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 2z92_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPDLV KPSQSLSLTc TVTGYSITSG YNHWIRQFPG NKLEWMGYIH DATA SEQUENCE YRGTTNYNTS LKSRISITRD SSKNQFFLQV TTEDTATYYc ACDDFYSXDY DATA SEQUENCE WGQGTIVTVS SAKTTPPSVY PLAPXXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 3 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 3 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 4 L N 0.046 121.275 121.223 0.010 0.000 2.386 4 L HA 0.883 5.224 4.340 0.001 0.000 0.271 4 L C -1.242 175.637 176.870 0.015 0.000 0.993 4 L CA -1.218 53.626 54.840 0.006 0.000 0.819 4 L CB 2.063 44.123 42.059 0.002 0.000 1.294 4 L HN -0.026 nan 8.230 nan 0.000 0.414 5 L N 2.104 123.322 121.223 -0.009 0.000 2.436 5 L HA 0.571 4.911 4.340 0.001 0.000 0.268 5 L C -0.656 176.210 176.870 -0.006 0.000 0.974 5 L CA 0.011 54.856 54.840 0.008 0.000 0.826 5 L CB 2.134 44.199 42.059 0.011 0.000 1.291 5 L HN 0.658 nan 8.230 nan 0.000 0.406 6 E N 1.918 122.136 120.200 0.030 0.000 2.301 6 E HA 0.698 5.049 4.350 0.001 0.000 0.275 6 E C -0.728 175.903 176.600 0.053 0.000 1.030 6 E CA -0.245 56.203 56.400 0.080 0.000 0.852 6 E CB 1.403 31.200 29.700 0.161 0.000 1.060 6 E HN 0.560 nan 8.360 nan 0.000 0.401 7 S N 0.771 116.505 115.700 0.057 0.000 2.546 7 S HA 0.924 5.395 4.470 0.001 0.000 0.274 7 S C -0.169 174.428 174.600 -0.005 0.000 1.121 7 S CA -0.214 57.996 58.200 0.017 0.000 0.887 7 S CB 1.938 65.148 63.200 0.017 0.000 1.094 7 S HN 0.807 nan 8.310 nan 0.000 0.474 8 G N 1.125 109.901 108.800 -0.039 0.000 2.320 8 G HA2 0.480 4.441 3.960 0.001 0.000 0.297 8 G HA3 0.480 4.441 3.960 0.001 0.000 0.297 8 G C -3.522 171.323 174.900 -0.092 0.000 1.344 8 G CA -0.821 44.234 45.100 -0.075 0.000 0.851 8 G HN 0.722 nan 8.290 nan 0.000 0.567 9 P HA 0.257 nan 4.420 nan 0.000 0.263 9 P C 0.047 177.281 177.300 -0.111 0.000 1.195 9 P CA 0.048 63.086 63.100 -0.103 0.000 0.762 9 P CB 0.872 32.510 31.700 -0.104 0.000 0.799 10 D N 1.579 121.919 120.400 -0.100 0.000 2.144 10 D HA -0.023 4.618 4.640 0.001 0.000 0.200 10 D C 0.361 176.604 176.300 -0.095 0.000 0.978 10 D CA 1.153 55.089 54.000 -0.106 0.000 0.833 10 D CB 0.140 40.863 40.800 -0.127 0.000 0.961 10 D HN 0.194 nan 8.370 nan 0.000 0.470 11 L N 0.154 121.333 121.223 -0.074 0.000 2.431 11 L HA 0.486 4.826 4.340 0.001 0.000 0.266 11 L C -1.404 175.454 176.870 -0.018 0.000 0.978 11 L CA -0.794 54.025 54.840 -0.034 0.000 0.822 11 L CB 1.951 44.010 42.059 -0.001 0.000 1.310 11 L HN -0.166 nan 8.230 nan 0.000 0.409 12 V N 0.763 120.677 119.914 0.001 0.000 2.962 12 V HA 0.602 4.723 4.120 0.001 0.000 0.313 12 V C -0.782 175.333 176.094 0.034 0.000 1.099 12 V CA -1.000 61.297 62.300 -0.005 0.000 0.971 12 V CB 1.927 33.724 31.823 -0.044 0.000 1.028 12 V HN 0.745 nan 8.190 nan 0.000 0.430 13 K N 2.581 122.996 120.400 0.025 0.000 2.098 13 K HA 0.582 4.902 4.320 0.001 0.000 0.261 13 K C -2.688 173.926 176.600 0.023 0.000 0.987 13 K CA -1.805 54.503 56.287 0.035 0.000 0.916 13 K CB 1.402 33.918 32.500 0.025 0.000 1.039 13 K HN 0.513 nan 8.250 nan 0.000 0.455 14 P HA -0.070 nan 4.420 nan 0.000 0.269 14 P C -0.120 177.184 177.300 0.008 0.000 1.209 14 P CA 0.392 63.504 63.100 0.021 0.000 0.776 14 P CB 0.803 32.517 31.700 0.024 0.000 0.876 15 S N -0.987 114.715 115.700 0.004 0.000 2.427 15 S HA -0.219 4.252 4.470 0.001 0.000 0.253 15 S C 0.418 175.010 174.600 -0.013 0.000 1.246 15 S CA 0.597 58.794 58.200 -0.004 0.000 1.421 15 S CB -2.217 60.981 63.200 -0.003 0.000 1.769 15 S HN 0.566 nan 8.310 nan 0.000 0.620 16 Q N 1.040 120.830 119.800 -0.016 0.000 2.308 16 Q HA 0.669 5.010 4.340 0.001 0.000 0.207 16 Q C -0.250 175.724 176.000 -0.042 0.000 1.035 16 Q CA -0.089 55.697 55.803 -0.028 0.000 1.008 16 Q CB 0.685 29.406 28.738 -0.029 0.000 1.168 16 Q HN 0.415 nan 8.270 nan 0.000 0.565 17 S N 0.929 116.595 115.700 -0.058 0.000 2.475 17 S HA 0.388 4.858 4.470 0.001 0.000 0.298 17 S C -0.932 173.603 174.600 -0.108 0.000 1.119 17 S CA -0.678 57.474 58.200 -0.080 0.000 1.085 17 S CB 0.760 63.911 63.200 -0.081 0.000 1.028 17 S HN 0.345 nan 8.310 nan 0.000 0.489 18 L N 3.197 124.333 121.223 -0.145 0.000 2.295 18 L HA 0.625 4.966 4.340 0.001 0.000 0.285 18 L C -0.814 175.907 176.870 -0.247 0.000 1.035 18 L CA -0.021 54.695 54.840 -0.207 0.000 0.806 18 L CB 1.203 43.102 42.059 -0.267 0.000 1.214 18 L HN 0.567 nan 8.230 nan 0.000 0.426 19 S N 6.299 121.857 115.700 -0.238 0.000 2.532 19 S HA 0.753 5.224 4.470 0.001 0.000 0.299 19 S C -0.515 173.935 174.600 -0.250 0.000 1.105 19 S CA -0.510 57.553 58.200 -0.227 0.000 1.018 19 S CB 1.925 65.034 63.200 -0.152 0.000 1.021 19 S HN 0.577 nan 8.310 nan 0.000 0.483 20 L N 1.827 122.868 121.223 -0.302 0.000 2.376 20 L HA 0.685 5.026 4.340 0.001 0.000 0.258 20 L C -0.501 176.351 176.870 -0.030 0.000 1.013 20 L CA -0.680 53.997 54.840 -0.270 0.000 0.822 20 L CB 2.694 44.404 42.059 -0.583 0.000 1.388 20 L HN 0.502 nan 8.230 nan 0.000 0.413 21 T N 0.045 114.669 114.554 0.116 0.000 2.876 21 T HA 0.326 4.677 4.350 0.001 0.000 0.289 21 T C -1.296 173.458 174.700 0.090 0.000 1.014 21 T CA -0.365 61.841 62.100 0.177 0.000 0.986 21 T CB 1.870 70.874 68.868 0.227 0.000 1.021 21 T HN 0.594 nan 8.240 nan 0.000 0.458 22 c N 3.468 121.944 118.600 -0.207 0.000 2.316 22 c HA 0.637 5.208 4.570 0.001 0.000 0.324 22 c C 0.256 174.173 174.090 -0.289 0.000 1.226 22 c CA -0.285 55.814 56.329 -0.384 0.000 1.450 22 c CB -0.783 41.059 42.510 -1.114 0.000 2.123 22 c HN 0.926 nan 8.230 nan 0.000 0.454 23 T N 5.708 120.187 114.554 -0.126 0.000 2.728 23 T HA 0.425 4.776 4.350 0.001 0.000 0.296 23 T C -0.094 174.590 174.700 -0.026 0.000 0.940 23 T CA -0.122 61.943 62.100 -0.059 0.000 1.013 23 T CB 0.766 69.623 68.868 -0.019 0.000 0.912 23 T HN 0.570 nan 8.240 nan 0.000 0.484 24 V N 4.744 124.662 119.914 0.007 0.000 2.435 24 V HA 0.708 4.829 4.120 0.001 0.000 0.290 24 V C 0.531 176.639 176.094 0.022 0.000 1.030 24 V CA -0.804 61.514 62.300 0.030 0.000 0.881 24 V CB 1.631 33.501 31.823 0.078 0.000 0.983 24 V HN 1.073 nan 8.190 nan 0.000 0.445 25 T N 0.173 114.735 114.554 0.014 0.000 2.906 25 T HA 0.731 5.081 4.350 0.001 0.000 0.295 25 T C 0.696 175.403 174.700 0.011 0.000 1.061 25 T CA 0.118 62.225 62.100 0.011 0.000 1.000 25 T CB 1.866 70.737 68.868 0.005 0.000 1.103 25 T HN 1.652 nan 8.240 nan 0.000 0.486 26 G N 0.128 108.936 108.800 0.014 0.000 2.268 26 G HA2 -0.200 3.761 3.960 0.001 0.000 0.240 26 G HA3 -0.200 3.761 3.960 0.001 0.000 0.240 26 G C -0.252 174.700 174.900 0.087 0.000 1.010 26 G CA 0.396 45.510 45.100 0.023 0.000 0.618 26 G HN 1.335 nan 8.290 nan 0.000 0.516 27 Y N 0.548 120.804 120.300 -0.073 0.000 2.521 27 Y HA 0.600 5.149 4.550 -0.002 0.000 0.332 27 Y C -0.295 175.579 175.900 -0.045 0.000 1.121 27 Y CA -0.258 57.805 58.100 -0.063 0.000 1.037 