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 2g7u_1_A DATA FIRST_RESID 5 DATA SEQUENCE DRDYIQSIER GFAVLLAFDA QRPNPTLAEL ATEAGLSRPA VRRILLTLQK DATA SEQUENCE LGYVAGSGGR WSLTPRVLSI GQHYSESHAL IEAAXPRLLE VAEKTQESAS DATA SEQUENCE LGVLDGADVV YAARVPVRRI XSINVSVGTR VPAYATSXGR ALLAWAPADV DATA SEQUENCE VERVVAESTF QKLGPETIGT AAELERELAK VREQGFALTS EELEKGLISL DATA SEQUENCE AAPVHDAGGT VVGVVACSTS SARNTPAQFR EQAVPCVLAA AAALSADXGF DATA SEQUENCE A 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.314 176.300 0.023 0.000 2.045 5 D CA 0.000 54.009 54.000 0.015 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 R N 1.068 121.584 120.500 0.028 0.000 2.537 6 R HA 0.303 4.643 4.340 0.000 0.000 0.280 6 R C 0.081 176.413 176.300 0.053 0.000 1.058 6 R CA 0.383 56.510 56.100 0.045 0.000 1.057 6 R CB 0.387 30.717 30.300 0.050 0.000 0.973 6 R HN 0.195 nan 8.270 nan 0.000 0.438 7 D N 2.729 123.178 120.400 0.081 0.000 2.402 7 D HA 0.038 4.678 4.640 0.000 0.000 0.216 7 D C -0.903 175.496 176.300 0.165 0.000 1.128 7 D CA 0.428 54.482 54.000 0.090 0.000 0.833 7 D CB -0.046 40.800 40.800 0.077 0.000 0.971 7 D HN 0.370 nan 8.370 nan 0.000 0.503 8 Y N 0.645 120.944 120.300 -0.002 0.000 2.354 8 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 8 Y C -1.098 174.803 175.900 0.001 0.000 1.011 8 Y CA -0.932 57.168 58.100 -0.001 0.000 1.099 8 Y CB 1.100 39.558 38.460 -0.003 0.000 1.179 8 Y HN -0.240 nan 8.280 nan 0.000 0.442 9 I N 6.398 126.668 120.570 -0.501 0.000 2.347 9 I HA 0.160 4.330 4.170 0.000 0.000 0.283 9 I C 1.219 177.081 176.117 -0.425 0.000 1.058 9 I CA -0.153 60.954 61.300 -0.322 0.000 1.202 9 I CB 1.440 39.317 38.000 -0.206 0.000 1.386 9 I HN 0.726 nan 8.210 nan 0.000 0.475 10 Q N 4.294 123.988 119.800 -0.178 0.000 2.096 10 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 10 Q C 1.943 177.909 176.000 -0.056 0.000 0.982 10 Q CA 2.611 58.395 55.803 -0.032 0.000 0.850 10 Q CB 0.128 28.921 28.738 0.092 0.000 0.901 10 Q HN 0.787 nan 8.270 nan 0.000 0.422 11 S N -0.192 115.466 115.700 -0.069 0.000 2.447 11 S HA -0.085 4.385 4.470 0.000 0.000 0.233 11 S C 1.951 176.498 174.600 -0.089 0.000 1.006 11 S CA 0.858 59.018 58.200 -0.066 0.000 0.957 11 S CB -0.438 62.723 63.200 -0.064 0.000 0.773 11 S HN 0.460 nan 8.310 nan 0.000 0.507 12 I N 1.684 122.191 120.570 -0.105 0.000 2.233 12 I HA -0.121 4.049 4.170 0.000 0.000 0.243 12 I C 2.929 179.078 176.117 0.053 0.000 1.093 12 I CA 1.625 62.883 61.300 -0.071 0.000 1.380 12 I CB -0.412 37.554 38.000 -0.056 0.000 1.067 12 I HN 0.438 nan 8.210 nan 0.000 0.413 13 E N 1.523 121.734 120.200 0.020 0.000 2.097 13 E HA -0.269 4.081 4.350 0.000 0.000 0.196 13 E C 2.338 179.000 176.600 0.103 0.000 1.000 13 E CA 1.466 57.935 56.400 0.115 0.000 0.804 13 E CB 0.057 29.838 29.700 0.135 0.000 0.740 13 E HN 0.412 nan 8.360 nan 0.000 0.454 14 R N -0.501 120.016 120.500 0.029 0.000 2.092 14 R HA -0.044 4.296 4.340 0.000 0.000 0.231 14 R C 2.537 178.809 176.300 -0.046 0.000 1.119 14 R CA 0.884 56.982 56.100 -0.003 0.000 0.970 14 R CB -0.388 29.898 30.300 -0.024 0.000 0.864 14 R HN 0.237 nan 8.270 nan 0.000 0.440 15 G N 0.654 109.386 108.800 -0.113 0.000 2.421 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 15 G C 1.171 175.912 174.900 -0.265 0.000 1.171 15 G CA 0.560 45.513 45.100 -0.245 0.000 0.775 15 G HN 0.189 nan 8.290 nan 0.000 0.543 16 F N 1.533 121.443 119.950 -0.066 0.000 2.186 16 F HA 0.111 4.638 4.527 0.000 0.000 0.299 16 F C 3.043 178.830 175.800 -0.021 0.000 1.090 16 F CA 0.699 58.668 58.000 -0.051 0.000 1.307 16 F CB -0.033 38.933 39.000 -0.055 0.000 1.019 16 F HN 0.232 nan 8.300 nan 0.000 0.489 17 A N -0.153 122.749 122.820 0.137 0.000 1.933 17 A HA -0.134 4.186 4.320 0.000 0.000 0.218 17 A C 2.297 179.899 177.584 0.031 0.000 1.175 17 A CA 1.857 53.937 52.037 0.072 0.000 0.628 17 A CB -1.137 17.886 19.000 0.039 0.000 0.814 17 A HN 0.183 nan 8.150 nan 0.000 0.444 18 V N -0.057 119.858 119.914 0.002 0.000 2.358 18 V HA -0.214 3.906 4.120 0.000 0.000 0.246 18 V C 2.529 178.694 176.094 0.119 0.000 1.047 18 V CA 1.762 64.051 62.300 -0.018 0.000 1.035 18 V CB -0.682 31.105 31.823 -0.060 0.000 0.658 18 V HN 0.566 nan 8.190 nan 0.000 0.452 19 L N -0.681 120.634 121.223 0.154 0.000 2.083 19 L HA -0.160 4.180 4.340 0.000 0.000 0.209 19 L C 2.246 179.314 176.870 0.329 0.000 1.083 19 L CA 1.467 56.468 54.840 0.268 0.000 0.752 19 L CB -0.361 41.752 42.059 0.091 0.000 0.899 19 L HN 0.317 nan 8.230 nan 0.000 0.433 20 L N -0.864 120.481 121.223 0.202 0.000 2.478 20 L HA -0.023 4.317 4.340 0.000 0.000 0.223 20 L C 2.593 179.528 176.870 0.109 0.000 1.140 20 L CA 0.345 55.279 54.840 0.157 0.000 0.842 20 L CB -0.488 41.639 42.059 0.114 0.000 0.953 20 L HN 0.182 nan 8.230 nan 0.000 0.452 21 A N -0.059 122.787 122.820 0.043 0.000 2.119 21 A HA -0.034 4.286 4.320 0.000 0.000 0.217 21 A C 0.678 178.175 177.584 -0.144 0.000 1.153 21 A CA 0.384 52.362 52.037 -0.097 0.000 0.692 21 A CB -0.464 18.401 19.000 -0.226 0.000 0.799 21 A HN 0.218 nan 8.150 nan 0.000 0.458 22 F N 1.210 121.181 119.950 0.035 0.000 2.472 22 F HA 0.443 4.970 4.527 0.000 0.000 0.364 22 F C 0.559 176.388 175.800 0.048 0.000 1.090 22 F CA 0.001 58.030 58.000 0.049 0.000 1.188 22 F CB 0.647 39.684 39.000 0.061 0.000 1.105 22 F HN 0.467 nan 8.300 nan 0.000 0.536 23 D N 0.979 121.499 120.400 0.200 0.000 3.145 23 D HA 0.412 5.052 4.640 0.000 0.000 0.345 23 D C 0.475 176.841 176.300 0.110 0.000 1.391 23 D CA -0.360 53.724 54.000 0.139 0.000 0.930 23 D CB 0.315 41.172 40.800 0.095 0.000 1.451 23 D HN 0.301 nan 8.370 nan 0.000 0.555 24 A N -0.947 121.922 122.820 0.083 0.000 1.972 24 A HA -0.157 4.163 4.320 0.000 0.000 0.219 24 A C 1.901 179.521 177.584 0.060 0.000 1.169 24 A CA 1.869 53.947 52.037 0.069 0.000 0.635 24 A CB -0.820 18.214 19.000 0.058 0.000 0.810 24 A HN 0.426 nan 8.150 nan 0.000 0.446 25 Q N -0.989 118.842 119.800 0.051 0.000 2.269 25 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 25 Q C 0.671 176.693 176.000 0.037 0.000 0.946 25 Q CA 0.855 56.680 55.803 0.037 0.000 0.877 25 Q CB 0.217 28.970 28.738 0.024 0.000 0.963 25 Q HN 0.554 nan 8.270 nan 0.000 0.472 26 R N 0.571 121.099 120.500 0.046 0.000 2.724 26 R HA 0.198 4.538 4.340 0.000 0.000 0.284 26 R C -2.015 174.361 176.300 0.128 0.000 1.481 26 R CA -1.122 55.004 56.100 0.044 0.000 1.652 26 R CB 0.941 31.216 30.300 -0.041 0.000 1.175 26 R HN 0.092 nan 8.270 nan 0.000 0.613 27 P HA -0.058 nan 4.420 nan 0.000 0.220 27 P C -0.065 177.379 177.300 0.239 0.000 1.152 27 P CA 1.088 64.296 63.100 0.180 0.000 0.812 27 P CB 0.383 32.152 31.700 0.115 0.000 0.792 28 N N -0.533 118.284 118.700 0.195 0.000 2.664 28 N HA 0.228 4.968 4.740 0.000 0.000 0.287 28 N C -2.858 172.758 175.510 0.177 0.000 1.869 28 N CA -2.043 51.128 53.050 0.202 0.000 0.832 28 N CB 0.473 39.032 38.487 0.120 0.000 1.293 28 N HN -0.013 nan 8.380 nan 0.000 0.498 29 P HA 0.254 nan 4.420 nan 0.000 0.278 29 P C 0.103 177.499 177.300 0.159 0.000 1.258 29 P CA -0.134 63.019 63.100 0.089 0.000 0.811 29 P CB 0.805 32.472 31.700 -0.053 0.000 1.063 30 T N -1.299 113.324 114.554 0.114 0.000 2.788 30 T HA 0.116 4.466 4.350 0.000 0.000 0.280 30 T C 1.324 176.116 174.700 0.153 0.000 0.984 30 T CA -0.559 61.640 62.100 0.165 0.000 0.972 30 T CB 0.036 68.960 68.868 0.094 0.000 1.039 30 T HN 0.227 nan 8.240 nan 0.000 0.530 31 L N 1.193 122.531 121.223 0.191 0.000 2.012 31 L HA 0.069 4.410 4.340 0.000 0.000 0.210 31 L C 2.791 179.657 176.870 -0.007 0.000 1.073 31 L CA 2.422 57.302 54.840 0.067 0.000 0.748 31 L CB -1.400 40.723 42.059 0.107 0.000 0.891 31 L HN 0.914 nan 8.230 nan 0.000 0.431 32 A N -0.864 121.966 122.820 0.016 0.000 1.902 32 A HA -0.233 4.087 4.320 0.000 0.000 0.217 32 A C 2.161 179.729 177.584 -0.027 0.000 1.181 32 A CA 1.857 53.891 52.037 -0.006 0.000 0.623 32 A CB -0.654 18.351 19.000 0.007 0.000 0.818 32 A HN 0.628 nan 8.150 nan 0.000 0.443 33 E N -0.256 119.927 120.200 -0.027 0.000 2.077 33 E HA -0.135 4.215 4.350 0.000 0.000 0.193 33 E C 1.951 178.491 176.600 -0.099 0.000 0.989 33 E CA 1.143 57.513 56.400 -0.050 0.000 0.800 33 E CB -0.265 29.413 29.700 -0.037 0.000 0.746 33 E HN 0.626 nan 8.360 nan 0.000 0.452 34 L N 0.453 121.590 121.223 -0.143 0.000 2.027 34 L HA -0.160 4.180 4.340 0.000 0.000 0.206 34 L C 2.568 179.344 176.870 -0.156 0.000 1.074 34 L CA 1.024 55.729 54.840 -0.225 