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 2isk_1_B DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.872 176.870 0.004 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 9 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 10 T N 2.221 116.779 114.554 0.007 0.000 2.716 10 T HA 0.799 5.873 4.350 1.208 0.000 0.286 10 T C -0.406 174.302 174.700 0.013 0.000 1.052 10 T CA 0.292 62.398 62.100 0.009 0.000 1.024 10 T CB 1.596 70.470 68.868 0.010 0.000 1.349 10 T HN 0.804 nan 8.240 nan 0.000 0.525 11 A N 1.007 123.836 122.820 0.014 0.000 2.540 11 A HA 0.557 5.602 4.320 1.208 0.000 0.239 11 A C 0.674 178.273 177.584 0.025 0.000 1.061 11 A CA 0.313 52.361 52.037 0.018 0.000 0.758 11 A CB -0.767 18.243 19.000 0.017 0.000 0.991 11 A HN 1.133 nan 8.150 nan 0.000 0.502 12 A N 2.396 125.235 122.820 0.031 0.000 2.371 12 A HA 0.598 5.643 4.320 1.208 0.000 0.257 12 A C 0.888 178.508 177.584 0.060 0.000 1.089 12 A CA 0.169 52.234 52.037 0.046 0.000 0.794 12 A CB 0.107 19.134 19.000 0.046 0.000 1.029 12 A HN 1.722 nan 8.150 nan 0.000 0.488 13 G N -0.385 108.465 108.800 0.083 0.000 2.476 13 G HA2 0.585 5.270 3.960 1.208 0.000 0.269 13 G HA3 0.585 5.270 3.960 1.208 0.000 0.269 13 G C -0.041 174.952 174.900 0.155 0.000 1.195 13 G CA 0.311 45.463 45.100 0.087 0.000 0.843 13 G HN 1.450 nan 8.290 nan 0.000 0.545 14 A N 0.785 123.683 122.820 0.130 0.000 2.342 14 A HA 0.733 5.777 4.320 1.208 0.000 0.323 14 A C -1.047 176.667 177.584 0.218 0.000 1.125 14 A CA -0.628 51.525 52.037 0.193 0.000 0.785 14 A CB 0.893 19.959 19.000 0.110 0.000 1.221 14 A HN 0.472 nan 8.150 nan 0.000 0.463 15 F N 1.861 121.822 119.950 0.018 0.000 2.396 15 F HA 0.407 5.659 4.527 1.209 0.000 0.343 15 F C 1.451 177.266 175.800 0.025 0.000 1.104 15 F CA -0.099 57.914 58.000 0.022 0.000 1.161 15 F CB 1.576 40.593 39.000 0.027 0.000 1.146 15 F HN 0.666 nan 8.300 nan 0.000 0.522 16 S N 0.759 116.534 115.700 0.124 0.000 2.634 16 S HA 0.120 5.314 4.470 1.208 0.000 0.261 16 S C 1.430 176.102 174.600 0.121 0.000 1.271 16 S CA -0.103 58.150 58.200 0.087 0.000 0.985 16 S CB 1.141 64.359 63.200 0.030 0.000 0.968 16 S HN 0.644 nan 8.310 nan 0.000 0.568 17 S N 0.407 116.157 115.700 0.084 0.000 2.370 17 S HA -0.160 5.035 4.470 1.208 0.000 0.226 17 S C 1.280 175.935 174.600 0.092 0.000 1.033 17 S CA 1.799 60.047 58.200 0.081 0.000 1.011 17 S CB -1.043 62.186 63.200 0.048 0.000 0.852 17 S HN 0.745 nan 8.310 nan 0.000 