27 Y CB 1.708 40.114 38.460 -0.091 0.000 1.330 27 Y HN 0.456 nan 8.280 nan 0.000 0.452 28 S N 5.784 121.174 115.700 -0.517 0.000 2.474 28 S HA 0.213 4.684 4.470 0.001 0.000 0.276 28 S C 1.261 175.784 174.600 -0.129 0.000 1.227 28 S CA -0.409 57.619 58.200 -0.287 0.000 1.050 28 S CB -0.230 62.776 63.200 -0.323 0.000 0.939 28 S HN 0.702 nan 8.310 nan 0.000 0.490 29 I N 3.261 123.848 120.570 0.027 0.000 3.164 29 I HA -0.007 4.163 4.170 0.001 0.000 0.278 29 I C 1.376 177.534 176.117 0.068 0.000 1.320 29 I CA 1.270 62.610 61.300 0.067 0.000 1.422 29 I CB -0.912 37.090 38.000 0.003 0.000 1.066 29 I HN 0.685 nan 8.210 nan 0.000 0.503 30 T N -4.058 110.511 114.554 0.025 0.000 3.023 30 T HA 0.244 4.595 4.350 0.001 0.000 0.253 30 T C 1.548 176.273 174.700 0.042 0.000 1.038 30 T CA 0.392 62.539 62.100 0.078 0.000 0.962 30 T CB 0.190 69.086 68.868 0.047 0.000 1.018 30 T HN 0.307 nan 8.240 nan 0.000 0.521 31 S N 0.733 116.349 115.700 -0.140 0.000 2.406 31 S HA 0.549 5.020 4.470 0.001 0.000 0.224 31 S C 1.155 175.441 174.600 -0.524 0.000 1.030 31 S CA 0.390 58.414 58.200 -0.294 0.000 0.958 31 S CB 0.053 62.940 63.200 -0.521 0.000 0.811 31 S HN 0.949 nan 8.310 nan 0.000 0.489 32 G N -1.132 107.429 108.800 -0.397 0.000 2.428 32 G HA2 0.483 4.444 3.960 0.001 0.000 0.304 32 G HA3 0.483 4.444 3.960 0.001 0.000 0.304 32 G C -1.890 172.917 174.900 -0.156 0.000 1.303 32 G CA -0.770 43.823 45.100 -0.845 0.000 0.825 32 G HN 0.052 nan 8.290 nan 0.000 0.484 33 Y N -1.516 118.686 120.300 -0.163 0.000 2.508 33 Y HA -0.191 4.358 4.550 -0.001 0.000 0.021 33 Y C 0.766 176.568 175.900 -0.164 0.000 1.704 33 Y CA 0.390 58.420 58.100 -0.117 0.000 1.418 33 Y CB -0.526 37.826 38.460 -0.180 0.000 2.063 33 Y HN 0.767 nan 8.280 nan 0.000 0.254 34 N N 0.335 118.980 118.700 -0.090 0.000 2.752 34 N HA 0.721 5.462 4.740 0.001 0.000 0.316 34 N C -0.912 174.231 175.510 -0.611 0.000 1.343 34 N CA -0.400 52.372 53.050 -0.464 0.000 0.875 34 N CB 0.618 38.600 38.487 -0.842 0.000 1.120 34 N HN 0.669 nan 8.380 nan 0.000 0.562 35 H N -2.836 116.180 119.070 -0.091 0.000 2.921 35 H HA 0.305 4.861 4.556 0.001 0.000 0.287 35 H C -1.678 173.623 175.328 -0.044 0.000 1.434 35 H CA -0.644 55.460 56.048 0.095 0.000 1.178 35 H CB 0.519 30.410 29.762 0.216 0.000 1.836 35 H HN 0.436 nan 8.280 nan 0.000 0.495 36 W N 1.061 122.517 121.300 0.260 0.000 2.683 36 W HA 0.738 5.400 4.660 0.003 0.000 0.329 36 W C -1.010 175.536 176.519 0.045 0.000 1.037 36 W CA -0.347 57.089 57.345 0.152 0.000 1.232 36 W CB 1.472 31.003 29.460 0.119 0.000 1.390 36 W HN 0.313 nan 8.180 nan 0.000 0.465 37 I N 4.244 125.010 120.570 0.327 0.000 2.582 37 I HA 0.544 4.715 4.170 0.001 0.000 0.292 37 I C -0.311 175.942 176.117 0.227 0.000 1.066 37 I CA -1.326 60.110 61.300 0.226 0.000 1.053 37 I CB 2.047 40.146 38.000 0.166 0.000 1.241 37 I HN 0.388 nan 8.210 nan 0.000 0.421 38 R N 3.999 124.491 120.500 -0.015 0.000 2.854 38 R HA 0.720 5.060 4.340 0.001 0.000 0.271 38 R C -1.248 174.865 176.300 -0.312 0.000 0.994 38 R CA -0.981 54.925 56.100 -0.324 0.000 0.945 38 R CB 2.105 31.809 30.300 -0.993 0.000 1.194 38 R HN 0.594 nan 8.270 nan 0.000 0.476 39 Q N 2.173 121.787 119.800 -0.310 0.000 2.309 39 Q HA 0.337 4.678 4.340 0.001 0.000 0.270 39 Q C -1.583 174.258 176.000 -0.265 0.000 1.023 39 Q CA -0.688 55.009 55.803 -0.176 0.000 0.758 39 Q CB 1.195 30.004 28.738 0.117 0.000 1.247 39 Q HN 0.554 nan 8.270 nan 0.000 0.455 40 F N 4.040 124.007 119.950 0.028 0.000 2.380 40 F HA 0.410 4.938 4.527 0.002 0.000 0.325 40 F C -1.602 174.227 175.800 0.049 0.000 1.136 40 F CA -1.978 56.039 58.000 0.029 0.000 1.171 40 F CB 0.177 39.197 39.000 0.032 0.000 1.230 40 F HN 0.442 nan 8.300 nan 0.000 0.554 41 P HA 0.148 nan 4.420 nan 0.000 0.267 41 P C 0.495 177.894 177.300 0.165 0.000 1.205 41 P CA 0.677 63.879 63.100 0.170 0.000 0.765 41 P CB 0.859 32.653 31.700 0.157 0.000 0.828 42 G N 3.100 111.978 108.800 0.130 0.000 2.260 42 G HA2 -0.199 3.761 3.960 0.001 0.000 0.179 42 G HA3 -0.199 3.761 3.960 0.001 0.000 0.179 42 G C 0.513 175.478 174.900 0.108 0.000 1.002 42 G CA -0.015 45.150 45.100 0.109 0.000 0.677 42 G HN 0.483 nan 8.290 nan 0.000 0.486 43 N N -0.724 118.050 118.700 0.123 0.000 2.850 43 N HA -0.158 4.582 4.740 0.001 0.000 0.249 43 N C 0.360 175.943 175.510 0.121 0.000 1.060 43 N CA 1.848 54.959 53.050 0.102 0.000 0.825 43 N CB -0.922 37.604 38.487 0.065 0.000 1.132 43 N HN 0.977 nan 8.380 nan 0.000 0.564 44 K N 1.729 122.245 120.400 0.193 0.000 2.285 44 K HA 0.386 4.707 4.320 0.001 0.000 0.286 44 K C 0.185 176.948 176.600 0.272 0.000 1.072 44 K CA -0.329 56.098 56.287 0.233 0.000 0.913 44 K CB 0.518 33.171 32.500 0.255 0.000 1.067 44 K HN 0.110 nan 8.250 nan 0.000 0.479 45 L N 3.304 124.633 121.223 0.176 0.000 2.399 45 L HA 0.399 4.740 4.340 0.001 0.000 0.266 45 L C -0.053 176.936 176.870 0.198 0.000 1.114 45 L CA -0.309 54.614 54.840 0.139 0.000 0.804 45 L CB 1.176 43.306 42.059 0.119 0.000 1.146 45 L HN 0.799 nan 8.230 nan 0.000 0.451 46 E N 1.508 121.810 120.200 0.169 0.000 2.343 46 E HA 0.101 4.451 4.350 0.001 0.000 0.288 46 E C -1.882 174.873 176.600 0.259 0.000 0.907 46 E CA -0.687 55.858 56.400 0.242 0.000 0.792 46 E CB 1.245 31.127 29.700 0.303 0.000 1.275 46 E HN 0.493 nan 8.360 nan 0.000 0.402 47 W N 7.202 128.576 121.300 0.123 0.000 2.287 47 W HA 0.261 4.921 4.660 0.000 0.000 0.313 47 W C 0.114 176.742 176.519 0.182 0.000 1.267 47 W CA -0.124 57.305 57.345 0.140 0.000 1.201 47 W CB 0.813 30.348 29.460 0.125 0.000 1.196 47 W HN 0.694 nan 8.180 nan 0.000 0.536 48 M N 5.058 124.447 119.600 -0.351 0.000 2.534 48 M HA 0.346 4.827 4.480 0.001 0.000 0.263 48 M C 0.950 176.741 176.300 -0.849 0.000 1.152 48 M CA 1.013 56.086 55.300 -0.378 0.000 1.145 48 M CB 0.145 32.688 32.600 -0.095 0.000 1.333 48 M HN 0.636 nan 8.290 nan 0.000 0.477 49 G N -0.007 107.873 108.800 -1.533 0.000 2.356 49 G HA2 0.304 4.265 3.960 0.001 0.000 0.300 49 G HA3 0.304 4.265 3.960 0.001 0.000 0.300 49 G C -2.265 172.512 174.900 -0.204 0.000 1.331 49 G CA -0.859 43.533 45.100 -1.181 0.000 0.905 49 G HN 0.267 nan 8.290 nan 0.000 0.587 50 Y N -1.726 118.668 120.300 0.157 0.000 2.638 50 Y HA 0.833 5.385 4.550 0.002 0.000 0.335 50 Y C -1.253 174.689 175.900 0.071 0.000 1.155 50 Y CA -1.899 56.275 58.100 0.123 0.000 1.046 50 Y CB 1.478 39.947 38.460 0.014 0.000 1.303 50 Y HN 0.902 nan 8.280 nan 0.000 0.460 51 I N 3.049 123.784 120.570 0.275 0.000 2.382 51 I HA 0.374 4.545 4.170 0.001 0.000 0.286 51 I C -0.586 175.631 176.117 0.166 0.000 1.002 51 I CA -0.636 60.781 61.300 0.196 0.000 1.135 51 I CB 0.656 38.731 38.000 0.125 0.000 1.288 51 I HN 0.991 nan 8.210 nan 0.000 0.448 52 H N 5.959 125.136 119.070 0.177 0.000 2.852 52 H HA -0.030 4.528 4.556 0.002 0.000 0.362 52 H C 0.366 175.675 175.328 -0.032 0.000 1.122 52 H CA 0.732 56.800 