0.000 0.745 34 L CB -0.415 41.450 42.059 -0.323 0.000 0.898 34 L HN 0.148 nan 8.230 nan 0.000 0.433 35 A N -0.612 122.139 122.820 -0.115 0.000 1.902 35 A HA -0.190 4.130 4.320 0.000 0.000 0.217 35 A C 2.358 179.904 177.584 -0.063 0.000 1.181 35 A CA 2.276 54.262 52.037 -0.084 0.000 0.623 35 A CB -0.881 18.081 19.000 -0.064 0.000 0.818 35 A HN 0.377 nan 8.150 nan 0.000 0.443 36 T N -0.494 114.026 114.554 -0.057 0.000 2.746 36 T HA -0.131 4.219 4.350 0.000 0.000 0.267 36 T C 1.940 176.612 174.700 -0.047 0.000 1.039 36 T CA 1.767 63.841 62.100 -0.043 0.000 1.142 36 T CB -0.198 68.649 68.868 -0.035 0.000 0.866 36 T HN 0.641 nan 8.240 nan 0.000 0.444 37 E N 1.523 121.685 120.200 -0.063 0.000 2.106 37 E HA 0.043 4.393 4.350 0.000 0.000 0.192 37 E C 2.064 178.633 176.600 -0.052 0.000 0.984 37 E CA 1.251 57.616 56.400 -0.059 0.000 0.806 37 E CB -0.471 29.180 29.700 -0.081 0.000 0.750 37 E HN 0.425 nan 8.360 nan 0.000 0.458 38 A N -0.441 122.341 122.820 -0.063 0.000 2.119 38 A HA 0.291 4.611 4.320 0.000 0.000 0.216 38 A C 1.755 179.321 177.584 -0.030 0.000 1.152 38 A CA 0.955 52.964 52.037 -0.046 0.000 0.708 38 A CB -0.696 18.268 19.000 -0.061 0.000 0.805 38 A HN 0.549 nan 8.150 nan 0.000 0.460 39 G N -1.275 107.505 108.800 -0.033 0.000 2.182 39 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 39 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 39 G C -0.119 174.767 174.900 -0.023 0.000 1.042 39 G CA 0.530 45.616 45.100 -0.024 0.000 0.775 39 G HN 0.494 nan 8.290 nan 0.000 0.501 40 L N 0.114 121.318 121.223 -0.032 0.000 2.301 40 L HA 0.747 5.087 4.340 0.000 0.000 0.264 40 L C 1.121 177.971 176.870 -0.033 0.000 1.016 40 L CA -0.684 54.137 54.840 -0.031 0.000 0.821 40 L CB 1.967 44.002 42.059 -0.039 0.000 1.346 40 L HN 0.364 nan 8.230 nan 0.000 0.429 41 S N -0.119 115.564 115.700 -0.028 0.000 2.585 41 S HA 0.236 4.706 4.470 0.000 0.000 0.273 41 S C 0.857 175.437 174.600 -0.034 0.000 1.339 41 S CA -0.392 57.792 58.200 -0.026 0.000 1.028 41 S CB 1.225 64.414 63.200 -0.019 0.000 0.906 41 S HN 0.640 nan 8.310 nan 0.000 0.528 42 R N 1.545 122.028 120.500 -0.028 0.000 2.081 42 R HA 0.017 4.357 4.340 0.000 0.000 0.235 42 R C -0.825 175.457 176.300 -0.031 0.000 1.131 42 R CA 1.624 57.705 56.100 -0.031 0.000 0.960 42 R CB -1.543 28.749 30.300 -0.013 0.000 0.856 42 R HN 0.574 nan 8.270 nan 0.000 0.436 43 P HA -0.155 nan 4.420 nan 0.000 0.216 43 P C 0.760 178.041 177.300 -0.033 0.000 1.150 43 P CA 1.769 64.858 63.100 -0.019 0.000 0.837 43 P CB 0.039 31.732 31.700 -0.011 0.000 0.786 44 A N -0.708 122.089 122.820 -0.038 0.000 1.873 44 A HA -0.129 4.191 4.320 0.000 0.000 0.215 44 A C 2.339 179.880 177.584 -0.072 0.000 1.186 44 A CA 1.686 53.695 52.037 -0.046 0.000 0.616 44 A CB -1.619 17.357 19.000 -0.039 0.000 0.823 44 A HN 0.021 nan 8.150 nan 0.000 0.442 45 V N 0.089 119.951 119.914 -0.087 0.000 2.343 45 V HA -0.252 3.868 4.120 0.000 0.000 0.247 45 V C 2.620 178.605 176.094 -0.183 0.000 1.051 45 V CA 2.246 64.465 62.300 -0.135 0.000 1.036 45 V CB -0.843 30.896 31.823 -0.140 0.000 0.654 45 V HN 0.654 nan 8.190 nan 0.000 0.451 46 R N 0.213 120.633 120.500 -0.132 0.000 2.094 46 R HA -0.246 4.094 4.340 0.000 0.000 0.239 46 R C 2.532 178.764 176.300 -0.112 0.000 1.137 46 R CA 2.303 58.333 56.100 -0.117 0.000 0.943 46 R CB -0.350 29.936 30.300 -0.024 0.000 0.850 46 R HN 0.401 nan 8.270 nan 0.000 0.433 47 R N 0.206 120.661 120.500 -0.075 0.000 2.105 47 R HA -0.125 4.215 4.340 0.000 0.000 0.239 47 R C 2.205 178.454 176.300 -0.085 0.000 1.135 47 R CA 1.853 57.918 56.100 -0.058 0.000 0.967 47 R CB -0.245 30.030 30.300 -0.043 0.000 0.861 47 R HN 0.326 nan 8.270 nan 0.000 0.442 48 I N 0.348 120.847 120.570 -0.119 0.000 2.286 48 I HA -0.267 3.903 4.170 0.000 0.000 0.245 48 I C 2.107 178.120 176.117 -0.172 0.000 1.104 48 I CA 0.954 62.174 61.300 -0.133 0.000 1.397 48 I CB -0.151 37.768 38.000 -0.136 0.000 1.072 48 I HN 0.194 nan 8.210 nan 0.000 0.417 49 L N 0.191 121.240 121.223 -0.289 0.000 2.012 49 L HA -0.251 4.089 4.340 0.000 0.000 0.210 49 L C 2.537 179.257 176.870 -0.250 0.000 1.073 49 L CA 1.498 56.048 54.840 -0.483 0.000 0.748 49 L CB -0.569 40.778 42.059 -1.186 0.000 0.891 49 L HN 0.268 nan 8.230 nan 0.000 0.431 50 L N -1.007 120.143 121.223 -0.121 0.000 2.083 50 L HA -0.211 4.129 4.340 0.000 0.000 0.209 50 L C 2.594 179.485 176.870 0.037 0.000 1.083 50 L CA 1.472 56.343 54.840 0.051 0.000 0.752 50 L CB -0.894 41.203 42.059 0.063 0.000 0.899 50 L HN 0.298 nan 8.230 nan 0.000 0.433 51 T N 0.197 114.744 114.554 -0.012 0.000 2.737 51 T HA -0.123 4.227 4.350 0.000 0.000 0.265 51 T C 1.986 176.697 174.700 0.019 0.000 1.038 51 T CA 1.111 63.208 62.100 -0.006 0.000 1.144 51 T CB -0.188 68.657 68.868 -0.038 0.000 0.866 51 T HN 0.189 nan 8.240 nan 0.000 0.434 52 L N 0.782 122.006 121.223 0.002 0.000 2.093 52 L HA -0.119 4.221 4.340 0.000 0.000 0.208 52 L C 2.882 179.828 176.870 0.126 0.000 1.085 52 L CA 1.251 56.127 54.840 0.060 0.000 0.755 52 L CB -0.523 41.538 42.059 0.002 0.000 0.904 52 L HN 0.330 nan 8.230 nan 0.000 0.435 53 Q N 0.540 120.418 119.800 0.129 0.000 2.061 53 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 53 Q C 2.206 178.264 176.000 0.096 0.000 0.984 53 Q CA 1.838 57.744 55.803 0.171 0.000 0.846 53 Q CB 0.094 29.008 28.738 0.292 0.000 0.902 53 Q HN 0.189 nan 8.270 nan 0.000 0.421 54 K N 0.056 120.503 120.400 0.078 0.000 2.103 54 K HA -0.090 4.230 4.320 0.000 0.000 0.207 54 K C 1.778 178.396 176.600 0.030 0.000 1.048 54 K CA 1.103 57.418 56.287 0.046 0.000 0.930 54 K CB -0.044 32.480 32.500 0.039 0.000 0.716 54 K HN 0.248 nan 8.250 nan 0.000 0.444 55 L N -1.210 120.047 121.223 0.057 0.000 2.478 55 L HA 0.089 4.429 4.340 0.000 0.000 0.223 55 L C 1.109 177.915 176.870 -0.107 0.000 1.140 55 L CA 0.562 55.437 54.840 0.057 0.000 0.842 55 L CB -0.066 42.136 42.059 0.238 0.000 0.953 55 L HN 0.534 nan 8.230 nan 0.000 0.452 56 G N -1.290 107.458 108.800 -0.087 0.000 2.132 56 G HA2 -0.329 3.631 3.960 0.000 0.000 0.234 56 G HA3 -0.329 3.631 3.960 0.000 0.000 0.234 56 G C 0.367 175.104 174.900 -0.271 0.000 0.989 56 G CA 0.177 45.167 45.100 -0.183 0.000 0.676 56 G HN 0.359 nan 8.290 nan 0.000 0.522 57 Y N -0.440 119.843 120.300 -0.028 0.000 2.476 57 Y HA 0.416 4.966 4.550 0.000 0.000 0.283 57 Y C 1.764 177.612 175.900 -0.087 0.000 1.109 57 Y CA 0.909 58.974 58.100 -0.058 0.000 1.246 57 Y CB 0.638 39.052 38.460 -0.076 0.000 1.068 57 Y HN 0.636 nan 8.280 nan 0.000 0.552 58 V N -2.426 117.545 119.914 0.094 0.000 3.074 58 V HA 0.984 5.104 4.120 0.000 0.000 0.314 58 V C -0.801 175.385 176.094 0.152 0.000 1.117 58 V CA -1.358 60.983 62.300 0.069 0.000 1.014 58 V CB 1.492 33.399 31.823 0.141 0.000 1.057 58 V HN -0.091 nan 8.190 nan 0.000 0.438 59 A N 0.759 123.677 122.820 0.164 0.000 2.393 59 A HA 0.985 5.305 4.320 0.000 0.000 0.306 59 A C -0.110 177.476 177.584 0.003 0.000 1.050 59 A CA -0.131 51.957 52.037 0.087 0.000 0.724 59 A CB 1.560 20.559 19.000 -0.001 0.000 1.248 59 A HN 2.035 nan 8.150 nan 0.000 0.424 60 G N -0.138 108.461 108.800 -0.335 0.000 2.495 60 G HA2 0.641 4.601 3.960 0.000 0.000 0.318 60 G HA3 0.641 4.601 3.960 0.000 0.000 0.318 60 G C -0.810 173.706 174.900 -0.640 0.000 1.257 60 G CA -0.189 44.259 45.100 -1.086 0.000 0.962 60 G HN 1.432 nan 8.290 nan 0.000 0.483 61 S N -0.122 115.228 115.700 -0.583 0.000 2.582 61 S HA 0.500 4.970 4.470 0.000 0.000 0.287 61 S C 0.564 175.010 174.600 -0.256 0.000 1.146 61 S CA 0.799 58.807 58.200 -0.320 0.000 0.941 61 S CB 0.593 63.676 63.200 -0.196 0.000 1.115 61 S HN 2.528 nan 8.310 nan 0.000 0.458 62 G N 2.542 111.232 108.800 -0.183 0.000 2.225 62 G HA2 0.058 4.018 3.960 0.000 0.000 0.267 62 G HA3 0.058 4.018 3.960 0.000 0.000 0.267 62 G C 1.453 176.295 174.900 -0.097 0.000 1.024 62 G CA 1.139 46.172 45.100 -0.112 0.000 0.784 62 G HN 2.346 nan 8.290 nan 0.000 0.507 63 G N -2.029 106.688 108.800 -0.138 0.000 2.157 63 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 63 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 63 G C 0.330 175.217 174.900 -0.022 0.000 0.979 63 G CA 1.084 46.158 45.100 -0.043 0.000 0.650 63 G HN 1.041 nan 8.290 nan 0.000 0.529 64 R N -1.689 118.704 120.500 -0.179 0.000 2.892 64 R HA 0.725 5.065 4.340 0.000 0.000 0.265 64 R C -1.104 175.033 176.300 -0.273 0.000 1.025 64 R CA -0.795 55.275 56.100 -0.050 0.000 0.982 64 R