0.457 18 D N 0.941 121.384 120.400 0.072 0.000 2.117 18 D HA -0.043 5.321 4.640 1.208 0.000 0.198 18 D C 2.082 178.441 176.300 0.098 0.000 0.982 18 D CA 1.026 55.067 54.000 0.069 0.000 0.828 18 D CB -0.499 40.325 40.800 0.039 0.000 0.967 18 D HN 0.597 nan 8.370 nan 0.000 0.464 19 E N 0.466 120.728 120.200 0.103 0.000 2.085 19 E HA -0.202 4.873 4.350 1.208 0.000 0.194 19 E C 2.171 178.955 176.600 0.307 0.000 0.994 19 E CA 0.747 57.233 56.400 0.144 0.000 0.801 19 E CB 0.004 29.714 29.700 0.016 0.000 0.743 19 E HN 0.129 nan 8.360 nan 0.000 0.453 20 R N 0.669 121.366 120.500 0.329 0.000 2.075 20 R HA -0.110 4.955 4.340 1.208 0.000 0.232 20 R C 2.244 178.722 176.300 0.297 0.000 1.126 20 R CA 1.295 57.578 56.100 0.304 0.000 0.963 20 R CB -0.194 30.263 30.300 0.262 0.000 0.858 20 R HN 0.134 nan 8.270 nan 0.000 0.435 21 A N 0.626 123.580 122.820 0.223 0.000 1.972 21 A HA -0.090 4.954 4.320 1.208 0.000 0.219 21 A C 2.327 180.015 177.584 0.174 0.000 1.169 21 A CA 1.603 53.755 52.037 0.191 0.000 0.635 21 A CB -0.720 18.343 19.000 0.106 0.000 0.810 21 A HN 0.552 nan 8.150 nan 0.000 0.446 22 A N -0.471 122.435 122.820 0.143 0.000 1.902 22 A HA 0.006 5.050 4.320 1.208 0.000 0.217 22 A C 2.220 179.861 177.584 0.095 0.000 1.181 22 A CA 1.751 53.852 52.037 0.108 0.000 0.623 22 A CB -0.942 18.115 19.000 0.095 0.000 0.818 22 A HN 0.389 nan 8.150 nan 0.000 0.443 23 V N -1.481 118.488 119.914 0.091 0.000 2.287 23 V HA -0.308 4.536 4.120 1.208 0.000 0.248 23 V C 2.368 178.410 176.094 -0.087 0.000 1.053 23 V CA 2.112 64.399 62.300 -0.021 0.000 1.027 23 V CB -1.129 30.625 31.823 -0.114 0.000 0.646 23 V HN 0.669 nan 8.190 nan 0.000 0.447 24 Y N -0.076 120.232 120.300 0.013 0.000 2.293 24 Y HA -0.159 5.116 4.550 1.209 0.000 0.291 24 Y C 2.737 178.638 175.900 0.001 0.000 1.137 24 Y CA 1.780 59.878 58.100 -0.003 0.000 1.202 24 Y CB -0.244 38.213 38.460 -0.005 0.000 0.990 24 Y HN 0.068 nan 8.280 nan 0.000 0.537 25 R N 0.261 120.852 120.500 0.151 0.000 2.081 25 R HA -0.179 4.886 4.340 1.208 0.000 0.235 25 R C 2.384 178.719 176.300 0.059 0.000 1.131 25 R CA 1.212 57.368 56.100 0.094 0.000 0.960 25 R CB -0.413 29.934 30.300 0.078 0.000 0.856 25 R HN 0.316 nan 8.270 nan 0.000 0.436 26 A N 0.997 123.842 122.820 0.043 0.000 1.902 26 A HA -0.147 4.897 4.320 1.208 0.000 0.217 26 A C 2.134 179.716 177.584 -0.003 0.000 1.181 26 A CA 1.382 53.434 52.037 0.025 0.000 0.623 26 A CB -0.467 18.544 19.000 