56.048 0.033 0.000 1.419 52 H CB 0.660 30.413 29.762 -0.015 0.000 1.401 52 H HN 0.581 nan 8.280 nan 0.000 0.609 53 Y N 1.642 121.670 120.300 -0.453 0.000 2.574 53 Y HA 0.024 4.576 4.550 0.003 0.000 0.294 53 Y C 1.373 177.279 175.900 0.009 0.000 1.142 53 Y CA 0.600 58.582 58.100 -0.197 0.000 1.314 53 Y CB -0.116 38.212 38.460 -0.220 0.000 0.991 53 Y HN 0.424 nan 8.280 nan 0.000 0.555 54 R N 0.585 121.012 120.500 -0.122 0.000 2.317 54 R HA 0.245 4.586 4.340 0.001 0.000 0.208 54 R C 1.252 177.578 176.300 0.044 0.000 0.914 54 R CA 0.574 56.668 56.100 -0.010 0.000 1.060 54 R CB 0.167 30.423 30.300 -0.074 0.000 1.015 54 R HN 0.684 nan 8.270 nan 0.000 0.498 55 G N 0.748 109.591 108.800 0.072 0.000 2.176 55 G HA2 -0.242 3.719 3.960 0.001 0.000 0.232 55 G HA3 -0.242 3.719 3.960 0.001 0.000 0.232 55 G C 0.346 175.282 174.900 0.060 0.000 0.986 55 G CA 0.258 45.400 45.100 0.070 0.000 0.643 55 G HN 0.307 nan 8.290 nan 0.000 0.522 56 T N 0.529 115.119 114.554 0.061 0.000 2.874 56 T HA 0.639 4.990 4.350 0.001 0.000 0.281 56 T C 0.209 174.918 174.700 0.015 0.000 0.994 56 T CA 0.926 63.032 62.100 0.011 0.000 1.015 56 T CB 1.412 70.239 68.868 -0.068 0.000 1.028 56 T HN 0.180 nan 8.240 nan 0.000 0.523 57 T N 2.710 117.192 114.554 -0.120 0.000 2.916 57 T HA 0.593 4.944 4.350 0.001 0.000 0.292 57 T C -1.177 173.200 174.700 -0.538 0.000 1.055 57 T CA -0.697 61.209 62.100 -0.322 0.000 1.009 57 T CB 1.114 69.737 68.868 -0.408 0.000 1.118 57 T HN 0.530 nan 8.240 nan 0.000 0.497 58 N N 1.671 119.888 118.700 -0.805 0.000 2.655 58 N HA 0.256 4.996 4.740 0.001 0.000 0.277 58 N C -1.890 173.385 175.510 -0.392 0.000 1.177 58 N CA -0.337 52.339 53.050 -0.623 0.000 0.882 58 N CB 0.605 38.670 38.487 -0.704 0.000 1.481 58 N HN 0.582 nan 8.380 nan 0.000 0.547 59 Y N 0.592 120.864 120.300 -0.047 0.000 2.519 59 Y HA 0.402 4.952 4.550 0.001 0.000 0.324 59 Y C 1.219 177.168 175.900 0.081 0.000 1.214 59 Y CA -1.273 56.763 58.100 -0.106 0.000 1.260 59 Y CB 1.035 39.453 38.460 -0.070 0.000 1.311 59 Y HN 0.405 nan 8.280 nan 0.000 0.505 60 N N 0.677 119.475 118.700 0.163 0.000 2.442 60 N HA -0.006 4.735 4.740 0.001 0.000 0.265 60 N C 0.538 176.185 175.510 0.230 0.000 1.138 60 N CA 0.372 53.613 53.050 0.319 0.000 0.956 60 N CB 1.298 39.903 38.487 0.196 0.000 1.067 60 N HN 0.725 nan 8.380 nan 0.000 0.474 61 T N 1.695 116.388 114.554 0.231 0.000 2.721 61 T HA -0.208 4.143 4.350 0.001 0.000 0.268 61 T C 1.692 176.464 174.700 0.119 0.000 1.038 61 T CA 2.234 64.428 62.100 0.158 0.000 1.145 61 T CB -0.215 68.732 68.868 0.133 0.000 0.858 61 T HN 0.759 nan 8.240 nan 0.000 0.459 62 S N 0.476 116.248 115.700 0.121 0.000 2.603 62 S HA 0.152 4.623 4.470 0.001 0.000 0.229 62 S C 1.450 176.092 174.600 0.070 0.000 0.972 62 S CA 0.352 58.606 58.200 0.090 0.000 0.935 62 S CB -0.376 62.882 63.200 0.096 0.000 0.769 62 S HN 0.511 nan 8.310 nan 0.000 0.536 63 L N -0.406 120.855 121.223 0.063 0.000 3.086 63 L HA 0.393 4.734 4.340 0.001 0.000 0.274 63 L C 2.031 178.884 176.870 -0.028 0.000 1.184 63 L CA -0.198 54.650 54.840 0.014 0.000 1.002 63 L CB -0.003 42.053 42.059 -0.005 0.000 1.383 63 L HN 0.154 nan 8.230 nan 0.000 0.582 64 K N 1.384 121.802 120.400 0.030 0.000 2.059 64 K HA -0.237 4.084 4.320 0.001 0.000 0.212 64 K C 2.139 178.738 176.600 -0.003 0.000 1.050 64 K CA 2.239 58.556 56.287 0.050 0.000 0.927 64 K CB 0.044 32.618 32.500 0.122 0.000 0.714 64 K HN 0.391 nan 8.250 nan 0.000 0.447 65 S N -0.248 115.452 115.700 -0.000 0.000 2.489 65 S HA -0.027 4.443 4.470 0.001 0.000 0.228 65 S C 1.549 176.124 174.600 -0.042 0.000 0.995 65 S CA 0.424 58.619 58.200 -0.009 0.000 0.934 65 S CB -0.023 63.179 63.200 0.005 0.000 0.771 65 S HN 0.348 nan 8.310 nan 0.000 0.522 66 R N -0.245 120.214 120.500 -0.068 0.000 2.307 66 R HA 0.512 4.853 4.340 0.001 0.000 0.200 66 R C 0.449 176.664 176.300 -0.142 0.000 0.893 66 R CA -0.035 56.016 56.100 -0.082 0.000 1.042 66 R CB 0.304 30.572 30.300 -0.053 0.000 1.059 66 R HN 0.401 nan 8.270 nan 0.000 0.530 67 I N 0.136 120.564 120.570 -0.237 0.000 2.577 67 I HA 0.310 4.481 4.170 0.001 0.000 0.305 67 I C -0.936 174.885 176.117 -0.492 0.000 0.986 67 I CA -0.555 60.523 61.300 -0.371 0.000 1.189 67 I CB 1.929 39.637 38.000 -0.487 0.000 1.355 67 I HN -0.098 nan 8.210 nan 0.000 0.476 68 S N 6.957 122.432 115.700 -0.375 0.000 2.649 68 S HA 0.554 5.025 4.470 0.001 0.000 0.274 68 S C -1.133 173.454 174.600 -0.022 0.000 1.176 68 S CA -0.596 57.489 58.200 -0.193 0.000 0.988 68 S CB 0.880 64.039 63.200 -0.067 0.000 1.071 68 S HN 0.468 nan 8.310 nan 0.000 0.478 69 I N 4.842 125.540 120.570 0.213 0.000 2.389 69 I HA 0.435 4.606 4.170 0.001 0.000 0.288 69 I C 0.414 176.762 176.117 0.385 0.000 0.999 69 I CA -0.333 61.190 61.300 0.373 0.000 1.129 69 I CB 2.052 40.376 38.000 0.541 0.000 1.288 69 I HN 0.756 nan 8.210 nan 0.000 0.444 70 T N 3.558 118.367 114.554 0.425 0.000 2.773 70 T HA 0.838 5.188 4.350 0.001 0.000 0.278 70 T C -0.485 174.550 174.700 0.559 0.000 1.011 70 T CA -0.987 61.359 62.100 0.410 0.000 1.014 70 T CB 2.313 71.369 68.868 0.312 0.000 1.293 70 T HN 0.750 nan 8.240 nan 0.000 0.554 71 R N -0.659 120.136 120.500 0.492 0.000 2.734 71 R HA 0.634 4.975 4.340 0.001 0.000 0.271 71 R C -2.154 174.419 176.300 0.454 0.000 1.021 71 R CA -0.891 55.473 56.100 0.441 0.000 0.893 71 R CB 1.381 31.836 30.300 0.257 0.000 1.244 71 R HN 0.592 nan 8.270 nan 0.000 0.464 72 D N 0.837 121.479 120.400 0.403 0.000 2.446 72 D HA 0.216 4.857 4.640 0.001 0.000 0.251 72 D C -0.095 176.310 176.300 0.176 0.000 1.137 72 D CA -0.416 53.771 54.000 0.313 0.000 0.890 72 D CB 1.816 42.857 40.800 0.401 0.000 1.071 72 D HN 0.570 nan 8.370 nan 0.000 0.528 73 S N 1.125 116.906 115.700 0.134 0.000 2.400 73 S HA -0.190 4.280 4.470 0.001 0.000 0.232 73 S C 2.054 176.695 174.600 0.068 0.000 1.025 73 S CA 1.541 59.793 58.200 0.087 0.000 0.993 73 S CB 0.019 63.263 63.200 0.073 0.000 0.808 73 S HN 0.673 nan 8.310 nan 0.000 0.478 74 S N 1.744 117.490 115.700 0.076 0.000 2.402 74 S HA 0.000 4.471 4.470 0.001 0.000 0.229 74 S C 1.450 176.085 174.600 0.059 0.000 1.021 74 S CA 0.720 58.955 58.200 0.058 0.000 0.974 74 S CB -0.262 62.972 63.200 0.057 0.000 0.800 74 S HN 0.493 nan 8.310 nan 0.000 0.484 75 K N 1.136 121.586 120.400 0.083 0.000 2.374 75 K HA 0.238 4.559 4.320 0.001 0.000 0.196 75 K C 0.125 176.761 176.600 0.060 0.000 1.023 75 K CA 0.003 56.336 56.287 0.077 0.000 1.103 75 K CB -0.138 32.431 32.500 0.115 0.000 0.848 75 K HN 0.470 nan 8.250 nan 0.000 0.528 76 N N 2.549 121.285 118.700 0.059 0.000 2.708 76 N HA -0.191 4.550 4.740 0.001 0.000 0.255 76 N C -1.370 174.165 175.510 0.042 0.000 1.046 76 N CA 0.421 53.499 53.050 0.046 0.000 0.715 76 N CB -0.489 38.014 38.487 0.027 0.000 0.895 76 N HN 0.434 nan 8.380 nan 0.000 0.545 77 Q N 0.184 119.994 119.800 0.016 0.000 2.418 