CB 1.267 31.574 30.300 0.012 0.000 1.185 64 R HN 0.158 nan 8.270 nan 0.000 0.484 65 W N -0.631 120.766 121.300 0.161 0.000 3.033 65 W HA 0.524 5.184 4.660 0.000 0.000 0.336 65 W C -0.636 176.084 176.519 0.335 0.000 1.173 65 W CA -0.324 57.169 57.345 0.246 0.000 1.185 65 W CB 2.378 32.051 29.460 0.357 0.000 1.425 65 W HN 0.323 nan 8.180 nan 0.000 0.536 66 S N 1.269 117.176 115.700 0.344 0.000 2.569 66 S HA 0.564 5.034 4.470 0.000 0.000 0.280 66 S C -0.949 173.462 174.600 -0.316 0.000 1.111 66 S CA -0.874 57.358 58.200 0.054 0.000 0.887 66 S CB 1.170 64.395 63.200 0.042 0.000 1.095 66 S HN 0.326 nan 8.310 nan 0.000 0.476 67 L N 2.854 123.736 121.223 -0.568 0.000 2.416 67 L HA 0.286 4.626 4.340 0.000 0.000 0.272 67 L C 1.200 177.974 176.870 -0.160 0.000 1.161 67 L CA -0.208 54.372 54.840 -0.433 0.000 0.845 67 L CB 0.609 42.450 42.059 -0.363 0.000 1.119 67 L HN 0.805 nan 8.230 nan 0.000 0.464 68 T N -0.340 114.156 114.554 -0.095 0.000 2.824 68 T HA 0.298 4.648 4.350 0.000 0.000 0.277 68 T C -1.802 172.878 174.700 -0.033 0.000 0.975 68 T CA -1.672 60.395 62.100 -0.055 0.000 0.966 68 T CB 1.007 69.838 68.868 -0.062 0.000 1.054 68 T HN 0.370 nan 8.240 nan 0.000 0.533 69 P HA 0.094 nan 4.420 nan 0.000 0.234 69 P C 1.414 178.717 177.300 0.006 0.000 1.167 69 P CA 0.322 63.420 63.100 -0.003 0.000 0.763 69 P CB -0.001 31.695 31.700 -0.006 0.000 0.835 70 R N 0.722 121.201 120.500 -0.035 0.000 2.127 70 R HA -0.124 4.216 4.340 0.000 0.000 0.238 70 R C 1.822 178.186 176.300 0.106 0.000 1.134 70 R CA 1.589 57.645 56.100 -0.073 0.000 0.975 70 R CB -0.790 29.286 30.300 -0.372 0.000 0.865 70 R HN 0.152 nan 8.270 nan 0.000 0.447 71 V N -1.331 118.716 119.914 0.223 0.000 2.720 71 V HA -0.165 3.955 4.120 0.000 0.000 0.256 71 V C 1.980 178.176 176.094 0.170 0.000 1.082 71 V CA 1.475 63.936 62.300 0.269 0.000 1.101 71 V CB -0.624 31.310 31.823 0.184 0.000 0.693 71 V HN 0.259 nan 8.190 nan 0.000 0.479 72 L N 0.652 121.947 121.223 0.121 0.000 2.201 72 L HA -0.074 4.267 4.340 0.000 0.000 0.212 72 L C 2.687 179.627 176.870 0.118 0.000 1.105 72 L CA 1.614 56.514 54.840 0.101 0.000 0.775 72 L CB -0.460 41.641 42.059 0.070 0.000 0.913 72 L HN 0.369 nan 8.230 nan 0.000 0.440 73 S N -0.242 115.536 115.700 0.131 0.000 2.489 73 S HA 0.006 4.476 4.470 0.000 0.000 0.228 73 S C 1.888 176.636 174.600 0.246 0.000 0.995 73 S CA 0.608 58.903 58.200 0.159 0.000 0.934 73 S CB -0.106 63.173 63.200 0.132 0.000 0.771 73 S HN 0.318 nan 8.310 nan 0.000 0.522 74 I N 1.784 122.481 120.570 0.210 0.000 2.142 74 I HA -0.145 4.025 4.170 0.000 0.000 0.240 74 I C 2.786 179.035 176.117 0.221 0.000 1.078 74 I CA 1.333 62.743 61.300 0.183 0.000 1.343 74 I CB -1.130 36.943 38.000 0.122 0.000 1.046 74 I HN 0.373 nan 8.210 nan 0.000 0.405 75 G N 1.072 109.982 108.800 0.182 0.000 2.462 75 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 75 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 75 G C 1.533 176.565 174.900 0.221 0.000 1.121 75 G CA 0.786 46.003 45.100 0.194 0.000 0.758 75 G HN 0.651 nan 8.290 nan 0.000 0.559 76 Q N -0.341 119.573 119.800 0.189 0.000 2.488 76 Q HA -0.035 4.305 4.340 0.000 0.000 0.211 76 Q C 1.209 177.226 176.000 0.029 0.000 0.967 76 Q CA 0.656 56.514 55.803 0.093 0.000 0.926 76 Q CB -0.417 28.338 28.738 0.029 0.000 0.992 76 Q HN 0.614 nan 8.270 nan 0.000 0.506 77 H N -0.725 118.408 119.070 0.106 0.000 2.536 77 H HA 0.067 4.623 4.556 0.000 0.000 0.276 77 H C -0.748 174.680 175.328 0.166 0.000 1.019 77 H CA 0.152 56.261 56.048 0.101 0.000 1.159 77 H CB 0.201 30.011 29.762 0.080 0.000 1.373 77 H HN 0.214 nan 8.280 nan 0.000 0.584 78 Y N 0.735 121.087 120.300 0.085 0.000 2.442 78 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 78 Y C -0.758 175.162 175.900 0.033 0.000 0.976 78 Y CA -1.620 56.513 58.100 0.054 0.000 1.040 78 Y CB 2.014 40.512 38.460 0.064 0.000 1.228 78 Y HN -0.220 nan 8.280 nan 0.000 0.451 79 S N 4.765 120.252 115.700 -0.354 0.000 2.474 79 S HA 0.201 4.671 4.470 0.000 0.000 0.320 79 S C 0.787 174.911 174.600 -0.793 0.000 1.067 79 S CA -0.397 57.558 58.200 -0.409 0.000 1.127 79 S CB 0.435 63.526 63.200 -0.182 0.000 0.971 79 S HN 0.955 nan 8.310 nan 0.000 0.472 80 E N 3.355 123.098 120.200 -0.761 0.000 2.152 80 E HA -0.114 4.236 4.350 0.000 0.000 0.192 80 E C 1.886 178.350 176.600 -0.226 0.000 0.983 80 E CA 1.430 57.484 56.400 -0.576 0.000 0.818 80 E CB -0.029 29.563 29.700 -0.179 0.000 0.758 80 E HN 0.831 nan 8.360 nan 0.000 0.467 81 S N -0.447 115.161 115.700 -0.154 0.000 2.368 81 S HA -0.262 4.208 4.470 0.000 0.000 0.224 81 S C 1.986 176.554 174.600 -0.052 0.000 1.029 81 S CA 1.461 59.616 58.200 -0.076 0.000 0.988 81 S CB -0.695 62.474 63.200 -0.052 0.000 0.838 81 S HN 0.544 nan 8.310 nan 0.000 0.462 82 H N 2.102 121.094 119.070 -0.130 0.000 2.352 82 H HA 0.036 4.592 4.556 0.000 0.000 0.299 82 H C 2.150 177.436 175.328 -0.069 0.000 1.097 82 H CA 1.874 57.869 56.048 -0.088 0.000 1.311 82 H CB -0.721 28.990 29.762 -0.086 0.000 1.377 82 H HN 0.498 nan 8.280 nan 0.000 0.504 83 A N 0.565 123.406 122.820 0.035 0.000 1.898 83 A HA -0.088 4.232 4.320 0.000 0.000 0.216 83 A C 2.386 179.962 177.584 -0.014 0.000 1.181 83 A CA 1.378 53.455 52.037 0.067 0.000 0.620 83 A CB -0.868 18.231 19.000 0.165 0.000 0.819 83 A HN 0.489 nan 8.150 nan 0.000 0.442 84 L N 0.025 121.229 121.223 -0.031 0.000 2.042 84 L HA -0.133 4.207 4.340 0.000 0.000 0.210 84 L C 2.212 179.047 176.870 -0.058 0.000 1.076 84 L CA 1.751 56.573 54.840 -0.030 0.000 0.749 84 L CB -0.467 41.572 42.059 -0.034 0.000 0.893 84 L HN 0.433 nan 8.230 nan 0.000 0.432 85 I N -0.589 119.922 120.570 -0.099 0.000 2.163 85 I HA -0.312 3.858 4.170 0.000 0.000 0.243 85 I C 2.503 178.548 176.117 -0.120 0.000 1.085 85 I CA 1.583 62.817 61.300 -0.111 0.000 1.347 85 I CB -0.257 37.659 38.000 -0.140 0.000 1.044 85 I HN 0.322 nan 8.210 nan 0.000 0.408 86 E N 0.843 120.935 120.200 -0.180 0.000 2.031 86 E HA -0.226 4.124 4.350 0.000 0.000 0.193 86 E C 2.208 178.774 176.600 -0.056 0.000 0.994 86 E CA 1.663 57.981 56.400 -0.136 0.000 0.800 86 E CB -0.208 29.394 29.700 -0.163 0.000 0.752 86 E HN 0.452 nan 8.360 nan 0.000 0.447 87 A N 0.836 123.636 122.820 -0.033 0.000 1.972 87 A HA 0.064 4.384 4.320 0.000 0.000 0.219 87 A C 1.522 179.099 177.584 -0.011 0.000 1.169 87 A CA 1.149 53.183 52.037 -0.006 0.000 0.635 87 A CB -0.893 18.115 19.000 0.014 0.000 0.810 87 A HN 0.380 nan 8.150 nan 0.000 0.446 91 R N 0.452 120.952 120.500 -0.001 0.000 2.090 91 R HA 0.179 4.519 4.340 0.000 0.000 0.228 91 R C 2.015 178.314 176.300 -0.001 0.000 1.110 91 R CA 0.970 57.070 56.100 -0.001 0.000 0.973 91 R CB -0.972 29.327 30.300 -0.002 0.000 0.869 91 R HN 0.331 nan 8.270 nan 0.000 0.440 92 L N 0.517 121.741 121.223 0.001 0.000 2.056 92 L HA -0.129 4.211 4.340 0.000 0.000 0.207 92 L C 2.425 179.301 176.870 0.010 0.000 1.078 92 L CA 0.599 55.444 54.840 0.008 0.000 0.749 92 L CB -0.549 41.517 42.059 0.012 0.000 0.901 92 L HN 0.077 nan 8.230 nan 0.000 0.433 93 L N 0.188 121.414 121.223 0.006 0.000 2.042 93 L HA -0.226 4.114 4.340 0.000 0.000 0.210 93 L C 2.417 179.291 176.870 0.006 0.000 1.076 93 L CA 1.781 56.625 54.840 0.006 0.000 0.749 93 L CB -0.443 41.618 42.059 0.004 0.000 0.893 93 L HN 0.216 nan 8.230 nan 0.000 0.432 94 E N -1.076 119.126 120.200 0.002 0.000 2.058 94 E HA -0.229 4.121 4.350 0.000 0.000 0.194 94 E C 2.143 178.743 176.600 -0.001 0.000 0.997 94 E CA 1.756 58.156 56.400 -0.000 0.000 0.801 94 E CB -0.276 29.422 29.700 -0.004 0.000 0.746 94 E HN 0.423 nan 8.360 nan 0.000 0.450 95 V N 1.387 121.301 119.914 0.000 0.000 2.295 95 V HA -0.286 3.834 4.120 0.000 0.000 0.246 95 V C 2.361 178.465 176.094 0.016 0.000 1.049 95 V CA 1.864 64.165 62.300 0.002 0.000 1.024 95 V CB -0.806 31.018 31.823 0.003 0.000 0.648 95 V HN 0.332 nan 8.190 nan 0.000 0.447 96 A N -0.486 122.348 122.820 0.022 0.000 1.940 96 A HA -0.268 4.052 4.320 0.000 0.000 0.219 96 A C 2.184 179.782 177.584 0.022 0.000 1.176 96 A CA 2.080 54.133 52.037 0.028 0.000 0.631 96 A CB -0.444 18.570 19.000 0.023 0.000 0.814 96 A HN 0.657 nan 8.150 nan 0.000 0.446 97 E N -0.458 119.751 120.200 0.014 0.000 2.076 97 E HA -0.107 4.243 4.350 0.000 0.000 0.190 97 E C 1.926 178.532 176.600 0.010 0.000 0.979 97 E CA 0.941 57.347 56.400 0.010 0.000 0.807 97 E CB -0.040 29.664 29.700 0.006 0.000 0.761 97 E HN 0.453 nan 8.360 nan 0.000 