0.019 0.000 0.818 26 A HN 0.353 nan 8.150 nan 0.000 0.443 27 I N -0.544 120.014 120.570 -0.021 0.000 2.252 27 I HA -0.210 4.684 4.170 1.208 0.000 0.245 27 I C 2.185 178.288 176.117 -0.024 0.000 1.102 27 I CA 1.455 62.726 61.300 -0.048 0.000 1.385 27 I CB -0.381 37.574 38.000 -0.075 0.000 1.064 27 I HN 0.427 nan 8.210 nan 0.000 0.414 28 E N -0.121 120.095 120.200 0.026 0.000 2.435 28 E HA -0.093 4.982 4.350 1.208 0.000 0.195 28 E C 1.645 178.253 176.600 0.014 0.000 1.029 28 E CA 1.377 57.793 56.400 0.028 0.000 0.865 28 E CB 0.101 29.837 29.700 0.060 0.000 0.833 28 E HN 0.569 nan 8.360 nan 0.000 0.510 29 T N -1.267 113.296 114.554 0.014 0.000 2.975 29 T HA 0.083 5.157 4.350 1.208 0.000 0.257 29 T C 0.769 175.482 174.700 0.022 0.000 1.003 29 T CA -0.629 61.485 62.100 0.023 0.000 0.932 29 T CB -0.051 68.839 68.868 0.036 0.000 1.087 29 T HN -0.010 nan 8.240 nan 0.000 0.512 30 R N 1.677 122.174 120.500 -0.004 0.000 2.623 30 R HA 0.512 5.577 4.340 1.208 0.000 0.271 30 R C -0.099 176.192 176.300 -0.015 0.000 1.043 30 R CA -0.289 55.814 56.100 0.005 0.000 1.083 30 R CB 0.294 30.558 30.300 -0.060 0.000 0.974 30 R HN 0.056 nan 8.270 nan 0.000 0.436 31 R N 1.044 121.607 120.500 0.104 0.000 2.867 31 R HA 0.205 5.270 4.340 1.208 0.000 0.268 31 R C -1.198 175.307 176.300 0.342 0.000 1.014 31 R CA -1.167 55.013 56.100 0.132 0.000 0.946 31 R CB 1.779 32.161 30.300 0.136 0.000 1.208 31 R HN 0.845 nan 8.270 nan 0.000 0.477 32 D N 0.814 121.404 120.400 0.316 0.000 2.365 32 D HA 0.209 5.574 4.640 1.208 0.000 0.237 32 D C -0.656 175.783 176.300 0.231 0.000 1.190 32 D CA -0.242 54.058 54.000 0.499 0.000 0.867 32 D CB 0.856 41.916 40.800 0.434 0.000 1.050 32 D HN 0.050 nan 8.370 nan 0.000 0.491 33 V N 5.287 125.303 119.914 0.170 0.000 2.465 33 V HA 0.341 5.186 4.120 1.208 0.000 0.279 33 V C 1.025 177.048 176.094 -0.117 0.000 1.045 33 V CA -0.238 61.995 62.300 -0.111 0.000 0.938 33 V CB 1.393 32.956 31.823 -0.434 0.000 0.986 33 V HN 0.596 nan 8.190 nan 0.000 0.467 34 R N 1.963 122.386 120.500 -0.128 0.000 2.215 34 R HA 0.204 5.268 4.340 1.208 0.000 0.190 34 R C 0.828 177.164 176.300 0.059 0.000 0.968 34 R CA 0.152 56.293 56.100 0.068 0.000 1.122 34 R CB 0.140 30.463 30.300 0.039 0.000 1.151 34 R HN 0.694 nan 8.270 nan 0.000 0.582 35 D N -0.375 119.988 120.400 -0.062 0.000 2.513 35 D HA 0.095 5.459 4.640 1.208 0.000 0.222 35 D C 0.021 176.287 176.300 -0.056 0.000 1.210 35 D CA 0.210 54.213 