77 Q HA 0.652 4.993 4.340 0.001 0.000 0.282 77 Q C -0.873 174.959 176.000 -0.280 0.000 1.044 77 Q CA -1.045 54.684 55.803 -0.123 0.000 0.813 77 Q CB 1.294 29.902 28.738 -0.216 0.000 1.428 77 Q HN 0.249 nan 8.270 nan 0.000 0.402 78 F N -0.827 118.756 119.950 -0.613 0.000 2.593 78 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 78 F C -1.525 173.927 175.800 -0.581 0.000 1.060 78 F CA -1.227 56.442 58.000 -0.551 0.000 0.940 78 F CB 1.385 40.313 39.000 -0.121 0.000 1.268 78 F HN 0.447 nan 8.300 nan 0.000 0.475 79 F N 1.667 121.860 119.950 0.405 0.000 2.593 79 F HA 0.723 5.252 4.527 0.002 0.000 0.320 79 F C -1.038 174.889 175.800 0.213 0.000 1.060 79 F CA -1.244 56.919 58.000 0.271 0.000 0.940 79 F CB 1.842 40.898 39.000 0.093 0.000 1.268 79 F HN 0.583 nan 8.300 nan 0.000 0.475 80 L N 1.922 123.055 121.223 -0.150 0.000 2.365 80 L HA 0.609 4.950 4.340 0.001 0.000 0.273 80 L C -1.018 175.634 176.870 -0.363 0.000 1.000 80 L CA -0.269 54.224 54.840 -0.577 0.000 0.819 80 L CB 1.829 42.885 42.059 -1.672 0.000 1.284 80 L HN 0.770 nan 8.230 nan 0.000 0.418 81 Q N 4.166 123.815 119.800 -0.253 0.000 2.372 81 Q HA 0.859 5.200 4.340 0.001 0.000 0.273 81 Q C -1.807 174.068 176.000 -0.208 0.000 1.078 81 Q CA -0.639 55.040 55.803 -0.207 0.000 0.806 81 Q CB 2.509 31.168 28.738 -0.131 0.000 1.332 81 Q HN 0.846 nan 8.270 nan 0.000 0.435 82 V N -1.369 118.542 119.914 -0.005 0.000 3.175 82 V HA 0.736 4.857 4.120 0.001 0.000 0.264 82 V C -1.138 174.973 176.094 0.028 0.000 1.816 82 V CA -0.207 62.102 62.300 0.016 0.000 0.989 82 V CB 1.065 32.894 31.823 0.010 0.000 1.332 82 V HN 1.001 nan 8.190 nan 0.000 0.466 83 T N -2.776 111.807 114.554 0.048 0.000 2.778 83 T HA 0.569 4.919 4.350 0.001 0.000 0.293 83 T C 0.951 175.694 174.700 0.072 0.000 1.144 83 T CA 0.200 62.329 62.100 0.048 0.000 1.010 83 T CB 1.218 70.109 68.868 0.038 0.000 1.325 83 T HN 2.237 nan 8.240 nan 0.000 0.515 84 T N -1.068 113.526 114.554 0.067 0.000 3.077 84 T HA -0.012 4.338 4.350 0.001 0.000 0.269 84 T C 1.196 175.953 174.700 0.095 0.000 1.146 84 T CA 0.856 63.007 62.100 0.085 0.000 1.091 84 T CB -0.403 68.506 68.868 0.068 0.000 0.892 84 T HN 0.597 nan 8.240 nan 0.000 0.533 85 E N 1.748 121.997 120.200 0.082 0.000 2.122 85 E HA -0.041 4.309 4.350 0.001 0.000 0.190 85 E C 1.758 178.471 176.600 0.188 0.000 0.977 85 E CA 0.678 57.121 56.400 0.071 0.000 0.820 85 E CB -0.314 29.395 29.700 0.014 0.000 0.770 85 E HN 0.594 nan 8.360 nan 0.000 0.462 86 D N 1.291 121.821 120.400 0.217 0.000 2.384 86 D HA -0.066 4.575 4.640 0.001 0.000 0.222 86 D C 0.074 176.580 176.300 0.343 0.000 0.976 86 D CA 0.576 54.764 54.000 0.314 0.000 0.915 86 D CB -0.190 40.741 40.800 0.218 0.000 0.896 86 D HN 0.027 nan 8.370 nan 0.000 0.523 87 T N 1.366 116.088 114.554 0.280 0.000 2.831 87 T HA 0.341 4.692 4.350 0.001 0.000 0.291 87 T C 0.271 175.130 174.700 0.265 0.000 0.981 87 T CA 0.116 62.366 62.100 0.251 0.000 1.174 87 T CB 0.747 69.739 68.868 0.206 0.000 0.929 87 T HN 0.167 nan 8.240 nan 0.000 0.532 88 A N 3.379 126.326 122.820 0.211 0.000 2.515 88 A HA 0.644 4.965 4.320 0.001 0.000 0.292 88 A C -0.391 177.195 177.584 0.004 0.000 1.065 88 A CA -0.992 51.035 52.037 -0.017 0.000 0.641 88 A CB 0.930 19.644 19.000 -0.477 0.000 1.306 88 A HN 0.529 nan 8.150 nan 0.000 0.441 89 T N 1.514 115.988 114.554 -0.134 0.000 2.743 89 T HA 0.557 4.908 4.350 0.001 0.000 0.293 89 T C -1.289 173.256 174.700 -0.260 0.000 0.945 89 T CA 0.574 62.591 62.100 -0.138 0.000 1.030 89 T CB -0.211 68.549 68.868 -0.180 0.000 0.912 89 T HN 0.317 nan 8.240 nan 0.000 0.483 90 Y N 2.627 122.803 120.300 -0.205 0.000 2.328 90 Y HA 0.500 5.051 4.550 0.001 0.000 0.337 90 Y C -0.324 175.571 175.900 -0.008 0.000 1.008 90 Y CA -1.066 57.017 58.100 -0.028 0.000 1.129 90 Y CB 0.821 39.287 38.460 0.009 0.000 1.185 90 Y HN 0.568 nan 8.280 nan 0.000 0.476 91 Y N 1.454 121.973 120.300 0.365 0.000 2.485 91 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 91 Y C 0.010 175.997 175.900 0.145 0.000 0.998 91 Y CA -1.512 56.764 58.100 0.294 0.000 1.059 91 Y CB 1.359 40.045 38.460 0.376 0.000 1.234 91 Y HN 0.676 nan 8.280 nan 0.000 0.461 92 c N 0.595 119.189 118.600 -0.010 0.000 2.435 92 c HA 1.049 5.620 4.570 0.001 0.000 0.333 92 c C -0.010 173.947 174.090 -0.222 0.000 1.202 92 c CA -0.707 55.306 56.329 -0.527 0.000 1.830 92 c CB 0.400 42.174 42.510 -1.227 0.000 2.326 92 c HN 1.088 nan 8.230 nan 0.000 0.507 93 A N 0.734 123.425 122.820 -0.215 0.000 2.581 93 A HA 0.956 5.277 4.320 0.001 0.000 0.290 93 A C -0.661 176.858 177.584 -0.107 0.000 1.119 93 A CA 0.027 51.880 52.037 -0.306 0.000 0.670 93 A CB 0.805 19.209 19.000 -0.994 0.000 1.280 93 A HN 2.445 nan 8.150 nan 0.000 0.425 94 C N 0.242 119.457 119.300 -0.141 0.000 2.994 94 C HA 0.987 5.448 4.460 0.001 0.000 0.305 94 C C -1.498 173.468 174.990 -0.040 0.000 1.251 94 C CA -0.089 58.872 59.018 -0.095 0.000 1.478 94 C CB 1.631 29.192 27.740 -0.299 0.000 1.922 94 C HN 1.318 nan 8.230 nan 0.000 0.472 95 D N 0.749 121.243 120.400 0.157 0.000 2.622 95 D HA 0.379 5.020 4.640 0.001 0.000 0.255 95 D C -1.441 175.088 176.300 0.382 0.000 1.246 95 D CA -0.202 53.931 54.000 0.223 0.000 0.795 95 D CB 1.639 42.489 40.800 0.084 0.000 1.369 95 D HN 0.744 nan 8.370 nan 0.000 0.425 96 D N 0.162 120.772 120.400 0.350 0.000 2.692 96 D HA 0.162 4.802 4.640 0.001 0.000 0.290 96 D C 0.917 177.338 176.300 0.202 0.000 1.455 96 D CA -0.574 53.564 54.000 0.230 0.000 0.796 96 D CB -0.465 40.398 40.800 0.105 0.000 1.131 96 D HN 0.382 nan 8.370 nan 0.000 0.467 97 F N 0.126 120.018 119.950 -0.097 0.000 2.546 97 F HA -0.442 4.085 4.527 0.000 0.000 0.676 97 F C 0.211 175.815 175.800 -0.326 0.000 0.489 97 F CA 1.787 59.614 58.000 -0.287 0.000 0.816 97 F CB -1.029 37.678 39.000 -0.488 0.000 1.671 97 F HN 0.080 nan 8.300 nan 0.000 0.264 98 Y N 0.653 121.076 120.300 0.205 0.000 2.475 98 Y HA 0.253 4.803 4.550 0.001 0.000 0.289 98 Y C 1.526 177.430 175.900 0.008 0.000 1.121 98 Y CA 0.992 59.149 58.100 0.094 0.000 1.257 98 Y CB -0.120 38.413 38.460 0.122 0.000 1.026 98 Y HN 0.309 nan 8.280 nan 0.000 0.555 102 Y N -0.715 119.544 120.300 -0.067 0.000 2.457 102 Y HA 0.647 5.199 4.550 0.004 0.000 0.343 102 Y C -0.841 175.068 175.900 0.015 0.000 0.994 102 Y CA -0.715 57.389 58.100 0.006 0.000 1.031 102 Y CB 1.932 40.295 38.460 -0.163 0.000 1.246 102 Y HN 0.332 nan 8.280 nan 0.000 0.449 103 W N 0.657 121.982 121.300 0.040 0.000 2.882 103 W HA 0.735 5.394 4.660 -0.001 0.000 0.345 103 W C 0.418 176.977 176.519 0.067 0.000 1.125 103 W CA -1.138 56.222 57.345 0.025 0.000 1.167 103 W CB 1.314 30.741 29.460 -0.054 0.000 1.431 103 W HN 0.689 nan 8.180 nan 0.000 0.543 104 G N 0.151 109.161 108.800 0.350 0.000 2.494 104 G HA2 0.291 4.252 3.960 0.001 0.000 0.270 104 G HA3 0.291 4.252 3.960 0.001 0.000 0.270 104 G C 0.397 