0.168 0.000 2.082 363 R HA -0.136 4.204 4.340 0.001 0.000 0.234 363 R C 2.455 178.602 176.300 -0.255 0.000 1.136 363 R CA 2.139 58.132 56.100 -0.179 0.000 0.935 363 R CB -0.184 30.030 30.300 -0.143 0.000 0.842 363 R HN 0.142 nan 8.270 nan 0.000 0.430 364 S N 0.875 116.317 115.700 -0.430 0.000 2.370 364 S HA -0.153 4.318 4.470 0.001 0.000 0.226 364 S C 1.398 175.819 174.600 -0.298 0.000 1.033 364 S CA 1.422 59.348 58.200 -0.457 0.000 1.011 364 S CB -0.421 62.333 63.200 -0.744 0.000 0.852 364 S HN 0.367 nan 8.310 nan 0.000 0.457 365 D N 1.642 121.887 120.400 -0.259 0.000 2.133 365 D HA -0.089 4.552 4.640 0.001 0.000 0.195 365 D C 2.056 178.281 176.300 -0.125 0.000 0.997 365 D CA 1.404 55.303 54.000 -0.169 0.000 0.840 365 D CB -0.383 40.335 40.800 -0.137 0.000 0.947 365 D HN 0.398 nan 8.370 nan 0.000 0.452 366 A N 0.369 123.116 122.820 -0.123 0.000 1.968 366 A HA -0.084 4.237 4.320 0.001 0.000 0.217 366 A C 1.043 178.576 177.584 -0.084 0.000 1.169 366 A CA 0.633 52.616 52.037 -0.089 0.000 0.638 366 A CB -0.280 18.671 19.000 -0.081 0.000 0.812 366 A HN 0.213 nan 8.150 nan 0.000 0.446 367 E N 0.610 120.744 120.200 -0.110 0.000 2.392 367 E HA 0.210 4.560 4.350 0.001 0.000 0.264 367 E C -0.704 175.853 176.600 -0.071 0.000 1.024 367 E CA -0.017 56.327 56.400 -0.094 0.000 0.903 367 E CB 0.443 30.068 29.700 -0.126 0.000 0.963 367 E HN 0.440 nan 8.360 nan 0.000 0.432 368 E N 1.799 121.971 120.200 -0.047 0.000 2.089 368 E HA 0.236 4.586 4.350 0.001 0.000 0.284 368 E C -1.209 175.380 176.600 -0.018 0.000 1.023 368 E CA -0.304 56.081 56.400 -0.025 0.000 0.819 368 E CB 1.135 30.826 29.700 -0.014 0.000 1.076 368 E HN 0.080 nan 8.360 nan 0.000 0.396 369 V N 3.207 123.117 119.914 -0.007 0.000 2.531 369 V HA 0.094 4.215 4.120 0.001 0.000 0.301 369 V C -0.576 175.557 176.094 0.066 0.000 1.034 369 V CA -0.878 61.430 62.300 0.013 0.000 0.865 369 V CB 1.985 33.798 31.823 -0.017 0.000 0.995 369 V HN 0.598 nan 8.190 nan 0.000 0.424 370 D N 3.087 123.537 120.400 0.083 0.000 2.558 370 D HA 0.137 4.777 4.640 0.001 0.000 0.221 370 D C 0.767 177.171 176.300 0.173 0.000 1.143 370 D CA -0.204 53.864 54.000 0.113 0.000 1.010 370 D CB 0.170 41.020 40.800 0.083 0.000 1.068 370 D HN 0.438 nan 8.370 nan 0.000 0.511 371 F N 3.076 123.075 119.950 0.081 0.000 2.102 371 F HA -0.120 4.407 4.527 0.001 0.000 0.298 371 F C 2.039 177.965 175.800 0.211 0.000 1.105 371 F CA 1.605 59.685 58.000 0.134 0.000 1.239 371 F CB 0.026 39.064 39.000 0.063 0.000 0.991 371 F HN 0.334 nan 8.300 nan 0.000 0.474 372 A N 0.532 123.411 122.820 0.098 0.000 1.883 372 A HA -0.125 4.196 4.320 0.001 0.000 0.217 372 A C 2.463 180.007 177.584 -0.067 0.000 1.186 372 A CA 1.947 53.980 52.037 -0.007 0.000 0.624 372 A CB -1.864 17.186 19.000 0.083 0.000 0.822 372 A HN 0.541 nan 8.150 nan 0.000 0.444 