54.000 0.004 0.000 0.825 35 D CB 0.565 41.392 40.800 0.046 0.000 1.037 35 D HN -0.028 nan 8.370 nan 0.000 0.506 36 E N -0.850 119.206 120.200 -0.240 0.000 2.498 36 E HA 0.198 5.272 4.350 1.208 0.000 0.203 36 E C -0.320 176.207 176.600 -0.121 0.000 1.013 36 E CA -0.247 56.058 56.400 -0.158 0.000 0.927 36 E CB 0.018 29.632 29.700 -0.144 0.000 1.012 36 E HN 0.172 nan 8.360 nan 0.000 0.482 37 F N 1.329 121.308 119.950 0.049 0.000 2.608 37 F HA 0.014 5.264 4.527 1.205 0.000 0.380 37 F C 0.864 176.693 175.800 0.050 0.000 1.083 37 F CA 0.129 58.155 58.000 0.043 0.000 1.266 37 F CB 0.035 39.047 39.000 0.020 0.000 1.076 37 F HN -0.108 nan 8.300 nan 0.000 0.574 38 L N 5.896 127.280 121.223 0.267 0.000 2.416 38 L HA 0.299 5.364 4.340 1.208 0.000 0.262 38 L C -1.164 175.810 176.870 0.173 0.000 1.093 38 L CA -1.729 53.224 54.840 0.188 0.000 0.801 38 L CB 0.943 43.116 42.059 0.190 0.000 1.191 38 L HN 0.408 nan 8.230 nan 0.000 0.459 39 P HA 0.005 nan 4.420 nan 0.000 0.245 39 P C -0.204 177.156 177.300 0.099 0.000 1.206 39 P CA 0.221 63.372 63.100 0.086 0.000 0.781 39 P CB 0.299 32.031 31.700 0.053 0.000 0.994 40 E N 2.189 122.481 120.200 0.154 0.000 2.415 40 E HA 0.117 5.191 4.350 1.208 0.000 0.260 40 E C -2.161 174.579 176.600 0.234 0.000 1.016 40 E CA -1.441 55.069 56.400 0.184 0.000 0.924 40 E CB -0.501 29.314 29.700 0.191 0.000 0.961 40 E HN 0.292 nan 8.360 nan 0.000 0.459 41 P HA -0.006 nan 4.420 nan 0.000 0.269 41 P C -0.928 176.445 177.300 0.121 0.000 1.215 41 P CA -0.320 62.824 63.100 0.074 0.000 0.780 41 P CB 0.545 32.267 31.700 0.037 0.000 0.898 42 L N 1.471 122.679 121.223 -0.026 0.000 2.350 42 L HA 0.260 5.324 4.340 1.208 0.000 0.275 42 L C 0.948 177.817 176.870 -0.002 0.000 1.099 42 L CA 0.320 55.115 54.840 -0.075 0.000 0.808 42 L CB 0.336 42.230 42.059 -0.275 0.000 1.149 42 L HN 0.400 nan 8.230 nan 0.000 0.442 43 S N 0.815 116.548 115.700 0.055 0.000 2.593 43 S HA 0.111 5.305 4.470 1.208 0.000 0.269 43 S C 0.979 175.571 174.600 -0.014 0.000 1.334 43 S CA -0.362 57.857 58.200 0.032 0.000 1.015 43 S CB 0.855 64.088 63.200 0.056 0.000 0.912 43 S HN 0.642 nan 8.310 nan 0.000 0.541 44 E N 0.909 121.099 120.200 -0.017 0.000 2.077 44 E HA -0.108 4.966 4.350 1.208 0.000 0.193 44 E C 1.706 178.285 176.600 -0.036 0.000 0.989 44 E CA 1.621 58.000 56.400 -0.035 0.000 0.800 44 E CB -0.319 29.365 29.700 -0.027 0.000 0.746 44 E HN 0.798 nan 8.360 nan 0.000 0.452 45 E N -0.082 120.107 