0.454 98 K N 0.141 120.545 120.400 0.006 0.000 2.155 98 K HA -0.049 4.271 4.320 0.000 0.000 0.203 98 K C 2.260 178.867 176.600 0.011 0.000 1.052 98 K CA 1.593 57.881 56.287 0.001 0.000 0.948 98 K CB -0.136 32.357 32.500 -0.012 0.000 0.728 98 K HN 0.239 nan 8.250 nan 0.000 0.448 99 T N -2.053 112.517 114.554 0.027 0.000 3.037 99 T HA 0.022 4.372 4.350 0.000 0.000 0.252 99 T C 0.650 175.398 174.700 0.081 0.000 1.073 99 T CA -0.148 61.990 62.100 0.063 0.000 1.091 99 T CB 0.186 69.113 68.868 0.097 0.000 0.935 99 T HN 0.083 nan 8.240 nan 0.000 0.488 100 Q N 0.639 120.471 119.800 0.053 0.000 2.502 100 Q HA -0.115 4.225 4.340 0.000 0.000 0.273 100 Q C -0.982 175.048 176.000 0.049 0.000 1.127 100 Q CA 0.947 56.775 55.803 0.043 0.000 0.952 100 Q CB -1.474 27.285 28.738 0.036 0.000 1.333 100 Q HN 0.704 nan 8.270 nan 0.000 0.494 101 E N -0.283 119.957 120.200 0.068 0.000 2.317 101 E HA 0.404 4.754 4.350 0.000 0.000 0.270 101 E C -0.456 176.181 176.600 0.062 0.000 0.885 101 E CA -0.634 55.807 56.400 0.068 0.000 0.760 101 E CB 1.454 31.228 29.700 0.124 0.000 1.227 101 E HN -0.002 nan 8.360 nan 0.000 0.434 102 S N 0.950 116.677 115.700 0.044 0.000 2.546 102 S HA 0.260 4.730 4.470 0.000 0.000 0.290 102 S C -0.028 174.616 174.600 0.075 0.000 1.290 102 S CA -0.185 58.041 58.200 0.044 0.000 1.069 102 S CB 0.298 63.512 63.200 0.023 0.000 0.846 102 S HN 0.524 nan 8.310 nan 0.000 0.495 103 A N 3.445 126.305 122.820 0.067 0.000 2.330 103 A HA 0.734 5.054 4.320 0.000 0.000 0.327 103 A C -0.040 177.596 177.584 0.086 0.000 1.155 103 A CA -0.643 51.438 52.037 0.074 0.000 0.803 103 A CB 0.985 20.013 19.000 0.047 0.000 1.208 103 A HN 0.665 nan 8.150 nan 0.000 0.477 104 S N 0.557 116.318 115.700 0.102 0.000 2.568 104 S HA 0.644 5.115 4.470 0.000 0.000 0.293 104 S C -1.018 173.598 174.600 0.027 0.000 1.089 104 S CA -0.524 57.746 58.200 0.117 0.000 0.945 104 S CB 1.569 64.939 63.200 0.282 0.000 1.077 104 S HN 0.830 nan 8.310 nan 0.000 0.485 105 L N 2.187 123.414 121.223 0.007 0.000 2.282 105 L HA 0.786 5.127 4.340 0.000 0.000 0.288 105 L C 0.184 176.992 176.870 -0.103 0.000 1.033 105 L CA 0.194 55.008 54.840 -0.045 0.000 0.807 105 L CB 0.646 42.685 42.059 -0.032 0.000 1.209 105 L HN 0.771 nan 8.230 nan 0.000 0.423 106 G N 4.347 113.055 108.800 -0.153 0.000 2.420 106 G HA2 0.627 4.588 3.960 0.000 0.000 0.331 106 G HA3 0.627 4.588 3.960 0.000 0.000 0.331 106 G C -1.229 173.594 174.900 -0.128 0.000 1.168 106 G CA -0.224 44.750 45.100 -0.209 0.000 0.936 106 G HN 0.894 nan 8.290 nan 0.000 0.479 107 V N 0.050 119.898 119.914 -0.110 0.000 3.040 107 V HA 0.786 4.906 4.120 0.000 0.000 0.312 107 V C -0.751 175.305 176.094 -0.064 0.000 1.115 107 V CA -1.372 60.884 62.300 -0.074 0.000 0.998 107 V CB 1.760 33.551 31.823 -0.054 0.000 1.042 107 V HN 0.662 nan 8.190 nan 0.000 0.433 108 L N 2.563 123.758 121.223 -0.046 0.000 2.305 108 L HA 0.728 5.068 4.340 0.000 0.000 0.281 108 L C -0.554 176.302 176.870 -0.024 0.000 1.085 108 L CA 0.725 55.545 54.840 -0.035 0.000 0.813 108 L CB 0.855 42.901 42.059 -0.022 0.000 1.157 108 L HN 0.999 nan 8.230 nan 0.000 0.436 109 D N 3.976 124.363 120.400 -0.021 0.000 2.346 109 D HA 0.531 5.171 4.640 0.000 0.000 0.255 109 D C 0.504 176.799 176.300 -0.009 0.000 1.276 109 D CA 0.748 54.741 54.000 -0.012 0.000 0.941 109 D CB 0.704 41.498 40.800 -0.010 0.000 1.199 109 D HN 0.809 nan 8.370 nan 0.000 0.537 110 G N 3.169 111.966 108.800 -0.005 0.000 2.557 110 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 110 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 110 G C 0.994 175.891 174.900 -0.005 0.000 1.162 110 G CA 0.568 45.666 45.100 -0.002 0.000 0.964 110 G HN 1.119 nan 8.290 nan 0.000 0.541 111 A N 0.018 122.834 122.820 -0.006 0.000 2.348 111 A HA 0.512 4.832 4.320 0.000 0.000 0.224 111 A C 0.526 178.102 177.584 -0.014 0.000 1.227 111 A CA 1.228 53.261 52.037 -0.008 0.000 0.885 111 A CB 0.119 19.114 19.000 -0.009 0.000 0.933 111 A HN 0.519 nan 8.150 nan 0.000 0.506 112 D N -0.639 119.750 120.400 -0.018 0.000 2.272 112 D HA 0.498 5.138 4.640 0.000 0.000 0.247 112 D C -0.669 175.606 176.300 -0.040 0.000 0.990 112 D CA -0.150 53.833 54.000 -0.028 0.000 0.931 112 D CB 2.105 42.897 40.800 -0.013 0.000 1.195 112 D HN -0.083 nan 8.370 nan 0.000 0.477 113 V N 1.175 121.053 119.914 -0.059 0.000 2.472 113 V HA 0.349 4.469 4.120 0.000 0.000 0.290 113 V C 0.160 176.212 176.094 -0.069 0.000 1.037 113 V CA -0.769 61.478 62.300 -0.088 0.000 0.908 113 V CB 1.834 33.569 31.823 -0.146 0.000 0.985 113 V HN 0.247 nan 8.190 nan 0.000 0.454 114 V N 4.146 124.019 119.914 -0.067 0.000 2.435 114 V HA 0.342 4.462 4.120 0.000 0.000 0.290 114 V C -0.705 175.357 176.094 -0.053 0.000 1.030 114 V CA -0.834 61.462 62.300 -0.007 0.000 0.881 114 V CB 1.316 33.143 31.823 0.007 0.000 0.983 114 V HN 0.723 nan 8.190 nan 0.000 0.445 115 Y N 3.162 123.449 120.300 -0.020 0.000 2.680 115 Y HA 0.271 4.821 4.550 0.000 0.000 0.356 115 Y C 1.316 177.204 175.900 -0.020 0.000 1.122 115 Y CA 0.347 58.436 58.100 -0.018 0.000 1.509 115 Y CB 0.475 38.925 38.460 -0.017 0.000 1.245 115 Y HN 0.780 nan 8.280 nan 0.000 0.513 116 A N 3.016 125.866 122.820 0.050 0.000 1.970 116 A HA 0.441 4.761 4.320 0.000 0.000 0.216 116 A C 1.118 178.719 177.584 0.027 0.000 1.170 116 A CA 1.083 53.133 52.037 0.022 0.000 0.645 116 A CB -0.001 18.988 19.000 -0.018 0.000 0.816 116 A HN 0.622 nan 8.150 nan 0.000 0.447 117 A N -1.377 121.469 122.820 0.043 0.000 2.572 117 A HA 0.768 5.088 4.320 0.000 0.000 0.295 117 A C -0.484 177.142 177.584 0.070 0.000 1.072 117 A CA -0.592 51.465 52.037 0.033 0.000 0.691 117 A CB 1.126 20.125 19.000 -0.001 0.000 1.291 117 A HN 0.389 nan 8.150 nan 0.000 0.404 118 R N 0.599 121.130 120.500 0.052 0.000 2.566 118 R HA 0.586 4.926 4.340 0.000 0.000 0.271 118 R C -2.333 173.985 176.300 0.030 0.000 1.071 118 R CA -0.372 55.764 56.100 0.061 0.000 0.915 118 R CB 2.113 32.448 30.300 0.058 0.000 1.228 118 R HN 0.577 nan 8.270 nan 0.000 0.449 119 V N 6.313 126.245 119.914 0.031 0.000 2.304 119 V HA 0.429 4.549 4.120 0.000 0.000 0.278 119 V C -2.128 173.976 176.094 0.017 0.000 1.018 119 V CA -1.593 60.718 62.300 0.018 0.000 0.814 119 V CB 1.293 33.126 31.823 0.016 0.000 1.021 119 V HN 0.711 nan 8.190 nan 0.000 0.440 120 P HA 0.405 nan 4.420 nan 0.000 0.281 120 P C -0.397 176.903 177.300 0.001 0.000 1.249 120 P CA -0.201 62.898 63.100 -0.001 0.000 0.810 120 P CB 1.856 33.547 31.700 -0.014 0.000 1.008 121 V N 0.590 120.505 119.914 0.001 0.000 3.096 121 V HA 0.646 4.766 4.120 0.000 0.000 0.319 121 V C -0.064 176.026 176.094 -0.007 0.000 1.082 121 V CA -1.089 61.211 62.300 0.001 0.000 1.022 121 V CB 1.110 32.937 31.823 0.006 0.000 1.103 121 V HN 0.320 nan 8.190 nan 0.000 0.455 122 R N 1.715 122.212 120.500 -0.006 0.000 2.215 122 R HA 0.755 5.095 4.340 0.000 0.000 0.336 122 R C -0.541 175.753 176.300 -0.010 0.000 0.996 122 R CA -0.310 55.785 56.100 -0.009 0.000 0.847 122 R CB 1.185 31.481 30.300 -0.007 0.000 1.127 122 R HN 0.756 nan 8.270 nan 0.000 0.465 123 R N 2.264 122.755 120.500 -0.014 0.000 2.725 123 R HA 0.436 4.776 4.340 0.000 0.000 0.277 123 R C -0.079 176.211 176.300 -0.017 0.000 0.987 123 R CA -0.921 55.170 56.100 -0.015 0.000 0.901 123 R CB 1.519 31.808 30.300 -0.018 0.000 1.207 123 R HN 0.286 nan 8.270 nan 0.000 0.463 127 I N 2.492 123.033 120.570 -0.049 0.000 2.291 127 I HA 0.314 4.484 4.170 0.000 0.000 0.290 127 I C -0.534 175.536 176.117 -0.078 0.000 1.050 127 I CA -0.578 60.687 61.300 -0.059 0.000 1.245 127 I CB 0.541 38.508 38.000 -0.055 0.000 1.405 127 I HN 0.465 nan 8.210 nan 0.000 0.478 128 N N 7.392 126.039 118.700 -0.088 0.000 2.485 128 N HA 0.457 5.197 4.740 0.000 0.000 0.243 128 N C -0.924 174.492 175.510 -0.157 0.000 0.987 128 N CA -0.231 52.757 53.050 -0.103 0.000 0.940 128 N CB 2.203 40.645 38.487 -0.075 0.000 1.122 128 N HN 0.195 nan 8.380 nan 0.000 0.509 129 V N 0.789 120.577 119.914 -0.209 0.000 2.777 129 V HA 0.416 4.536 4.120 0.000 0.000 0.306 129 V C -0.195 175.748 176.094 -0.252 0.000 1.112 129 V CA -0.915 61.181 62.300 -0.340 0.000 0.917 129 V CB 1.967 33.365 31.823 -0.707 0.000 1.018 129 V HN 0.662 nan 8.190 nan 0.000 0.426 130 S N 2.366 117.950 115.700 -0.194 0.000 2.638 130 S HA 0.761 5.231 4.470 0.000 0.000 0.298 130 S C -0.214 174.337 174.600 -0.081 0.000 1.111 130 S CA -0.870 57.263 58.200 -0.112 0.000 1.027 