175.491 174.900 0.324 0.000 1.423 104 G CA -0.192 45.059 45.100 0.250 0.000 1.055 104 G HN 0.601 nan 8.290 nan 0.000 0.536 105 Q N -1.761 118.177 119.800 0.230 0.000 2.396 105 Q HA 0.408 4.749 4.340 0.001 0.000 0.209 105 Q C 0.915 177.026 176.000 0.186 0.000 0.906 105 Q CA 0.479 56.404 55.803 0.203 0.000 0.927 105 Q CB 0.291 29.088 28.738 0.097 0.000 1.069 105 Q HN 1.460 nan 8.270 nan 0.000 0.523 106 G N 0.313 109.165 108.800 0.087 0.000 2.721 106 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 106 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 106 G C -0.865 173.913 174.900 -0.203 0.000 1.236 106 G CA -0.164 44.703 45.100 -0.388 0.000 0.786 106 G HN 0.239 nan 8.290 nan 0.000 0.616 107 T N 1.067 115.525 114.554 -0.160 0.000 2.886 107 T HA 0.647 4.998 4.350 0.001 0.000 0.292 107 T C 0.405 175.076 174.700 -0.049 0.000 1.012 107 T CA -0.582 61.476 62.100 -0.069 0.000 0.982 107 T CB 0.711 69.570 68.868 -0.015 0.000 1.018 107 T HN 0.753 nan 8.240 nan 0.000 0.451 108 I N 4.410 124.950 120.570 -0.051 0.000 2.371 108 I HA 0.414 4.585 4.170 0.001 0.000 0.290 108 I C -0.392 175.719 176.117 -0.010 0.000 1.028 108 I CA -0.602 60.685 61.300 -0.021 0.000 1.345 108 I CB 1.348 39.319 38.000 -0.048 0.000 1.407 108 I HN 0.253 nan 8.210 nan 0.000 0.501 109 V N 5.292 125.242 119.914 0.059 0.000 2.444 109 V HA 0.360 4.481 4.120 0.001 0.000 0.294 109 V C -0.010 176.118 176.094 0.057 0.000 1.022 109 V CA -0.477 61.825 62.300 0.004 0.000 0.850 109 V CB 1.852 33.599 31.823 -0.127 0.000 0.992 109 V HN 0.701 nan 8.190 nan 0.000 0.426 110 T N 4.355 118.915 114.554 0.011 0.000 2.771 110 T HA 0.505 4.855 4.350 0.001 0.000 0.281 110 T C -0.304 174.442 174.700 0.077 0.000 0.982 110 T CA -0.328 61.804 62.100 0.052 0.000 0.978 110 T CB 1.557 70.413 68.868 -0.020 0.000 0.930 110 T HN 0.338 nan 8.240 nan 0.000 0.447 111 V N 3.616 123.601 119.914 0.118 0.000 2.311 111 V HA 0.704 4.824 4.120 0.001 0.000 0.275 111 V C 0.088 176.271 176.094 0.148 0.000 1.022 111 V CA -0.261 62.103 62.300 0.107 0.000 0.830 111 V CB 0.916 32.796 31.823 0.094 0.000 1.012 111 V HN 0.925 nan 8.190 nan 0.000 0.452 112 S N 2.865 118.668 115.700 0.171 0.000 2.547 112 S HA 0.389 4.860 4.470 0.001 0.000 0.270 112 S C 0.544 175.229 174.600 0.140 0.000 1.150 112 S CA 0.133 58.446 58.200 0.189 0.000 0.850 112 S CB 2.173 65.597 63.200 0.374 0.000 1.118 112 S HN 0.850 nan 8.310 nan 0.000 0.461 113 S N 1.794 117.532 115.700 0.063 0.000 2.577 113 S HA 0.532 5.002 4.470 0.001 0.000 0.219 113 S C 0.777 175.365 174.600 -0.020 0.000 0.962 113 S CA 0.156 58.373 58.200 0.029 0.000 0.921 113 S CB -0.111 63.093 63.200 0.006 0.000 0.789 113 S HN 1.101 nan 8.310 nan 0.000 0.497 114 A N 1.918 124.680 122.820 -0.095 0.000 2.406 114 A HA 0.412 4.732 4.320 0.001 0.000 0.243 114 A C 0.322 177.805 177.584 -0.168 0.000 1.082 114 A CA -0.450 51.399 52.037 -0.313 0.000 0.786 114 A CB 0.167 18.631 19.000 -0.895 0.000 1.029 114 A HN 0.509 nan 8.150 nan 0.000 0.495 115 K N 0.928 121.229 120.400 -0.165 0.000 2.339 115 K HA 0.208 4.528 4.320 0.001 0.000 0.286 115 K C -0.430 176.273 176.600 0.172 0.000 1.050 115 K CA -0.053 56.239 56.287 0.008 0.000 0.956 115 K CB 0.245 32.739 32.500 -0.011 0.000 0.990 115 K HN 0.666 nan 8.250 nan 0.000 0.475 116 T N 3.543 118.258 114.554 0.267 0.000 2.867 116 T HA 0.053 4.403 4.350 0.001 0.000 0.297 116 T C -0.520 174.348 174.700 0.281 0.000 0.989 116 T CA 0.315 62.627 62.100 0.353 0.000 1.159 116 T CB 0.449 69.446 68.868 0.215 0.000 0.928 116 T HN 0.552 nan 8.240 nan 0.000 0.538 117 T N 6.605 121.376 114.554 0.361 0.000 2.886 117 T HA 0.468 4.819 4.350 0.001 0.000 0.292 117 T C -2.661 172.203 174.700 0.273 0.000 1.012 117 T CA -1.425 60.830 62.100 0.258 0.000 0.982 117 T CB 1.950 70.936 68.868 0.197 0.000 1.018 117 T HN 0.202 nan 8.240 nan 0.000 0.451 118 P HA 0.312 nan 4.420 nan 0.000 0.274 118 P C -2.505 174.824 177.300 0.048 0.000 1.231 118 P CA -1.434 61.755 63.100 0.148 0.000 0.790 118 P CB -0.062 31.701 31.700 0.104 0.000 0.951 119 P HA 0.201 nan 4.420 nan 0.000 0.282 119 P C -0.907 176.329 177.300 -0.106 0.000 1.259 119 P CA -0.357 62.704 63.100 -0.065 0.000 0.826 119 P CB 0.965 32.501 31.700 -0.273 0.000 1.064 120 S N 0.205 115.813 115.700 -0.153 0.000 2.437 120 S HA 0.383 4.854 4.470 0.001 0.000 0.305 120 S C -0.198 174.055 174.600 -0.577 0.000 1.109 120 S CA -0.572 57.413 58.200 -0.359 0.000 1.099 120 S CB 0.724 63.703 63.200 -0.369 0.000 1.004 120 S HN 0.178 nan 8.310 nan 0.000 0.475 121 V N 4.994 124.579 119.914 -0.549 0.000 2.334 121 V HA 0.386 4.506 4.120 0.001 0.000 0.281 121 V C -1.349 174.506 176.094 -0.398 0.000 1.016 121 V CA -0.649 61.403 62.300 -0.414 0.000 0.832 121 V CB 0.070 31.754 31.823 -0.232 0.000 0.999 121 V HN 0.758 nan 8.190 nan 0.000 0.439 122 Y N 6.452 126.763 120.300 0.019 0.000 2.341 122 Y HA 0.557 5.108 4.550 0.002 0.000 0.337 122 Y C -2.013 173.913 175.900 0.043 0.000 1.014 122 Y CA -3.387 54.732 58.100 0.031 0.000 1.111 122 Y CB 1.431 39.914 38.460 0.038 0.000 1.194 122 Y HN 0.411 nan 8.280 nan 0.000 0.462 123 P HA 0.245 nan 4.420 nan 0.000 0.278 123 P C -0.964 176.430 177.300 0.156 0.000 1.238 123 P CA -0.217 62.980 63.100 0.161 0.000 0.794 123 P CB 1.530 33.319 31.700 0.148 0.000 0.955 124 L N 2.105 123.412 121.223 0.141 0.000 2.337 124 L HA 0.571 4.912 4.340 0.001 0.000 0.269 124 L C 0.540 177.432 176.870 0.037 0.000 1.018 124 L CA -0.657 54.240 54.840 0.095 0.000 0.876 124 L CB 1.195 43.313 42.059 0.099 0.000 1.236 124 L HN 0.389 nan 8.230 nan 0.000 0.436 125 A N 4.249 127.101 122.820 0.053 0.000 2.281 125 A HA 0.980 5.301 4.320 0.001 0.000 0.329 125 A C -2.249 175.364 177.584 0.048 0.000 1.122 125 A CA -1.025 51.039 52.037 0.044 0.000 0.850 125 A CB 0.418 19.531 19.000 0.188 0.000 1.207 125 A HN 0.510 nan 8.150 nan 0.000 0.495 135 M N 2.438 122.053 119.600 0.024 0.000 2.395 135 M HA 0.631 5.112 4.480 0.001 0.000 0.307 135 M C -1.057 175.253 176.300 0.017 0.000 1.091 135 M CA -0.459 54.851 55.300 0.017 0.000 0.919 135 M CB 1.454 34.053 32.600 -0.001 0.000 1.662 135 M HN 0.225 nan 8.290 nan 0.000 0.440 136 V N 2.482 122.402 119.914 0.011 0.000 2.680 136 V HA 0.681 4.801 4.120 0.001 0.000 0.309 136 V C -0.560 175.466 176.094 -0.113 0.000 1.052 136 V CA -0.132 62.160 62.300 -0.013 0.000 0.908 136 V CB 2.375 34.240 31.823 0.069 0.000 1.001 136 V HN 0.951 nan 8.190 nan 0.000 0.431 137 T N 7.648 122.126 114.554 -0.127 0.000 2.795 137 T HA 0.705 5.056 4.350 0.001 0.000 0.282 137 T C -0.615 173.931 174.700 -0.257 0.000 0.980 137 T CA -0.125 61.870 62.100 -0.175 0.000 1.012 137 T CB 1.102 69.915 68.868 -0.091 0.000 0.936 137 T HN 0.424 nan 8.240 nan 0.000 0.457 138 L N 1.724 122.732 121.223 -0.358 0.000 2.271 138 L HA 0.968 5.309 4.340 0.001 0.000 0.265 138 L C 0.725 177.469 176.870 -0.210 0.000 1.013 138 