373 G N -1.983 106.818 108.800 0.000 0.000 2.402 373 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 373 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 373 G C 1.384 176.269 174.900 -0.025 0.000 1.162 373 G CA 1.009 46.105 45.100 -0.007 0.000 0.777 373 G HN 0.694 nan 8.290 nan 0.000 0.539 374 W N 0.978 122.187 121.300 -0.152 0.000 2.318 374 W HA -0.086 4.575 4.660 0.001 0.000 0.313 374 W C 2.209 178.589 176.519 -0.232 0.000 1.221 374 W CA 1.544 58.791 57.345 -0.164 0.000 1.266 374 W CB -0.358 29.016 29.460 -0.142 0.000 1.150 374 W HN 0.106 nan 8.180 nan 0.000 0.496 375 L N 0.051 121.077 121.223 -0.328 0.000 1.989 375 L HA -0.293 4.047 4.340 0.001 0.000 0.211 375 L C 2.306 178.913 176.870 -0.438 0.000 1.071 375 L CA 2.444 56.976 54.840 -0.514 0.000 0.749 375 L CB -1.220 40.552 42.059 -0.479 0.000 0.890 375 L HN 0.137 nan 8.230 nan 0.000 0.431 376 C N -0.651 118.480 119.300 -0.282 0.000 2.432 376 C HA -0.134 4.326 4.460 0.001 0.000 0.277 376 C C 3.004 177.861 174.990 -0.222 0.000 1.249 376 C CA 1.074 59.973 59.018 -0.198 0.000 1.725 376 C CB -0.880 26.789 27.740 -0.119 0.000 2.028 376 C HN 0.613 nan 8.230 nan 0.000 0.477 377 S N 0.879 116.428 115.700 -0.252 0.000 2.359 377 S HA -0.253 4.218 4.470 0.001 0.000 0.223 377 S C 2.027 176.443 174.600 -0.308 0.000 1.039 377 S CA 2.298 60.354 58.200 -0.240 0.000 1.042 377 S CB -0.956 62.109 63.200 -0.225 0.000 0.915 377 S HN 0.867 nan 8.310 nan 0.000 0.439 378 T N 1.280 115.524 114.554 -0.517 0.000 2.904 378 T HA 0.041 4.392 4.350 0.001 0.000 0.267 378 T C 1.623 176.131 174.700 -0.321 0.000 1.059 378 T CA 1.157 62.954 62.100 -0.505 0.000 1.137 378 T CB -0.572 67.779 68.868 -0.862 0.000 0.879 378 T HN 0.628 nan 8.240 nan 0.000 0.467 379 I N -2.360 118.034 120.570 -0.293 0.000 4.057 379 I HA 0.553 4.723 4.170 0.001 0.000 0.334 379 I C 1.231 177.276 176.117 -0.121 0.000 1.308 379 I CA 0.081 61.277 61.300 -0.174 0.000 1.125 379 I CB -0.253 37.660 38.000 -0.145 0.000 1.034 379 I HN 0.339 nan 8.210 nan 0.000 0.401 380 G N 2.491 111.212 108.800 -0.132 0.000 2.289 380 G HA2 -0.238 3.723 3.960 0.001 0.000 0.280 380 G HA3 -0.238 3.723 3.960 0.001 0.000 0.280 380 G C 0.338 175.199 174.900 -0.066 0.000 1.089 380 G CA 0.535 45.581 45.100 -0.090 0.000 0.939 380 G HN 0.462 nan 8.290 nan 0.000 0.499 381 L N -0.577 120.602 121.223 -0.073 0.000 2.022 381 L HA 0.106 4.447 4.340 0.001 0.000 0.204 381 L C 1.827 178.677 176.870 -0.032 0.000 1.076 381 L CA 1.086 55.899 54.840 -0.045 0.000 0.749 381 L CB -0.300 41.730 42.059 -0.048 0.000 0.903 381 L HN 0.440 nan 8.230 nan 0.000 0.439 382 N N 0.000 118.676 118.700 -0.040 0.000 1.763 382 N HA 0.000 4.741 4.740 0.001 0.000 0.220 382 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 382 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667