130 S CB 1.865 65.024 63.200 -0.068 0.000 1.064 130 S HN 0.521 nan 8.310 nan 0.000 0.525 131 V N 1.972 121.874 119.914 -0.020 0.000 2.720 131 V HA 0.377 4.497 4.120 0.000 0.000 0.307 131 V C 1.656 177.770 176.094 0.033 0.000 1.071 131 V CA 1.826 64.146 62.300 0.035 0.000 1.199 131 V CB -0.151 31.688 31.823 0.026 0.000 0.900 131 V HN 1.522 nan 8.190 nan 0.000 0.494 132 G N 3.511 112.353 108.800 0.069 0.000 2.213 132 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 132 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 132 G C 0.372 175.309 174.900 0.062 0.000 0.991 132 G CA 0.079 45.210 45.100 0.052 0.000 0.629 132 G HN 0.781 nan 8.290 nan 0.000 0.517 133 T N 2.188 116.785 114.554 0.070 0.000 2.928 133 T HA 0.456 4.806 4.350 0.000 0.000 0.305 133 T C 0.674 175.477 174.700 0.172 0.000 1.035 133 T CA 0.377 62.517 62.100 0.068 0.000 1.145 133 T CB 0.517 69.352 68.868 -0.055 0.000 0.963 133 T HN 0.479 nan 8.240 nan 0.000 0.545 134 R N 1.558 122.120 120.500 0.103 0.000 2.514 134 R HA 0.698 5.038 4.340 0.000 0.000 0.301 134 R C -0.618 175.727 176.300 0.075 0.000 0.962 134 R CA -0.917 55.235 56.100 0.086 0.000 0.882 134 R CB 1.568 31.890 30.300 0.038 0.000 1.143 134 R HN 0.506 nan 8.270 nan 0.000 0.452 135 V N -0.277 119.671 119.914 0.056 0.000 2.962 135 V HA 0.640 4.760 4.120 0.000 0.000 0.313 135 V C -2.775 173.276 176.094 -0.072 0.000 1.099 135 V CA -3.183 59.121 62.300 0.007 0.000 0.971 135 V CB 2.181 34.040 31.823 0.059 0.000 1.028 135 V HN 0.552 nan 8.190 nan 0.000 0.430 136 P HA 0.385 nan 4.420 nan 0.000 0.276 136 P C 0.695 177.835 177.300 -0.266 0.000 1.230 136 P CA 0.204 63.173 63.100 -0.219 0.000 0.776 136 P CB 1.440 32.902 31.700 -0.397 0.000 0.888 137 A N 3.746 126.477 122.820 -0.148 0.000 1.940 137 A HA -0.239 4.081 4.320 0.000 0.000 0.219 137 A C 1.840 179.356 177.584 -0.114 0.000 1.176 137 A CA 1.860 53.833 52.037 -0.106 0.000 0.631 137 A CB -1.857 17.117 19.000 -0.043 0.000 0.814 137 A HN 0.752 nan 8.150 nan 0.000 0.446 138 Y N -1.804 118.417 120.300 -0.132 0.000 2.421 138 Y HA 0.299 4.849 4.550 0.000 0.000 0.292 138 Y C 1.843 177.719 175.900 -0.039 0.000 1.136 138 Y CA 0.627 58.651 58.100 -0.127 0.000 1.255 138 Y CB -0.553 37.671 38.460 -0.392 0.000 0.991 138 Y HN 0.179 nan 8.280 nan 0.000 0.552 139 A N 0.449 122.850 122.820 -0.698 0.000 2.430 139 A HA 0.350 4.670 4.320 0.000 0.000 0.243 139 A C 0.610 178.074 177.584 -0.200 0.000 1.254 139 A CA 0.388 52.154 52.037 -0.451 0.000 0.914 139 A CB -0.654 17.929 19.000 -0.694 0.000 0.998 139 A HN 0.434 nan 8.150 nan 0.000 0.515 140 T N -3.300 111.163 114.554 -0.152 0.000 2.900 140 T HA 0.594 4.944 4.350 0.000 0.000 0.295 140 T C 0.134 174.816 174.700 -0.031 0.000 1.044 140 T CA -0.324 61.729 62.100 -0.078 0.000 0.995 140 T CB 1.358 70.171 68.868 -0.092 0.000 1.072 140 T HN -0.023 nan 8.240 nan 0.000 0.473 144 R N 0.982 121.474 120.500 -0.014 0.000 2.092 144 R HA 0.179 4.519 4.340 0.000 0.000 0.231 144 R C 2.824 179.114 176.300 -0.016 0.000 1.119 144 R CA 1.513 57.600 56.100 -0.021 0.000 0.970 144 R CB -0.182 30.105 30.300 -0.021 0.000 0.864 144 R HN 0.356 nan 8.270 nan 0.000 0.440 145 A N 0.770 123.622 122.820 0.053 0.000 2.014 145 A HA -0.026 4.294 4.320 0.000 0.000 0.218 145 A C 2.012 179.718 177.584 0.203 0.000 1.163 145 A CA 0.818 52.965 52.037 0.185 0.000 0.652 145 A CB -0.242 18.872 19.000 0.190 0.000 0.808 145 A HN 0.173 nan 8.150 nan 0.000 0.449 146 L N -1.014 120.257 121.223 0.081 0.000 2.395 146 L HA 0.024 4.364 4.340 0.000 0.000 0.218 146 L C 1.940 178.850 176.870 0.068 0.000 1.130 146 L CA 0.547 55.422 54.840 0.058 0.000 0.826 146 L CB -0.101 41.958 42.059 0.000 0.000 0.941 146 L HN 0.364 nan 8.230 nan 0.000 0.451 147 L N -1.708 119.536 121.223 0.034 0.000 2.575 147 L HA 0.188 4.528 4.340 0.000 0.000 0.228 147 L C 2.577 179.409 176.870 -0.063 0.000 1.075 147 L CA 0.288 55.129 54.840 0.000 0.000 0.867 147 L CB -0.254 41.795 42.059 -0.016 0.000 1.097 147 L HN 0.077 nan 8.230 nan 0.000 0.485 148 A N -0.072 122.629 122.820 -0.198 0.000 2.019 148 A HA -0.173 4.147 4.320 0.000 0.000 0.219 148 A C 1.547 178.732 177.584 -0.666 0.000 1.164 148 A CA 1.096 52.765 52.037 -0.614 0.000 0.644 148 A CB -0.414 17.843 19.000 -1.239 0.000 0.805 148 A HN 0.607 nan 8.150 nan 0.000 0.449 149 W N -1.086 120.215 121.300 0.001 0.000 2.653 149 W HA 0.585 5.245 4.660 -0.000 0.000 0.391 149 W C 0.426 176.955 176.519 0.017 0.000 0.962 149 W CA -0.437 56.919 57.345 0.018 0.000 1.900 149 W CB -0.446 29.039 29.460 0.041 0.000 1.176 149 W HN 0.368 nan 8.180 nan 0.000 0.582 150 A N 1.709 124.620 122.820 0.152 0.000 2.286 150 A HA 0.633 4.953 4.320 0.000 0.000 0.286 150 A C -2.112 175.515 177.584 0.073 0.000 1.097 150 A CA -0.994 51.106 52.037 0.106 0.000 0.821 150 A CB -0.071 18.970 19.000 0.067 0.000 1.076 150 A HN -0.170 nan 8.150 nan 0.000 0.490 151 P HA 0.264 nan 4.420 nan 0.000 0.269 151 P C 0.874 178.196 177.300 0.036 0.000 1.215 151 P CA 0.448 63.580 63.100 0.053 0.000 0.780 151 P CB 0.670 32.400 31.700 0.050 0.000 0.898 152 A N 2.595 125.433 122.820 0.030 0.000 1.927 152 A HA -0.254 4.066 4.320 0.000 0.000 0.220 152 A C 1.762 179.359 177.584 0.022 0.000 1.185 152 A CA 2.215 54.264 52.037 0.021 0.000 0.639 152 A CB -1.358 17.653 19.000 0.018 0.000 0.820 152 A HN 0.748 nan 8.150 nan 0.000 0.451 153 D N -0.318 120.097 120.400 0.025 0.000 2.219 153 D HA -0.096 4.544 4.640 0.000 0.000 0.205 153 D C 1.790 178.105 176.300 0.024 0.000 0.970 153 D CA 1.516 55.531 54.000 0.023 0.000 0.851 153 D CB -0.537 40.278 40.800 0.024 0.000 0.943 153 D HN 0.295 nan 8.370 nan 0.000 0.488 154 V N 1.168 121.098 119.914 0.026 0.000 2.379 154 V HA -0.195 3.925 4.120 0.000 0.000 0.245 154 V C 2.927 179.035 176.094 0.023 0.000 1.044 154 V CA 0.990 63.305 62.300 0.024 0.000 1.036 154 V CB -0.200 31.640 31.823 0.028 0.000 0.664 154 V HN 0.103 nan 8.190 nan 0.000 0.453 155 V N -0.208 119.719 119.914 0.023 0.000 2.343 155 V HA -0.287 3.833 4.120 0.000 0.000 0.247 155 V C 2.411 178.525 176.094 0.033 0.000 1.051 155 V CA 2.202 64.516 62.300 0.024 0.000 1.036 155 V CB -0.616 31.216 31.823 0.015 0.000 0.654 155 V HN 0.599 nan 8.190 nan 0.000 0.451 156 E N 0.031 120.249 120.200 0.029 0.000 2.085 156 E HA -0.298 4.052 4.350 0.000 0.000 0.194 156 E C 2.395 179.014 176.600 0.032 0.000 0.994 156 E CA 1.652 58.071 56.400 0.032 0.000 0.801 156 E CB -0.056 29.659 29.700 0.024 0.000 0.743 156 E HN 0.518 nan 8.360 nan 0.000 0.453 157 R N 0.100 120.614 120.500 0.025 0.000 2.070 157 R HA -0.137 4.203 4.340 0.000 0.000 0.233 157 R C 2.234 178.544 176.300 0.017 0.000 1.137 157 R CA 1.587 57.699 56.100 0.020 0.000 0.945 157 R CB -0.513 29.796 30.300 0.015 0.000 0.845 157 R HN 0.014 nan 8.270 nan 0.000 0.430 158 V N 0.519 120.443 119.914 0.016 0.000 2.250 158 V HA -0.328 3.792 4.120 0.000 0.000 0.253 158 V C 2.412 178.506 176.094 -0.000 0.000 1.065 158 V CA 2.170 64.473 62.300 0.005 0.000 1.039 158 V CB -0.549 31.281 31.823 0.013 0.000 0.647 158 V HN 0.289 nan 8.190 nan 0.000 0.446 159 V N 0.155 120.101 119.914 0.053 0.000 2.282 159 V HA -0.318 3.802 4.120 0.000 0.000 0.249 159 V C 2.664 178.822 176.094 0.107 0.000 1.057 159 V CA 2.270 64.652 62.300 0.136 0.000 1.032 159 V CB -1.233 30.685 31.823 0.159 0.000 0.645 159 V HN 0.606 nan 8.190 nan 0.000 0.447 160 A N -0.771 122.084 122.820 0.058 0.000 2.015 160 A HA -0.182 4.138 4.320 0.000 0.000 0.219 160 A C 2.041 179.637 177.584 0.021 0.000 1.163 160 A CA 1.618 53.681 52.037 0.042 0.000 0.646 160 A CB -0.329 18.688 19.000 0.028 0.000 0.806 160 A HN 0.665 nan 8.150 nan 0.000 0.448 161 E N -0.063 120.137 120.200 -0.001 0.000 2.481 161 E HA 0.139 4.489 4.350 0.000 0.000 0.198 161 E C -0.342 176.225 176.600 -0.056 0.000 1.027 161 E CA -0.234 56.156 56.400 -0.017 0.000 0.900 161 E CB 0.391 30.086 29.700 -0.009 0.000 0.993 161 E HN 0.375 nan 8.360 nan 0.000 0.482 162 S N 0.606 116.225 115.700 -0.134 0.000 2.554 162 S HA 0.070 4.540 4.470 0.000 0.000 0.278 162 S C 1.295 175.704 174.600 -0.318 0.000 1.242 162 S CA -0.432 57.565 58.200 -0.338 0.000 1.051 162 S CB 1.527 64.213 63.200 -0.856 0.000 0.986 162 S HN 0.258 nan 8.310 nan 0.000 0.502 163 T N -0.246 114.141 114.554 -0.277 0.000 2.942 163 T HA 0.058 4.408 4.350 0.000 0.000 0.265 163 T C 0.618 175.219 174.700 -0.165 0.000 1.062 163 T CA 0.290 62.308 62.100 -0.137 0.000 1.139 163 T CB -0.752 