L CA -0.527 54.089 54.840 -0.373 0.000 0.820 138 L CB 1.599 43.313 42.059 -0.576 0.000 1.352 138 L HN 0.831 nan 8.230 nan 0.000 0.443 139 G N -1.652 107.153 108.800 0.009 0.000 2.687 139 G HA2 0.576 4.537 3.960 0.001 0.000 0.291 139 G HA3 0.576 4.537 3.960 0.001 0.000 0.291 139 G C -2.163 172.999 174.900 0.437 0.000 1.420 139 G CA -0.498 44.743 45.100 0.235 0.000 0.796 139 G HN 0.679 nan 8.290 nan 0.000 0.485 140 c N 0.410 119.244 118.600 0.389 0.000 2.705 140 c HA 0.644 5.215 4.570 0.001 0.000 0.369 140 c C -1.249 172.937 174.090 0.161 0.000 1.069 140 c CA -0.702 55.754 56.329 0.211 0.000 1.260 140 c CB 0.091 42.617 42.510 0.026 0.000 1.764 140 c HN 0.832 nan 8.230 nan 0.000 0.469 141 L N 7.177 128.485 121.223 0.142 0.000 2.265 141 L HA 0.708 5.049 4.340 0.001 0.000 0.289 141 L C -0.565 176.347 176.870 0.070 0.000 1.033 141 L CA 0.124 55.054 54.840 0.150 0.000 0.814 141 L CB 1.452 43.645 42.059 0.223 0.000 1.203 141 L HN 0.532 nan 8.230 nan 0.000 0.423 142 V N 6.265 126.220 119.914 0.068 0.000 2.294 142 V HA 0.462 4.583 4.120 0.001 0.000 0.272 142 V C -0.027 176.170 176.094 0.172 0.000 1.027 142 V CA -0.593 61.715 62.300 0.013 0.000 0.823 142 V CB 0.464 32.254 31.823 -0.054 0.000 1.030 142 V HN 0.838 nan 8.190 nan 0.000 0.457 143 K N 2.305 122.779 120.400 0.125 0.000 2.444 143 K HA 0.859 5.179 4.320 0.001 0.000 0.252 143 K C 0.502 177.207 176.600 0.176 0.000 0.993 143 K CA -0.328 56.080 56.287 0.202 0.000 0.847 143 K CB 2.172 34.778 32.500 0.176 0.000 1.340 143 K HN 0.784 nan 8.250 nan 0.000 0.446 144 G N 0.485 109.361 108.800 0.127 0.000 2.137 144 G HA2 -0.260 3.701 3.960 0.001 0.000 0.237 144 G HA3 -0.260 3.701 3.960 0.001 0.000 0.237 144 G C -0.617 174.362 174.900 0.132 0.000 1.002 144 G CA 0.831 45.987 45.100 0.093 0.000 0.702 144 G HN 0.791 nan 8.290 nan 0.000 0.515 145 Y N -1.871 118.455 120.300 0.045 0.000 2.567 145 Y HA 0.885 5.436 4.550 0.002 0.000 0.333 145 Y C -0.513 175.538 175.900 0.252 0.000 1.106 145 Y CA -3.085 55.018 58.100 0.006 0.000 1.157 145 Y CB 1.486 39.749 38.460 -0.328 0.000 1.277 145 Y HN 0.504 nan 8.280 nan 0.000 0.490 146 F N 3.081 123.183 119.950 0.255 0.000 2.669 146 F HA 0.582 5.110 4.527 0.002 0.000 0.315 146 F C -3.101 172.960 175.800 0.436 0.000 1.109 146 F CA -1.812 56.381 58.000 0.321 0.000 1.028 146 F CB 2.203 41.311 39.000 0.179 0.000 1.287 146 F HN 0.486 nan 8.300 nan 0.000 0.452 147 P HA 0.292 nan 4.420 nan 0.000 0.325 147 P C -1.004 176.226 177.300 -0.116 0.000 1.298 147 P CA -0.253 62.364 63.100 -0.805 0.000 0.771 147 P CB 1.386 32.443 31.700 -1.072 0.000 1.389 148 E N 0.163 120.147 120.200 -0.360 0.000 2.371 148 E HA 0.267 4.618 4.350 0.001 0.000 0.257 148 E C -1.809 174.721 176.600 -0.117 0.000 1.134 148 E CA -1.085 55.157 56.400 -0.263 0.000 0.919 148 E CB -0.034 29.388 29.700 -0.463 0.000 1.025 148 E HN 0.416 nan 8.360 nan 0.000 0.438 149 P HA 0.396 nan 4.420 nan 0.000 0.290 149 P C -0.869 176.418 177.300 -0.021 0.000 1.302 149 P CA -0.601 62.467 63.100 -0.055 0.000 0.893 149 P CB 1.597 33.257 31.700 -0.068 0.000 1.272 150 V N -0.253 119.601 119.914 -0.100 0.000 2.914 150 V HA 0.567 4.688 4.120 0.001 0.000 0.314 150 V C -0.008 176.008 176.094 -0.129 0.000 1.084 150 V CA -0.439 61.749 62.300 -0.187 0.000 0.963 150 V CB 2.247 33.779 31.823 -0.486 0.000 1.025 150 V HN 0.838 nan 8.190 nan 0.000 0.432 151 T N 0.347 114.825 114.554 -0.126 0.000 2.841 151 T HA 0.829 5.180 4.350 0.001 0.000 0.283 151 T C -1.028 173.594 174.700 -0.130 0.000 1.000 151 T CA -0.706 61.334 62.100 -0.101 0.000 0.977 151 T CB 1.639 70.458 68.868 -0.081 0.000 0.979 151 T HN 0.368 nan 8.240 nan 0.000 0.446 152 V N 3.315 123.159 119.914 -0.118 0.000 2.531 152 V HA 0.782 4.902 4.120 0.001 0.000 0.301 152 V C 0.267 176.263 176.094 -0.163 0.000 1.034 152 V CA -0.624 61.568 62.300 -0.180 0.000 0.865 152 V CB 1.817 33.546 31.823 -0.157 0.000 0.995 152 V HN 1.321 nan 8.190 nan 0.000 0.424 153 T N 0.184 114.587 114.554 -0.251 0.000 2.901 153 T HA 0.749 5.100 4.350 0.001 0.000 0.293 153 T C -1.513 173.002 174.700 -0.308 0.000 1.084 153 T CA -0.742 61.272 62.100 -0.143 0.000 1.008 153 T CB 1.989 70.817 68.868 -0.068 0.000 1.170 153 T HN 0.434 nan 8.240 nan 0.000 0.509 154 W N 0.799 122.082 121.300 -0.028 0.000 2.600 154 W HA 0.565 5.225 4.660 0.000 0.000 0.325 154 W C -0.149 176.362 176.519 -0.013 0.000 1.034 154 W CA -0.340 56.991 57.345 -0.023 0.000 1.226 154 W CB 0.986 30.428 29.460 -0.031 0.000 1.379 154 W HN 0.852 nan 8.180 nan 0.000 0.466 155 N N 1.964 120.775 118.700 0.184 0.000 2.727 155 N HA -0.241 4.499 4.740 0.001 0.000 0.251 155 N C 0.333 175.885 175.510 0.069 0.000 1.040 155 N CA 1.551 54.673 53.050 0.120 0.000 0.712 155 N CB -1.572 36.998 38.487 0.140 0.000 0.912 155 N HN 0.519 nan 8.380 nan 0.000 0.545 156 S N -3.190 112.527 115.700 0.028 0.000 3.358 156 S HA -0.188 4.283 4.470 0.001 0.000 0.309 156 S C 1.436 176.046 174.600 0.018 0.000 1.247 156 S CA 1.880 60.084 58.200 0.006 0.000 0.961 156 S CB -1.540 61.665 63.200 0.008 0.000 1.074 156 S HN 1.768 nan 8.310 nan 0.000 0.625 157 G N -0.404 108.422 108.800 0.044 0.000 2.201 157 G HA2 -0.285 3.676 3.960 0.001 0.000 0.212 157 G HA3 -0.285 3.676 3.960 0.001 0.000 0.212 157 G C 0.883 175.813 174.900 0.050 0.000 0.994 157 G CA 0.808 45.935 45.100 0.046 0.000 0.644 157 G HN 1.594 nan 8.290 nan 0.000 0.508 158 S N -0.711 115.022 115.700 0.055 0.000 2.447 158 S HA 0.287 4.758 4.470 0.001 0.000 0.233 158 S C 1.017 175.645 174.600 0.046 0.000 1.006 158 S CA 0.576 58.802 58.200 0.044 0.000 0.957 158 S CB 0.199 63.426 63.200 0.044 0.000 0.773 158 S HN 0.414 nan 8.310 nan 0.000 0.507 159 L N 3.140 124.408 121.223 0.075 0.000 2.272 159 L HA 0.435 4.776 4.340 0.001 0.000 0.284 159 L C 0.951 177.852 176.870 0.051 0.000 1.045 159 L CA 0.208 55.080 54.840 0.053 0.000 0.842 159 L CB 0.930 43.036 42.059 0.078 0.000 1.224 159 L HN 0.542 nan 8.230 nan 0.000 0.430 160 S N 1.050 116.752 115.700 0.003 0.000 2.807 160 S HA 0.082 4.552 4.470 0.001 0.000 0.247 160 S C 0.774 175.334 174.600 -0.067 0.000 1.078 160 S CA 0.119 58.313 58.200 -0.010 0.000 0.867 160 S CB 0.266 63.462 63.200 -0.007 0.000 0.797 160 S HN 0.548 nan 8.310 nan 0.000 0.515 161 S N 0.642 116.297 115.700 -0.076 0.000 2.584 161 S HA 0.594 5.065 4.470 0.001 0.000 0.273 161 S C 1.171 175.679 174.600 -0.153 0.000 1.311 161 S CA 0.169 58.302 58.200 -0.110 0.000 1.034 161 S CB 0.489 63.642 63.200 -0.077 0.000 0.939 161 S HN 1.790 nan 8.310 nan 0.000 0.513 162 G N 0.455 109.128 108.800 -0.212 0.000 2.157 162 G HA2 -0.194 3.767 3.960 0.001 0.000 0.248 162 G HA3 -0.194 3.767 3.960 0.001 0.000 0.248 162 G C -0.108 174.596 174.900 -0.326 0.000 0.979 162 G CA 0.000 44.961 45.100 -0.232 0.000 0.650 162 G HN 1.116 nan 8.290 nan 0.000 0.529 163 V N 0.331 120.020 119.914 -0.376 0.000 2.547 163 V HA 0.707 4.827 4.120 0.001 0.000 0.299 163 V C -0.123 175.685 176.094 -0.475 0.000 1.040 163 V CA -0.715 61.382 62.300 -0.339 0.000 0.913 163 V CB 1.753 33.483 31.823 -0.156 0.000 0.992 163 V HN 0.392 nan 8.190 nan 0.000 0.449 164 H N 1.110 120.086 119.070 -0.156 0.000 3.013 164 H HA 0.454 5.011 4.556 0.002 0.000 0.326 164 H C -0.511 174.574 175.328 -0.404 0.000 0.973 164 H CA -0.335 55.506 56.048 -0.345 0.000 1.369 164 H CB 1.544 31.053 29.762 -0.421 0.000 1.598 164 H HN 0.600 nan 8.280 nan 0.000 0.518 165 T N 4.497 118.908 114.554 -0.238 0.000 2.743 165 T HA 0.274 4.625 4.350 0.001 0.000 0.292 165 T C -0.294 174.257 174.700 -0.249 0.000 0.972 165 T CA -0.550 61.487 62.100 -0.106 0.000 0.967 165 T CB 0.066 68.944 68.868 0.015 0.000 0.926 165 T HN 0.222 nan 8.240 nan 0.000 0.459 166 F N 3.719 123.740 119.950 0.118 0.000 2.384 166 F HA 0.397 4.926 4.527 0.002 0.000 0.338 166 F C -1.751 174.102 175.800 0.089 0.000 1.103 166 F CA -2.649 55.407 58.000 0.093 0.000 1.157 166 F CB 0.101 39.150 39.000 0.082 0.000 1.167 166 F HN 0.326 nan 8.300 nan 0.000 0.529 167 P HA 0.065 nan 4.420 nan 0.000 0.262 167 P C -0.689 176.732 177.300 0.202 0.000 1.182 167 P CA -0.044 63.161 63.100 0.175 0.000 0.761 167 P CB 0.361 32.152 31.700 0.152 0.000 0.795 168 A N 3.378 126.310 122.820 0.188 0.000 2.466 168 A HA 0.317 4.638 4.320 0.001 0.000 0.238 168 A C -0.128 177.614 177.584 0.264 0.000 1.074 168 A CA -0.020 52.160 52.037 0.238 0.000 0.774 168 A CB 0.151 19.291 19.000 0.232 0.000 1.015 168 A HN 0.390 nan 8.150 nan 0.000 0.498 169 V N 2.744 122.799 119.914 0.235 0.000 2.448 169 V HA 0.361 4.482 4.120 0.001 0.000 0.295 169 V C -0.295 175.832 176.094 0.056 0.000 1.025 169 V CA -0.528 61.862 62.300 0.149 0.000 0.859 169 V CB 1.281 33.151 31.823 0.079 0.000 0.988 169 V HN 0.829 nan 8.190 nan 0.000 0.431 170 L N 4.539 125.714 121.223 -0.079 0.000 2.312 170 L HA 0.643 4.984 4.340 0.001 0.000 0.281 170 L C -0.304 176.432 176.870 -0.224 0.000 1.070 170 L CA 0.629 55.220 54.840 -0.414 0.000 0.805 170 L CB 1.207 42.917 42.059 -0.583 0.000 1.174 170 L HN 0.860 nan 8.230 nan 0.000 0.434 171 Q N 3.147 122.807 119.800 -0.232 0.000 2.313 171 Q HA 0.327 4.668 4.340 0.001 0.000 0.255 171 Q C -0.693 175.220 176.000 -0.145 0.000 0.944 171 Q CA -0.252 55.467 55.803 -0.141 0.000 0.881 171 Q CB 1.482 30.168 28.738 -0.087 0.000 1.375 171 Q HN 0.792 nan 8.270 nan 0.000 0.422 172 S N 4.026 119.650 115.700 -0.127 0.000 3.631 172 S HA -0.164 4.307 4.470 0.001 0.000 0.366 172 S C -0.250 174.249 174.600 -0.167 0.000 0.993 172 S CA 1.180 59.307 58.200 -0.122 0.000 1.167 172 S CB -1.141 62.005 63.200 -0.090 0.000 0.909 172 S HN 1.013 nan 8.310 nan 0.000 0.478 173 D N -1.202 119.067 120.400 -0.218 0.000 3.059 173 D HA -0.200 4.440 4.640 0.001 0.000 0.220 173 D C -0.150 175.982 176.300 -0.281 0.000 1.169 173 D CA 1.519 55.330 54.000 -0.316 0.000 0.902 173 D CB -0.900 39.670 40.800 -0.384 0.000 1.116 173 D HN 0.614 nan 8.370 nan 0.000 0.417 174 L N -0.070 121.014 121.223 -0.231 0.000 2.401 174 L HA 0.444 4.785 4.340 0.001 0.000 0.266 174 L C -0.237 176.454 176.870 -0.298 0.000 0.991 174 L CA -0.945 53.802 54.840 -0.156 0.000 0.818 174 L CB 1.669 43.676 42.059 -0.088 0.000 1.321 174 L HN -0.198 nan 8.230 nan 0.000 0.413 175 Y N 0.344 120.429 120.300 -0.357 0.000 2.376 175 Y HA 0.517 5.068 4.550 0.002 0.000 0.325 175 Y C 0.359 175.991 175.900 -0.447 0.000 1.199 175 Y CA -0.251 57.534 58.100 -0.525 0.000 1.206 175 Y CB 2.195 40.062 38.460 -0.988 0.000 1.229 175 Y HN 0.374 nan 8.280 nan 0.000 0.480 176 T N 4.360 118.927 114.554 0.021 0.000 2.881 176 T HA 0.583 4.934 4.350 0.001 0.000 0.290 176 T C -1.498 173.333 174.700 0.219 0.000 1.000 176 T CA -0.660 61.520 62.100 0.133 0.000 0.978 176 T CB 1.031 69.953 68.868 0.089 0.000 0.997 176 T HN 0.552 nan 8.240 nan 0.000 0.443 177 L N 2.526 123.917 121.223 0.281 0.000 2.376 177 L HA 0.911 5.252 4.340 0.001 0.000 0.258 177 L C -0.885 176.114 176.870 0.214 0.000 1.013 177 L CA -0.466 54.528 54.840 0.257 0.000 0.822 177 L CB 2.108 44.340 42.059 0.287 0.000 1.388 177 L HN 0.798 nan 8.230 nan 0.000 0.413 178 S N 1.290 117.141 115.700 0.251 0.000 2.627 178 S HA 0.827 5.298 4.470 0.001 0.000 0.283 178 S C -1.011 173.831 174.600 0.403 0.000 1.127 178 S CA -0.622 57.739 58.200 0.268 0.000 0.863 178 S CB 1.831 65.150 63.200 0.198 0.000 1.121 178 S HN 0.760 nan 8.310 nan 0.000 0.479 179 S N 0.728 116.673 115.700 0.408 0.000 2.572 179 S HA 0.716 5.187 4.470 0.001 0.000 0.274 179 S C -0.939 173.972 174.600 0.518 0.000 1.150 179 S CA -0.381 58.107 58.200 0.480 0.000 0.944 179 S CB 1.196 64.673 63.200 0.463 0.000 1.071 179 S HN 1.479 nan 8.310 nan 0.000 0.479 180 S N 2.712 118.631 115.700 0.365 0.000 2.578 180 S HA 0.874 5.345 4.470 0.001 0.000 0.301 180 S C -0.783 173.665 174.600 -0.253 0.000 1.091 180 S CA -0.747 57.515 58.200 0.105 0.000 1.032 180 S CB 1.639 64.958 63.200 0.199 0.000 1.064 180 S HN 1.136 nan 8.310 nan 0.000 0.508 181 V N 1.611 121.159 119.914 -0.610 0.000 2.686 181 V HA 0.708 4.828 4.120 0.001 0.000 0.306 181 V C -1.134 174.671 176.094 -0.482 0.000 1.065 181 V CA -0.123 61.706 62.300 -0.786 0.000 0.894 181 V CB 2.193 33.064 31.823 -1.586 0.000 1.004 181 V HN 1.130 nan 8.190 nan 0.000 0.424 182 T N 6.411 120.776 114.554 -0.314 0.000 2.786 182 T HA 0.701 5.052 4.350 0.001 0.000 0.283 182 T C -0.481 174.119 174.700 -0.167 0.000 0.992 182 T CA -0.258 61.724 62.100 -0.198 0.000 0.954 182 T CB 1.259 70.067 68.868 -0.101 0.000 0.934 182 T HN 1.143 nan 8.240 nan 0.000 0.440 183 V N 1.573 121.408 119.914 -0.133 0.000 3.141 183 V HA 0.841 4.962 4.120 0.001 0.000 0.312 183 V C -3.132 172.957 176.094 -0.009 0.000 1.157 183 V CA -3.392 58.867 62.300 -0.068 0.000 1.041 183 V CB 1.717 33.508 31.823 -0.055 0.000 1.071 183 V HN 0.452 nan 8.190 nan 0.000 0.441 184 P HA 0.296 nan 4.420 nan 0.000 0.271 184 P C 0.612 177.960 177.300 0.081 0.000 1.218 184 P CA 0.140 63.263 63.100 0.038 0.000 0.780 184 P CB 0.823 32.542 31.700 0.032 0.000 0.901 185 S N 0.400 116.148 115.700 0.081 0.000 2.474 185 S HA -0.105 4.365 4.470 0.001 0.000 0.235 185 S C 1.606 176.260 174.600 0.091 0.000 0.997 185 S CA 1.281 59.550 58.200 0.114 0.000 0.949 185 S CB -0.647 62.603 63.200 0.083 0.000 0.766 185 S HN 0.498 nan 8.310 nan 0.000 0.517 186 S N 1.529 117.267 115.700 0.064 0.000 2.406 186 S HA -0.090 4.381 4.470 0.001 0.000 0.228 186 S C 2.208 176.839 174.600 0.052 0.000 1.020 186 S CA 1.366 59.592 58.200 0.043 0.000 0.965 186 S CB -0.676 62.542 63.200 0.031 0.000 0.798 186 S HN 0.835 nan 8.310 nan 0.000 0.488 187 T N -3.238 111.368 114.554 0.087 0.000 3.067 187 T HA 0.114 4.465 4.350 0.001 0.000 0.257 187 T C -0.095 174.716 174.700 0.185 0.000 1.105 187 T CA -0.141 62.025 62.100 0.109 0.000 1.104 187 T CB -0.146 68.786 68.868 0.105 0.000 0.925 