68.101 68.868 -0.024 0.000 0.883 163 T HN 0.609 nan 8.240 nan 0.000 0.468 164 F N 1.913 121.437 119.950 -0.709 0.000 3.093 164 F HA -0.218 4.309 4.527 -0.000 0.000 0.287 164 F C 0.693 176.343 175.800 -0.250 0.000 0.882 164 F CA 0.327 57.847 58.000 -0.800 0.000 1.063 164 F CB -2.124 36.591 39.000 -0.474 0.000 1.097 164 F HN 0.519 nan 8.300 nan 0.000 0.604 165 Q N 0.881 120.717 119.800 0.060 0.000 2.306 165 Q HA 0.333 4.673 4.340 0.000 0.000 0.241 165 Q C 0.111 176.231 176.000 0.201 0.000 0.948 165 Q CA -0.966 54.915 55.803 0.131 0.000 0.886 165 Q CB 1.308 30.109 28.738 0.105 0.000 1.227 165 Q HN 0.336 nan 8.270 nan 0.000 0.457 166 K N 2.322 122.803 120.400 0.135 0.000 2.379 166 K HA 0.118 4.438 4.320 0.000 0.000 0.284 166 K C -0.133 176.527 176.600 0.101 0.000 1.044 166 K CA 0.094 56.455 56.287 0.122 0.000 0.974 166 K CB 0.398 32.946 32.500 0.081 0.000 0.962 166 K HN 0.809 nan 8.250 nan 0.000 0.474 167 L N 2.290 123.567 121.223 0.091 0.000 2.624 167 L HA 0.355 4.695 4.340 0.000 0.000 0.222 167 L C 1.075 177.966 176.870 0.034 0.000 1.046 167 L CA -0.022 54.850 54.840 0.054 0.000 0.872 167 L CB 0.659 42.738 42.059 0.033 0.000 1.190 167 L HN 0.762 nan 8.230 nan 0.000 0.487 168 G N -1.194 107.628 108.800 0.037 0.000 2.816 168 G HA2 0.415 4.375 3.960 0.000 0.000 0.288 168 G HA3 0.415 4.375 3.960 0.000 0.000 0.288 168 G C -2.386 172.534 174.900 0.033 0.000 1.334 168 G CA -0.769 44.346 45.100 0.026 0.000 0.978 168 G HN -0.284 nan 8.290 nan 0.000 0.493 169 P HA 0.003 nan 4.420 nan 0.000 0.221 169 P C 0.783 178.102 177.300 0.033 0.000 1.145 169 P CA 1.211 64.327 63.100 0.026 0.000 0.795 169 P CB 0.402 32.113 31.700 0.019 0.000 0.775 170 E N -2.338 117.885 120.200 0.038 0.000 2.601 170 E HA 0.084 4.434 4.350 0.000 0.000 0.219 170 E C -0.182 176.456 176.600 0.063 0.000 0.964 170 E CA 0.029 56.456 56.400 0.044 0.000 1.050 170 E CB 0.166 29.889 29.700 0.037 0.000 1.068 170 E HN 0.124 nan 8.360 nan 0.000 0.496 171 T N 3.404 118.005 114.554 0.079 0.000 2.866 171 T HA 0.025 4.375 4.350 0.000 0.000 0.293 171 T C 0.983 175.774 174.700 0.151 0.000 1.005 171 T CA 0.145 62.321 62.100 0.128 0.000 1.162 171 T CB -0.046 68.921 68.868 0.165 0.000 0.968 171 T HN 0.210 nan 8.240 nan 0.000 0.530 172 I N 0.163 120.844 120.570 0.185 0.000 2.892 172 I HA 0.457 4.627 4.170 0.000 0.000 0.287 172 I C 1.085 177.347 176.117 0.240 0.000 1.205 172 I CA -0.340 61.069 61.300 0.181 0.000 1.409 172 I CB 0.447 38.565 38.000 0.197 0.000 1.367 172 I HN 0.643 nan 8.210 nan 0.000 0.597 173 G N 3.222 112.082 108.800 0.101 0.000 3.342 173 G HA2 0.292 4.252 3.960 0.000 0.000 0.252 173 G HA3 0.292 4.252 3.960 0.000 0.000 0.252 173 G C 0.257 174.979 174.900 -0.296 0.000 1.011 173 G CA 0.578 45.700 45.100 0.037 0.000 0.869 173 G HN 0.948 nan 8.290 nan 0.000 0.514 174 T N -3.663 110.604 114.554 -0.478 0.000 2.900 174 T HA 0.625 4.975 4.350 0.000 0.000 0.303 174 T C 1.322 175.497 174.700 -0.876 0.000 1.142 174 T CA 0.537 62.151 62.100 -0.811 0.000 1.007 174 T CB 1.725 70.363 68.868 -0.383 0.000 1.156 174 T HN 0.327 nan 8.240 nan 0.000 0.490 175 A N 1.946 124.216 122.820 -0.916 0.000 1.917 175 A HA 0.157 4.477 4.320 0.000 0.000 0.219 175 A C 2.584 180.078 177.584 -0.149 0.000 1.182 175 A CA 2.439 54.273 52.037 -0.339 0.000 0.633 175 A CB -1.511 17.378 19.000 -0.185 0.000 0.819 175 A HN 1.500 nan 8.150 nan 0.000 0.448 176 A N -0.311 122.408 122.820 -0.168 0.000 1.908 176 A HA -0.205 4.115 4.320 0.000 0.000 0.218 176 A C 1.929 179.471 177.584 -0.071 0.000 1.181 176 A CA 1.767 53.745 52.037 -0.099 0.000 0.627 176 A CB -0.573 18.369 19.000 -0.097 0.000 0.818 176 A HN 0.664 nan 8.150 nan 0.000 0.445 177 E N -0.388 119.761 120.200 -0.084 0.000 2.077 177 E HA -0.128 4.222 4.350 0.000 0.000 0.193 177 E C 2.016 178.626 176.600 0.015 0.000 0.989 177 E CA 0.886 57.266 56.400 -0.032 0.000 0.800 177 E CB -0.274 29.411 29.700 -0.026 0.000 0.746 177 E HN 0.589 nan 8.360 nan 0.000 0.452 178 L N 1.089 122.347 121.223 0.059 0.000 2.042 178 L HA -0.264 4.076 4.340 0.000 0.000 0.210 178 L C 2.421 179.316 176.870 0.042 0.000 1.076 178 L CA 1.582 56.495 54.840 0.121 0.000 0.749 178 L CB -0.110 42.100 42.059 0.251 0.000 0.893 178 L HN 0.133 nan 8.230 nan 0.000 0.432 179 E N -0.126 120.082 120.200 0.013 0.000 2.051 179 E HA -0.281 4.069 4.350 0.000 0.000 0.192 179 E C 2.152 178.728 176.600 -0.040 0.000 0.991 179 E CA 1.211 57.599 56.400 -0.019 0.000 0.799 179 E CB -0.069 29.617 29.700 -0.024 0.000 0.748 179 E HN 0.151 nan 8.360 nan 0.000 0.449 180 R N 0.775 121.255 120.500 -0.034 0.000 2.083 180 R HA -0.138 4.202 4.340 0.000 0.000 0.237 180 R C 1.933 178.204 176.300 -0.047 0.000 1.137 180 R CA 1.692 57.768 56.100 -0.039 0.000 0.951 180 R CB -0.448 29.834 30.300 -0.030 0.000 0.851 180 R HN 0.141 nan 8.270 nan 0.000 0.434 181 E N 0.464 120.645 120.200 -0.032 0.000 2.058 181 E HA -0.180 4.170 4.350 0.000 0.000 0.194 181 E C 2.076 178.622 176.600 -0.090 0.000 0.997 181 E CA 1.402 57.778 56.400 -0.040 0.000 0.801 181 E CB -0.391 29.308 29.700 -0.002 0.000 0.746 181 E HN 0.400 nan 8.360 nan 0.000 0.450 182 L N 0.264 121.426 121.223 -0.103 0.000 2.131 182 L HA -0.145 4.195 4.340 0.000 0.000 0.210 182 L C 2.461 179.183 176.870 -0.248 0.000 1.092 182 L CA 1.049 55.776 54.840 -0.189 0.000 0.759 182 L CB -0.553 41.402 42.059 -0.173 0.000 0.903 182 L HN 0.059 nan 8.230 nan 0.000 0.435 183 A N 0.091 122.809 122.820 -0.169 0.000 1.898 183 A HA -0.182 4.138 4.320 0.000 0.000 0.216 183 A C 2.357 179.851 177.584 -0.151 0.000 1.181 183 A CA 1.372 53.316 52.037 -0.155 0.000 0.620 183 A CB -0.265 18.677 19.000 -0.097 0.000 0.819 183 A HN 0.276 nan 8.150 nan 0.000 0.442 184 K N -0.359 119.962 120.400 -0.132 0.000 2.026 184 K HA -0.094 4.226 4.320 0.000 0.000 0.208 184 K C 1.916 178.406 176.600 -0.184 0.000 1.048 184 K CA 1.494 57.704 56.287 -0.129 0.000 0.929 184 K CB -0.402 32.037 32.500 -0.102 0.000 0.713 184 K HN 0.309 nan 8.250 nan 0.000 0.439 185 V N 1.443 121.223 119.914 -0.222 0.000 2.287 185 V HA -0.276 3.844 4.120 0.000 0.000 0.248 185 V C 2.243 178.176 176.094 -0.269 0.000 1.053 185 V CA 1.701 63.840 62.300 -0.268 0.000 1.027 185 V CB -0.518 31.135 31.823 -0.283 0.000 0.646 185 V HN 0.308 nan 8.190 nan 0.000 0.447 186 R N -0.297 119.946 120.500 -0.428 0.000 2.117 186 R HA -0.255 4.085 4.340 0.000 0.000 0.243 186 R C 2.392 178.730 176.300 0.064 0.000 1.143 186 R CA 2.032 57.981 56.100 -0.252 0.000 0.968 186 R CB -0.320 29.783 30.300 -0.330 0.000 0.863 186 R HN 0.680 nan 8.270 nan 0.000 0.444 187 E N 0.509 120.685 120.200 -0.039 0.000 2.112 187 E HA -0.171 4.179 4.350 0.000 0.000 0.190 187 E C 1.891 178.473 176.600 -0.029 0.000 0.979 187 E CA 0.792 57.184 56.400 -0.013 0.000 0.814 187 E CB 0.226 29.898 29.700 -0.047 0.000 0.762 187 E HN 0.368 nan 8.360 nan 0.000 0.460 188 Q N -0.970 118.746 119.800 -0.139 0.000 2.096 188 Q HA 0.013 4.353 4.340 0.000 0.000 0.197 188 Q C 1.281 177.183 176.000 -0.162 0.000 0.964 188 Q CA 0.995 56.607 55.803 -0.318 0.000 0.838 188 Q CB 0.434 28.674 28.738 -0.830 0.000 0.906 188 Q HN 0.509 nan 8.270 nan 0.000 0.444 189 G N 0.174 109.000 108.800 0.043 0.000 2.175 189 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 189 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 189 G C -0.069 175.054 174.900 0.372 0.000 0.982 189 G CA 0.364 45.638 45.100 0.289 0.000 0.641 189 G HN 0.364 nan 8.290 nan 0.000 0.527 190 F N -1.640 118.443 119.950 0.221 0.000 2.662 190 F HA 0.888 5.416 4.527 0.000 0.000 0.312 190 F C -0.248 175.623 175.800 0.120 0.000 1.113 190 F CA -1.523 56.571 58.000 0.157 0.000 0.951 190 F CB 0.930 39.973 39.000 0.071 0.000 1.344 190 F HN 0.694 nan 8.300 nan 0.000 0.462 191 A N 1.815 124.814 122.820 0.298 0.000 2.324 191 A HA 0.825 5.145 4.320 0.000 0.000 0.330 191 A C -1.780 175.987 177.584 0.305 0.000 1.165 191 A CA -0.745 51.397 52.037 0.175 0.000 0.813 191 A CB 1.427 20.486 19.000 0.098 0.000 1.197 191 A HN 1.074 nan 8.150 nan 0.000 0.484 192 L N 2.127 123.491 121.223 0.236 0.000 2.410 192 L HA 0.800 5.140 4.340 0.000 0.000 0.270 192 L C -0.106 176.851 176.870 0.145 0.000 0.983 192 L CA 0.247 55.228 54.840 0.237 0.000 0.822 192 L CB 2.398 44.642 42.059 0.308 0.000 1.285 192 L HN 0.888 nan 8.230 nan 0.000 0.409 193 T N 0.531 115.163 114.554 0.130 0.000 2.906 193 T HA 0.889 5.239 4.350 0.000 0.000 0.295 193 T C -0.647 174.101 