187 T HN 0.493 nan 8.240 nan 0.000 0.498 188 W N 2.091 123.393 121.300 0.003 0.000 3.129 188 W HA 0.493 5.153 4.660 0.001 0.000 0.333 188 W C -2.487 174.036 176.519 0.008 0.000 1.141 188 W CA -2.290 55.060 57.345 0.008 0.000 1.224 188 W CB 2.101 31.564 29.460 0.005 0.000 1.393 188 W HN -0.262 nan 8.180 nan 0.000 0.499 189 P HA -0.060 nan 4.420 nan 0.000 0.245 189 P C 0.970 177.960 177.300 -0.517 0.000 1.212 189 P CA 0.979 63.309 63.100 -1.284 0.000 0.774 189 P CB 0.455 31.436 31.700 -1.199 0.000 0.999 190 S N 0.082 115.633 115.700 -0.250 0.000 2.378 190 S HA -0.176 4.295 4.470 0.001 0.000 0.229 190 S C 0.981 175.537 174.600 -0.073 0.000 1.052 190 S CA 1.515 59.644 58.200 -0.119 0.000 1.084 190 S CB -0.420 62.751 63.200 -0.048 0.000 0.950 190 S HN 0.338 nan 8.310 nan 0.000 0.440 191 E N 0.150 120.343 120.200 -0.013 0.000 2.285 191 E HA 0.479 4.829 4.350 0.001 0.000 0.254 191 E C 0.038 176.702 176.600 0.108 0.000 1.011 191 E CA -0.430 55.997 56.400 0.045 0.000 0.873 191 E CB 0.793 30.538 29.700 0.074 0.000 1.229 191 E HN 0.336 nan 8.360 nan 0.000 0.422 192 T N -2.102 112.534 114.554 0.136 0.000 2.875 192 T HA 0.664 5.015 4.350 0.001 0.000 0.284 192 T C -0.411 174.447 174.700 0.263 0.000 0.995 192 T CA -0.791 61.433 62.100 0.208 0.000 1.060 192 T CB 0.735 69.688 68.868 0.141 0.000 0.967 192 T HN 0.104 nan 8.240 nan 0.000 0.476 193 V N 2.728 122.851 119.914 0.348 0.000 2.540 193 V HA 0.671 4.792 4.120 0.001 0.000 0.302 193 V C -0.083 176.190 176.094 0.298 0.000 1.035 193 V CA -0.657 61.822 62.300 0.298 0.000 0.873 193 V CB 2.033 33.975 31.823 0.199 0.000 0.992 193 V HN 1.185 nan 8.190 nan 0.000 0.428 194 T N 3.093 117.816 114.554 0.281 0.000 2.921 194 T HA 0.355 4.705 4.350 0.001 0.000 0.297 194 T C -0.378 174.290 174.700 -0.053 0.000 1.013 194 T CA -0.471 61.709 62.100 0.133 0.000 0.990 194 T CB 1.163 70.071 68.868 0.067 0.000 1.023 194 T HN 0.952 nan 8.240 nan 0.000 0.447 195 c N 3.281 121.647 118.600 -0.390 0.000 2.369 195 c HA 0.666 5.236 4.570 0.001 0.000 0.358 195 c C 0.150 173.954 174.090 -0.476 0.000 1.274 195 c CA -1.265 54.520 56.329 -0.907 0.000 1.935 195 c CB -0.513 41.117 42.510 -1.467 0.000 2.431 195 c HN 0.745 nan 8.230 nan 0.000 0.545 196 N N 2.475 120.923 118.700 -0.419 0.000 2.437 196 N HA 0.488 5.229 4.740 0.001 0.000 0.259 196 N C -0.967 174.388 175.510 -0.259 0.000 0.983 196 N CA -0.205 52.694 53.050 -0.252 0.000 0.937 196 N CB 1.958 40.343 38.487 -0.169 0.000 1.122 196 N HN 0.631 nan 8.380 nan 0.000 0.499 197 V N 1.066 120.851 119.914 -0.215 0.000 2.495 197 V HA 0.743 4.864 4.120 0.001 0.000 0.298 197 V C -0.154 175.848 176.094 -0.152 0.000 1.031 197 V CA -0.810 61.367 62.300 -0.204 0.000 0.871 197 V CB 1.510 33.198 31.823 -0.225 0.000 0.988 197 V HN 0.776 nan 8.190 nan 0.000 0.432 198 A N 2.894 125.630 122.820 -0.140 0.000 2.371 198 A HA 0.733 5.054 4.320 0.001 0.000 0.311 198 A C -0.756 176.789 177.584 -0.064 0.000 1.068 198 A CA -0.482 51.498 52.037 -0.094 0.000 0.744 198 A CB 1.066 20.015 19.000 -0.084 0.000 1.239 198 A HN 1.004 nan 8.150 nan 0.000 0.435 199 H N 4.996 123.966 119.070 -0.166 0.000 2.569 199 H HA 0.244 4.801 4.556 0.001 0.000 0.247 199 H C -2.037 173.227 175.328 -0.106 0.000 1.346 199 H CA -1.912 54.034 56.048 -0.171 0.000 1.502 199 H CB 1.532 31.182 29.762 -0.187 0.000 1.512 199 H HN 0.497 nan 8.280 nan 0.000 0.502 200 P HA -0.223 nan 4.420 nan 0.000 0.217 200 P C 1.385 178.509 177.300 -0.294 0.000 1.151 200 P CA 1.640 64.617 63.100 -0.205 0.000 0.849 200 P CB 0.206 31.817 31.700 -0.147 0.000 0.787 201 A N 0.500 123.013 122.820 -0.511 0.000 2.024 201 A HA -0.135 4.186 4.320 0.001 0.000 0.220 201 A C 2.158 179.556 177.584 -0.310 0.000 1.164 201 A CA 2.238 54.018 52.037 -0.428 0.000 0.643 201 A CB -1.146 17.567 19.000 -0.480 0.000 0.806 201 A HN 0.449 nan 8.150 nan 0.000 0.451 202 S N -2.758 112.731 115.700 -0.352 0.000 2.578 202 S HA 0.327 4.798 4.470 0.001 0.000 0.231 202 S C 0.467 175.042 174.600 -0.043 0.000 0.994 202 S CA 0.671 58.828 58.200 -0.070 0.000 0.956 202 S CB -0.155 63.130 63.200 0.143 0.000 0.870 202 S HN 0.681 nan 8.310 nan 0.000 0.494 203 S N 1.165 116.810 115.700 -0.092 0.000 3.682 203 S HA -0.128 4.343 4.470 0.001 0.000 0.354 203 S C 0.058 174.642 174.600 -0.027 0.000 1.034 203 S CA 0.943 59.108 58.200 -0.058 0.000 1.084 203 S CB -2.148 61.027 63.200 -0.041 0.000 0.903 203 S HN 0.777 nan 8.310 nan 0.000 0.470 204 T N 1.945 116.493 114.554 -0.010 0.000 2.829 204 T HA 0.586 4.936 4.350 0.001 0.000 0.282 204 T C -0.014 174.672 174.700 -0.024 0.000 0.990 204 T CA -0.437 61.665 62.100 0.004 0.000 1.028 204 T CB 1.405 70.300 68.868 0.046 0.000 0.951 204 T HN 0.225 nan 8.240 nan 0.000 0.460 205 K N 2.135 122.513 120.400 -0.037 0.000 2.615 205 K HA 0.614 4.935 4.320 0.001 0.000 0.249 205 K C -1.602 174.961 176.600 -0.061 0.000 0.977 205 K CA -0.562 55.692 56.287 -0.055 0.000 0.833 205 K CB 2.005 34.477 32.500 -0.048 0.000 1.208 205 K HN 0.312 nan 8.250 nan 0.000 0.443 206 V N 2.088 121.952 119.914 -0.085 0.000 2.789 206 V HA 0.398 4.518 4.120 0.001 0.000 0.311 206 V C -1.102 174.930 176.094 -0.103 0.000 1.073 206 V CA -0.935 61.313 62.300 -0.087 0.000 0.921 206 V CB 2.209 33.972 31.823 -0.101 0.000 1.009 206 V HN 0.679 nan 8.190 nan 0.000 0.426 207 D N 3.456 123.809 120.400 -0.080 0.000 2.440 207 D HA 0.373 5.014 4.640 0.001 0.000 0.239 207 D C -0.504 175.759 176.300 -0.061 0.000 1.084 207 D CA -0.510 53.440 54.000 -0.083 0.000 0.843 207 D CB 1.849 42.618 40.800 -0.051 0.000 1.097 207 D HN 0.213 nan 8.370 nan 0.000 0.531 208 K N 2.000 122.350 120.400 -0.084 0.000 2.334 208 K HA 0.196 4.516 4.320 0.001 0.000 0.265 208 K C 0.137 176.745 176.600 0.013 0.000 1.039 208 K CA -0.532 55.736 56.287 -0.033 0.000 0.920 208 K CB 2.073 34.547 32.500 -0.043 0.000 1.160 208 K HN 0.294 nan 8.250 nan 0.000 0.451 209 K N 3.681 124.116 120.400 0.059 0.000 2.326 209 K HA 0.130 4.451 4.320 0.001 0.000 0.275 209 K C -0.145 176.556 176.600 0.168 0.000 1.018 209 K CA -0.368 55.990 56.287 0.118 0.000 0.962 209 K CB 0.551 33.118 32.500 0.112 0.000 0.953 209 K HN 0.336 nan 8.250 nan 0.000 0.475 210 I N 6.452 127.171 120.570 0.249 0.000 2.291 210 I HA 0.092 4.262 4.170 0.001 0.000 0.290 210 I C 0.209 176.604 176.117 0.463 0.000 1.050 210 I CA -0.578 60.893 61.300 0.286 0.000 1.245 210 I CB 0.359 38.471 38.000 0.187 0.000 1.405 210 I HN 0.384 nan 8.210 nan 0.000 0.478 211 V N 6.085 126.212 119.914 0.356 0.000 2.713 211 V HA 0.716 4.837 4.120 0.001 0.000 0.307 211 V C -2.247 174.076 176.094 0.381 0.000 1.052 211 V CA -1.773 60.722 62.300 0.325 0.000 0.967 211 V CB 1.082 33.003 31.823 0.163 0.000 1.019 211 V HN 0.475 nan 8.190 nan 0.000 0.459 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.251 63.100 0.252 0.000 0.800 212 P CB 0.000 31.674 31.700 -0.044 0.000 0.726