174.700 0.080 0.000 1.061 193 T CA -0.344 61.808 62.100 0.085 0.000 1.000 193 T CB 1.659 70.561 68.868 0.057 0.000 1.103 193 T HN 0.799 nan 8.240 nan 0.000 0.486 194 S N 0.733 116.468 115.700 0.058 0.000 2.541 194 S HA 0.598 5.068 4.470 0.000 0.000 0.280 194 S C -0.323 174.293 174.600 0.027 0.000 1.112 194 S CA -0.877 57.345 58.200 0.038 0.000 0.925 194 S CB 1.394 64.618 63.200 0.039 0.000 1.067 194 S HN 0.907 nan 8.310 nan 0.000 0.479 195 E N 0.176 120.384 120.200 0.014 0.000 2.971 195 E HA -0.218 4.132 4.350 0.000 0.000 0.278 195 E C 0.302 176.913 176.600 0.018 0.000 1.009 195 E CA 1.340 57.747 56.400 0.012 0.000 0.862 195 E CB -1.926 27.782 29.700 0.015 0.000 1.436 195 E HN 0.923 nan 8.360 nan 0.000 0.434 196 E N -0.458 119.752 120.200 0.017 0.000 2.307 196 E HA 0.049 4.399 4.350 0.000 0.000 0.195 196 E C 1.885 178.482 176.600 -0.005 0.000 0.975 196 E CA 0.301 56.712 56.400 0.018 0.000 0.878 196 E CB 0.176 29.888 29.700 0.020 0.000 0.845 196 E HN 0.109 nan 8.360 nan 0.000 0.488 197 L N 0.541 121.754 121.223 -0.017 0.000 2.316 197 L HA 0.246 4.586 4.340 0.000 0.000 0.207 197 L C 0.177 177.040 176.870 -0.012 0.000 1.070 197 L CA 1.082 55.904 54.840 -0.030 0.000 0.820 197 L CB 0.724 42.764 42.059 -0.032 0.000 0.992 197 L HN -0.134 nan 8.230 nan 0.000 0.466 198 E N -0.627 119.569 120.200 -0.007 0.000 2.380 198 E HA 0.148 4.498 4.350 0.000 0.000 0.281 198 E C -1.202 175.394 176.600 -0.007 0.000 0.999 198 E CA -0.717 55.679 56.400 -0.007 0.000 0.800 198 E CB 1.306 30.998 29.700 -0.013 0.000 1.228 198 E HN -0.046 nan 8.360 nan 0.000 0.436 199 K N 1.306 121.703 120.400 -0.005 0.000 2.491 199 K HA 0.101 4.421 4.320 0.000 0.000 0.279 199 K C 0.743 177.333 176.600 -0.016 0.000 1.026 199 K CA 1.820 58.103 56.287 -0.007 0.000 1.070 199 K CB -0.047 32.450 32.500 -0.004 0.000 0.887 199 K HN 0.749 nan 8.250 nan 0.000 0.481 200 G N 2.888 111.677 108.800 -0.018 0.000 2.176 200 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 200 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 200 G C -0.388 174.482 174.900 -0.049 0.000 0.979 200 G CA 0.152 45.234 45.100 -0.032 0.000 0.641 200 G HN 0.535 nan 8.290 nan 0.000 0.530 201 L N 1.684 122.882 121.223 -0.041 0.000 2.265 201 L HA 0.774 5.114 4.340 0.000 0.000 0.288 201 L C 0.112 176.953 176.870 -0.048 0.000 1.058 201 L CA -0.940 53.868 54.840 -0.053 0.000 0.809 201 L CB 0.756 42.796 42.059 -0.033 0.000 1.179 201 L HN 0.180 nan 8.230 nan 0.000 0.429 202 I N 3.949 124.462 120.570 -0.096 0.000 2.474 202 I HA 0.529 4.699 4.170 0.000 0.000 0.294 202 I C -0.216 175.885 176.117 -0.026 0.000 1.005 202 I CA -0.271 60.991 61.300 -0.063 0.000 1.113 202 I CB 1.868 39.798 38.000 -0.117 0.000 1.289 202 I HN 0.544 nan 8.210 nan 0.000 0.436 203 S N 6.110 121.882 115.700 0.121 0.000 2.541 203 S HA 0.695 5.165 4.470 0.000 0.000 0.280 203 S C -0.768 173.995 174.600 0.272 0.000 1.112 203 S CA -0.661 57.662 58.200 0.205 0.000 0.925 203 S CB 2.008 65.280 63.200 0.120 0.000 1.067 203 S HN 0.352 nan 8.310 nan 0.000 0.479 204 L N 1.956 123.357 121.223 0.297 0.000 2.362 204 L HA 0.924 5.264 4.340 0.000 0.000 0.271 204 L C -0.361 176.581 176.870 0.121 0.000 1.002 204 L CA -0.643 54.302 54.840 0.175 0.000 0.818 204 L CB 1.872 43.930 42.059 -0.002 0.000 1.298 204 L HN 0.812 nan 8.230 nan 0.000 0.420 205 A N 2.241 125.139 122.820 0.131 0.000 2.520 205 A HA 0.928 5.248 4.320 0.000 0.000 0.298 205 A C -1.370 176.298 177.584 0.141 0.000 1.051 205 A CA -0.409 51.684 52.037 0.093 0.000 0.690 205 A CB 1.941 20.977 19.000 0.061 0.000 1.281 205 A HN 0.733 nan 8.150 nan 0.000 0.402 206 A N 2.648 125.517 122.820 0.082 0.000 2.386 206 A HA 0.938 5.258 4.320 0.000 0.000 0.311 206 A C -3.040 174.542 177.584 -0.003 0.000 1.068 206 A CA -1.858 50.232 52.037 0.089 0.000 0.743 206 A CB 1.333 20.365 19.000 0.053 0.000 1.258 206 A HN 0.553 nan 8.150 nan 0.000 0.429 207 P HA 0.318 nan 4.420 nan 0.000 0.275 207 P C -0.598 176.495 177.300 -0.344 0.000 1.227 207 P CA 0.038 62.993 63.100 -0.243 0.000 0.781 207 P CB 1.103 32.517 31.700 -0.478 0.000 0.906 208 V N 4.169 123.864 119.914 -0.366 0.000 2.513 208 V HA 0.323 4.443 4.120 0.000 0.000 0.299 208 V C 0.071 175.857 176.094 -0.513 0.000 1.035 208 V CA -0.443 61.663 62.300 -0.324 0.000 0.889 208 V CB 0.853 32.578 31.823 -0.164 0.000 0.988 208 V HN 0.591 nan 8.190 nan 0.000 0.440 209 H N 1.859 120.696 119.070 -0.388 0.000 2.573 209 H HA 0.603 5.159 4.556 0.000 0.000 0.351 209 H C -0.436 174.725 175.328 -0.278 0.000 1.163 209 H CA -0.763 54.956 56.048 -0.549 0.000 1.205 209 H CB 1.660 30.543 29.762 -1.465 0.000 1.605 209 H HN 0.837 nan 8.280 nan 0.000 0.525 210 D N 0.520 120.914 120.400 -0.010 0.000 2.595 210 D HA 0.283 4.924 4.640 0.000 0.000 0.268 210 D C 1.236 177.661 176.300 0.209 0.000 1.181 210 D CA -0.414 53.649 54.000 0.104 0.000 1.085 210 D CB 0.100 40.956 40.800 0.092 0.000 1.186 210 D HN 0.503 nan 8.370 nan 0.000 0.621 211 A N -0.694 122.231 122.820 0.175 0.000 1.978 211 A HA 0.053 4.373 4.320 0.000 0.000 0.220 211 A C 1.969 179.653 177.584 0.166 0.000 1.170 211 A CA 2.032 54.166 52.037 0.162 0.000 0.636 211 A CB -1.434 17.614 19.000 0.080 0.000 0.810 211 A HN 0.665 nan 8.150 nan 0.000 0.448 212 G N -2.531 106.353 108.800 0.141 0.000 2.985 212 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 212 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 212 G C 1.130 176.112 174.900 0.137 0.000 1.165 212 G CA 0.568 45.740 45.100 0.121 0.000 0.776 212 G HN 1.635 nan 8.290 nan 0.000 0.541 213 G N -0.769 108.140 108.800 0.182 0.000 2.175 213 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 213 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 213 G C 0.471 175.433 174.900 0.104 0.000 0.982 213 G CA 0.373 45.558 45.100 0.142 0.000 0.641 213 G HN 0.582 nan 8.290 nan 0.000 0.527 214 T N 1.044 115.653 114.554 0.091 0.000 2.907 214 T HA 0.447 4.797 4.350 0.000 0.000 0.298 214 T C 0.739 175.436 174.700 -0.005 0.000 1.017 214 T CA -0.086 62.055 62.100 0.067 0.000 1.118 214 T CB 2.102 71.002 68.868 0.052 0.000 0.948 214 T HN 0.418 nan 8.240 nan 0.000 0.531 215 V N 4.886 124.757 119.914 -0.070 0.000 2.415 215 V HA 0.064 4.184 4.120 0.000 0.000 0.267 215 V C 1.361 177.370 176.094 -0.143 0.000 1.042 215 V CA 0.082 62.224 62.300 -0.265 0.000 1.000 215 V CB 0.512 32.204 31.823 -0.218 0.000 1.015 215 V HN 0.882 nan 8.190 nan 0.000 0.478 216 V N 2.311 122.131 119.914 -0.157 0.000 3.644 216 V HA 0.720 4.840 4.120 0.000 0.000 0.267 216 V C 0.797 176.841 176.094 -0.084 0.000 1.277 216 V CA 0.919 63.169 62.300 -0.083 0.000 1.096 216 V CB -0.117 31.678 31.823 -0.046 0.000 0.828 216 V HN 0.882 nan 8.190 nan 0.000 0.446 217 G N -0.157 108.573 108.800 -0.117 0.000 2.490 217 G HA2 0.573 4.533 3.960 0.000 0.000 0.308 217 G HA3 0.573 4.533 3.960 0.000 0.000 0.308 217 G C -1.467 173.366 174.900 -0.111 0.000 1.286 217 G CA 0.101 45.142 45.100 -0.098 0.000 0.825 217 G HN 1.107 nan 8.290 nan 0.000 0.479 218 V N -2.504 117.356 119.914 -0.090 0.000 2.925 218 V HA 0.839 4.959 4.120 0.000 0.000 0.311 218 V C -0.462 175.594 176.094 -0.063 0.000 1.104 218 V CA -1.086 61.170 62.300 -0.073 0.000 0.954 218 V CB 1.461 33.256 31.823 -0.047 0.000 1.022 218 V HN 0.832 nan 8.190 nan 0.000 0.427 219 V N 3.270 123.157 119.914 -0.045 0.000 2.432 219 V HA 0.832 4.952 4.120 0.000 0.000 0.275 219 V C 0.711 176.798 176.094 -0.012 0.000 1.043 219 V CA 0.670 62.953 62.300 -0.028 0.000 0.925 219 V CB 0.832 32.640 31.823 -0.024 0.000 0.985 219 V HN 1.434 nan 8.190 nan 0.000 0.466 220 A N 4.116 126.936 122.820 0.000 0.000 2.479 220 A HA 0.877 5.197 4.320 0.000 0.000 0.296 220 A C -0.952 176.682 177.584 0.083 0.000 1.121 220 A CA -0.533 51.523 52.037 0.032 0.000 0.743 220 A CB 2.083 21.081 19.000 -0.002 0.000 1.323 220 A HN 0.914 nan 8.150 nan 0.000 0.415 221 C N 0.328 119.711 119.300 0.139 0.000 2.931 221 C HA 0.752 5.212 4.460 0.000 0.000 0.370 221 C C -0.399 174.783 174.990 0.319 0.000 1.071 221 C CA -0.149 58.999 59.018 0.217 0.000 1.266 221 C CB 0.802 28.665 27.740 0.205 0.000 1.691 221 C HN 0.979 nan 8.230 nan 0.000 0.511 222 S N 2.142 117.969 115.700 0.211 0.000 2.600 222 S HA 0.899 5.369 4.470 0.000 0.000 0.300 222 S C -0.498 173.964 174.600 -0.229 0.000 1.087 222 S CA -0.357 57.863 58.200 0.033 0.000 0.965 222 S CB 2.121 65.336 63.200 0.025 0.000 1.089 222 S HN 0.944 nan 8.310 nan 0.000 0.496 223 T N 0.198 114.425 114.554 -0.546 0.000 2.804 223 T HA 0.628 4.979 4.350 0.000 0.000 0.290 223 T C -1.101 173.400 174.700 -0.331 0.000 1.099 223 T CA -0.435 61.342 62.100 -0.538 0.000 1.011 223 T CB 1.599 69.885 68.868 -0.970 0.000 1.291 223 T HN 0.497 nan 8.240 nan 0.000 0.523 224 S N 0.161 115.722 115.700 -0.233 0.000 2.525 224 S HA 0.406 4.876 4.470 0.000 0.000 0.290 224 S C 1.510 176.028 174.600 -0.135 0.000 1.152 224 S CA 0.083 58.194 58.200 -0.147 0.000 1.072 224 S CB 0.954 64.096 63.200 -0.097 0.000 1.027 224 S HN 0.842 nan 8.310 nan 0.000 0.500 225 S N 3.791 119.434 115.700 -0.095 0.000 2.500 225 S HA -0.043 4.427 4.470 0.000 0.000 0.239 225 S C 1.701 176.273 174.600 -0.045 0.000 0.989 225 S CA 0.727 58.889 58.200 -0.064 0.000 0.951 225 S CB -0.524 62.653 63.200 -0.039 0.000 0.759 225 S HN 0.886 nan 8.310 nan 0.000 0.523 226 A N 1.652 124.444 122.820 -0.047 0.000 2.067 226 A HA 0.173 4.493 4.320 0.000 0.000 0.217 226 A C 2.362 179.927 177.584 -0.032 0.000 1.156 226 A CA 0.586 52.603 52.037 -0.033 0.000 0.683 226 A CB -0.247 18.734 19.000 -0.032 0.000 0.808 226 A HN 0.546 nan 8.150 nan 0.000 0.455 227 R N -1.185 119.286 120.500 -0.048 0.000 2.225 227 R HA 0.193 4.533 4.340 0.000 0.000 0.194 227 R C -0.515 175.770 176.300 -0.025 0.000 0.957 227 R CA 0.285 56.363 56.100 -0.037 0.000 1.042 227 R CB 0.274 30.543 30.300 -0.053 0.000 1.004 227 R HN 0.388 nan 8.270 nan 0.000 0.509 228 N N 0.267 118.942 118.700 -0.042 0.000 2.405 228 N HA 0.071 4.811 4.740 0.000 0.000 0.274 228 N C -0.862 174.648 175.510 -0.001 0.000 1.170 228 N CA -0.260 52.788 53.050 -0.003 0.000 0.848 228 N CB 2.356 40.851 38.487 0.014 0.000 1.629 228 N HN -0.045 nan 8.380 nan 0.000 0.481 229 T N -1.702 112.874 114.554 0.036 0.000 2.828 229 T HA 0.292 4.642 4.350 0.000 0.000 0.290 229 T C -1.770 172.983 174.700 0.088 0.000 1.019 229 T CA -1.036 61.090 62.100 0.045 0.000 1.031 229 T CB 1.295 70.191 68.868 0.046 0.000 1.001 229 T HN 0.145 nan 8.240 nan 0.000 0.531 230 P HA -0.043 nan 4.420 nan 0.000 0.215 230 P C 1.632 179.027 177.300 0.158 0.000 1.153 230 P CA 1.656 64.842 63.100 0.142 0.000 0.853 230 P CB -0.314 31.450 31.700 0.106 0.000 0.788 231 A N -0.490 122.396 122.820 0.110 0.000 1.898 231 A HA -0.253 4.068 4.320 0.000 0.000 0.216 231 A C 2.419 180.055 177.584 0.085 0.000 1.181 231 A CA 1.699 53.791 52.037 0.092 0.000 0.620 231 A CB -1.485 17.556 19.000 0.068 0.000 0.819 231 A HN 0.158 nan 8.150 nan 0.000 0.442 232 Q N -1.720 118.136 119.800 0.094 0.000 2.077 232 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 232 Q C 1.846 177.927 176.000 0.135 0.000 0.989 232 Q CA 2.132 57.992 55.803 0.094 0.000 0.853 232 Q CB -0.287 28.506 28.738 0.091 0.000 0.907 232 Q HN 0.652 nan 8.270 nan 0.000 0.418 233 F N 0.915 120.863 119.950 -0.003 0.000 2.206 233 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 233 F C 2.341 178.120 175.800 -0.035 0.000 1.090 233 F CA 1.299 59.291 58.000 -0.013 0.000 1.323 233 F CB -0.247 38.751 39.000 -0.004 0.000 1.028 233 F HN -0.018 nan 8.300 nan 0.000 0.492 234 R N 0.580 121.057 120.500 -0.038 0.000 2.096 234 R HA -0.146 4.194 4.340 0.000 0.000 0.235 234 R C 1.929 178.102 176.300 -0.213 0.000 1.127 234 R CA 1.600 57.585 56.100 -0.191 0.000 0.968 234 R CB -0.368 29.922 30.300 -0.017 0.000 0.861 234 R HN 0.255 nan 8.270 nan 0.000 0.440 235 E N 0.813 120.954 120.200 -0.098 0.000 2.031 235 E HA -0.186 4.164 4.350 0.000 0.000 0.193 235 E C 2.045 178.577 176.600 -0.113 0.000 0.994 235 E CA 1.446 57.797 56.400 -0.081 0.000 0.800 235 E CB -0.213 29.474 29.700 -0.022 0.000 0.752 235 E HN 0.479 nan 8.360 nan 0.000 0.447 236 Q N -0.629 119.106 119.800 -0.108 0.000 2.331 236 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 236 Q C 1.660 177.557 176.000 -0.172 0.000 0.944 236 Q CA 1.048 56.795 55.803 -0.093 0.000 0.892 236 Q CB 0.354 29.084 28.738 -0.014 0.000 0.983 236 Q HN 0.219 nan 8.270 nan 0.000 0.482 237 A N -0.661 121.951 122.820 -0.346 0.000 2.055 237 A HA 0.086 4.406 4.320 0.000 0.000 0.205 237 A C 2.033 179.367 177.584 -0.416 0.000 1.235 237 A CA 0.025 51.790 52.037 -0.454 0.000 0.822 237 A CB -0.121 18.321 19.000 -0.930 0.000 0.903 237 A HN 0.139 nan 8.150 nan 0.000 0.473 238 V N 1.231 120.866 119.914 -0.465 0.000 2.332 238 V HA -0.166 3.954 4.120 0.000 0.000 0.248 238 V C -0.309 175.598 176.094 -0.312 0.000 1.055 238 V CA 2.775 64.781 62.300 -0.489 0.000 1.038 238 V CB -1.229 30.163 31.823 -0.719 0.000 0.651 238 V HN 0.361 nan 8.190 nan 0.000 0.450 239 P HA -0.164 nan 4.420 nan 0.000 0.215 239 P C 1.962 179.194 177.300 -0.112 0.000 1.157 239 P CA 2.186 65.203 63.100 -0.138 0.000 0.874 239 P CB -0.271 31.367 31.700 -0.103 0.000 0.790 240 C N -3.010 116.219 119.300 -0.118 0.000 2.495 240 C HA 0.107 4.567 4.460 0.000 0.000 0.275 240 C C 2.474 177.414 174.990 -0.083 0.000 1.392 240 C CA -0.100 58.868 59.018 -0.083 0.000 1.766 240 C CB -1.502 26.198 27.740 -0.068 0.000 1.933 240 C HN 0.025 nan 8.230 nan 0.000 0.519 241 V N 1.823 121.664 119.914 -0.122 0.000 2.295 241 V HA -0.200 3.920 4.120 0.000 0.000 0.246 241 V C 2.804 178.856 176.094 -0.070 0.000 1.049 241 V CA 2.387 64.627 62.300 -0.100 0.000 1.024 241 V CB -0.676 31.064 31.823 -0.139 0.000 0.648 241 V HN 0.619 nan 8.190 nan 0.000 0.447 242 L N -0.045 121.128 121.223 -0.084 0.000 2.042 242 L HA -0.185 4.155 4.340 0.000 0.000 0.210 242 L C 2.667 179.525 176.870 -0.019 0.000 1.076 242 L CA 1.681 56.498 54.840 -0.038 0.000 0.749 242 L CB -0.734 41.304 42.059 -0.035 0.000 0.893 242 L HN 0.382 nan 8.230 nan 0.000 0.432 243 A N -0.319 122.483 122.820 -0.029 0.000 1.929 243 A HA -0.040 4.280 4.320 0.000 0.000 0.216 243 A C 2.512 180.091 177.584 -0.008 0.000 1.176 243 A CA 1.359 53.388 52.037 -0.014 0.000 0.628 243 A CB -0.535 18.453 19.000 -0.021 0.000 0.816 243 A HN 0.379 nan 8.150 nan 0.000 0.444 244 A N 0.062 122.872 122.820 -0.017 0.000 1.877 244 A HA 0.179 4.499 4.320 0.000 0.000 0.216 244 A C 2.496 180.075 177.584 -0.007 0.000 1.186 244 A CA 2.004 54.034 52.037 -0.012 0.000 0.620 244 A CB -1.006 17.983 19.000 -0.018 0.000 0.822 244 A HN 1.000 nan 8.150 nan 0.000 0.443 245 A N -0.193 122.619 122.820 -0.013 0.000 1.902 245 A HA 0.176 4.496 4.320 0.000 0.000 0.217 245 A C 2.485 180.075 177.584 0.010 0.000 1.181 245 A CA 2.052 54.079 52.037 -0.017 0.000 0.623 245 A CB -0.948 18.032 19.000 -0.033 0.000 0.818 245 A HN 1.026 nan 8.150 nan 0.000 0.443 246 A N -0.188 122.650 122.820 0.030 0.000 1.898 246 A HA 0.205 4.525 4.320 0.000 0.000 0.216 246 A C 2.490 180.117 177.584 0.071 0.000 1.181 246 A CA 1.942 54.022 52.037 0.072 0.000 0.620 246 A CB -0.953 18.085 19.000 0.062 0.000 0.819 246 A HN 1.012 nan 8.150 nan 0.000 0.442 247 A N -0.522 122.322 122.820 0.039 0.000 1.902 247 A HA -0.013 4.307 4.320 0.000 0.000 0.217 247 A C 2.115 179.723 177.584 0.039 0.000 1.181 247 A CA 1.708 53.765 52.037 0.033 0.000 0.623 247 A CB -0.564 18.446 19.000 0.017 0.000 0.818 247 A HN 0.702 nan 8.150 nan 0.000 0.443 248 L N -0.228 121.013 121.223 0.030 0.000 2.093 248 L HA -0.035 4.305 4.340 0.000 0.000 0.208 248 L C 2.407 179.305 176.870 0.047 0.000 1.085 248 L CA 2.354 57.209 54.840 0.026 0.000 0.755 248 L CB -0.679 41.382 42.059 0.003 0.000 0.904 248 L HN 0.262 nan 8.230 nan 0.000 0.435 249 S N -0.054 115.686 115.700 0.066 0.000 2.370 249 S HA -0.180 4.290 4.470 0.000 0.000 0.226 249 S C 2.100 176.817 174.600 0.194 0.000 1.033 249 S CA 1.199 59.474 58.200 0.124 0.000 1.011 249 S CB -0.586 62.723 63.200 0.183 0.000 0.852 249 S HN 0.693 nan 8.310 nan 0.000 0.457 250 A N 1.893 124.804 122.820 0.152 0.000 1.877 250 A HA -0.066 4.254 4.320 0.000 0.000 0.216 250 A C 0.999 178.631 177.584 0.079 0.000 1.186 250 A CA 0.978 53.080 52.037 0.108 0.000 0.620 250 A CB -0.680 18.357 19.000 0.062 0.000 0.822 250 A HN 0.387 nan 8.150 nan 0.000 0.443 254 F N 3.377 123.332 119.950 0.008 0.000 2.504 254 F HA 0.691 5.218 4.527 -0.000 0.000 0.369 254 F C 0.831 176.616 175.800 -0.025 0.000 1.082 254 F CA -0.654 57.344 58.000 -0.003 0.000 1.216 254 F CB 0.779 39.791 39.000 0.020 0.000 1.108 254 F HN 0.283 nan 8.300 nan 0.000 0.554 255 A N 0.000 122.458 122.820 -0.604 0.000 2.254 255 A HA 0.000 4.320 4.320 0.000 0.000 0.244 255 A CA 0.000 51.736 52.037 -0.502 0.000 0.836 255 A CB 0.000 18.773 19.000 -0.378 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486