120.200 -0.018 0.000 2.051 45 E HA -0.161 4.914 4.350 1.208 0.000 0.192 45 E C 1.894 178.480 176.600 -0.024 0.000 0.991 45 E CA 0.987 57.377 56.400 -0.016 0.000 0.799 45 E CB -0.388 29.311 29.700 -0.001 0.000 0.748 45 E HN 0.231 nan 8.360 nan 0.000 0.449 46 L N 0.652 121.866 121.223 -0.015 0.000 2.017 46 L HA -0.135 4.930 4.340 1.208 0.000 0.208 46 L C 1.978 178.801 176.870 -0.079 0.000 1.073 46 L CA 1.642 56.467 54.840 -0.026 0.000 0.745 46 L CB -0.468 41.590 42.059 -0.001 0.000 0.894 46 L HN 0.159 nan 8.230 nan 0.000 0.432 47 I N -0.201 120.308 120.570 -0.102 0.000 2.208 47 I HA -0.330 4.564 4.170 1.208 0.000 0.245 47 I C 2.630 178.657 176.117 -0.150 0.000 1.097 47 I CA 1.266 62.478 61.300 -0.147 0.000 1.363 47 I CB -0.767 37.145 38.000 -0.145 0.000 1.051 47 I HN 0.401 nan 8.210 nan 0.000 0.413 48 A N 0.912 123.667 122.820 -0.109 0.000 1.908 48 A HA -0.226 4.818 4.320 1.208 0.000 0.218 48 A C 2.423 179.949 177.584 -0.097 0.000 1.181 48 A CA 1.619 53.596 52.037 -0.100 0.000 0.627 48 A CB -0.598 18.365 19.000 -0.062 0.000 0.818 48 A HN 0.333 nan 8.150 nan 0.000 0.445 49 R N -0.599 119.855 120.500 -0.076 0.000 2.081 49 R HA -0.053 5.012 4.340 1.208 0.000 0.235 49 R C 2.097 178.341 176.300 -0.093 0.000 1.131 49 R CA 1.421 57.485 56.100 -0.061 0.000 0.960 49 R CB -0.555 29.724 30.300 -0.035 0.000 0.856 49 R HN 0.532 nan 8.270 nan 0.000 0.436 50 L N 0.636 121.781 121.223 -0.130 0.000 2.017 50 L HA -0.185 4.879 4.340 1.208 0.000 0.208 50 L C 2.428 179.141 176.870 -0.262 0.000 1.073 50 L CA 1.283 56.019 54.840 -0.174 0.000 0.745 50 L CB -0.514 41.425 42.059 -0.200 0.000 0.894 50 L HN 0.205 nan 8.230 nan 0.000 0.432 51 L N -0.482 120.541 121.223 -0.333 0.000 2.141 51 L HA -0.094 4.971 4.340 1.208 0.000 0.209 51 L C 2.698 179.393 176.870 -0.290 0.000 1.094 51 L CA 1.145 55.678 54.840 -0.512 0.000 0.763 51 L CB -1.161 40.579 42.059 -0.530 0.000 0.908 51 L HN 0.309 nan 8.230 nan 0.000 0.437 52 G N -0.041 108.672 108.800 -0.146 0.000 2.421 52 G HA2 -0.252 4.432 3.960 1.208 0.000 0.216 52 G HA3 -0.252 4.432 3.960 1.208 0.000 0.216 52 G C 1.803 176.700 174.900 -0.006 0.000 1.171 52 G CA 0.831 45.917 45.100 -0.023 0.000 0.775 52 G HN 0.450 nan 8.290 nan 0.000 0.543 53 A N 1.155 123.940 122.820 -0.058 0.000 1.902 53 A HA 0.240 5.284 4.320 1.208 0.000 0.217 53 A C 2.811 180.344 177.584 -0.085 0.000 1.181 53 A CA 2.319 54.328 52.037 -0.047 0.000 0.623 53 A CB -0.773 18.197 19.000 -0.051 0.000 0.818 53 A HN 0.805 nan 8.150 nan 0.000 0.443 54 A N -1.264 121.452 122.820 -0.174 0.000 1.902 54 A HA -0.178 4.866 4.320 1.208 0.000 0.217 54 A C 2.027 179.417 177.584 -0.324 0.000 1.181 54 A CA 2.002 53.875 52.037 -0.274 0.000 0.623 54 A CB -0.812 17.937 19.000 -0.418 0.000 0.818 54 A HN 0.688 nan 8.150 nan 0.000 0.443 55 H N -0.074 118.857 119.070 -0.231 0.000 2.545 55 H HA 0.049 5.328 4.556 1.205 0.000 0.282 55 H C 1.453 176.897 175.328 0.194 0.000 1.020 55 H CA 1.282 57.353 56.048 0.038 0.000 1.243 55 H CB 0.078 29.963 29.762 0.206 0.000 1.377 55 H HN 0.423 nan 8.280 nan 0.000 0.581 56 Q N -0.037 119.795 119.800 0.053 0.000 2.365 56 Q HA 0.249 5.313 4.340 1.208 0.000 0.203 56 Q C 0.457 176.506 176.000 0.081 0.000 0.929 56 Q CA 0.340 56.183 55.803 0.068 0.000 0.948 56 Q CB 0.325 29.096 28.738 0.055 0.000 1.043 56 Q HN 0.426 nan 8.270 nan 0.000 0.505 57 A N 3.334 126.172 122.820 0.029 0.000 2.386 57 A HA 0.392 5.436 4.320 1.208 0.000 0.248 57 A C -1.948 175.826 177.584 0.317 0.000 1.082 57 A CA -0.988 51.092 52.037 0.071 0.000 0.789 57 A CB -0.169 18.750 19.000 -0.136 0.000 1.025 57 A HN -0.009 nan 8.150 nan 0.000 0.490 58 P HA 0.314 nan 4.420 nan 0.000 0.274 58 P C -0.625 176.925 177.300 0.416 0.000 1.246 58 P CA -0.086 63.188 63.100 0.289 0.000 0.795 58 P CB 1.134 32.939 31.700 0.175 0.000 1.006 59 S N -0.407 115.500 115.700 0.345 0.000 2.543 59 S HA 0.201 5.396 4.470 1.208 0.000 0.271 59 S C -0.498 174.206 174.600 0.174 0.000 1.148 59 S CA -0.962 57.388 58.200 0.250 0.000 0.914 59 S CB 1.062 64.275 63.200 0.022 0.000 1.096 59 S HN 0.370 nan 8.310 nan 0.000 0.471 60 V N 3.788 123.779 119.914 0.129 0.000 2.583 60 V HA 0.386 5.230 4.120 1.208 0.000 0.302 60 V C 1.547 177.690 176.094 0.082 0.000 1.033 60 V CA 2.100 64.460 62.300 0.099 0.000 1.194 60 V CB -0.303 31.565 31.823 0.074 0.000 0.879 60 V HN 2.333 nan 8.190 nan 0.000 0.482 61 G N 6.135 114.993 108.800 0.097 0.000 2.233 61 G HA2 -0.317 4.367 3.960 1.208 0.000 0.270 61 G HA3 -0.317 4.367 3.960 1.208 0.000 0.270 61 G C 0.431 175.439 174.900 0.180 0.000 1.011 61 G CA 0.510 45.671 45.100 0.101 0.000 0.762 61 G HN 2.065 nan 8.290 nan 0.000 0.511 62 F N -2.190 117.744 119.950 -0.027 0.000 3.093 62 F HA -0.271 4.977 4.527 1.202 0.000 0.287 62 F C 1.591 177.326 175.800 -0.109 0.000 0.882 62 F CA 1.428 59.397 58.000 -0.052 0.000 1.063 62 F CB -1.487 37.495 39.000 -0.030 0.000 1.097 62 F HN 0.471 nan 8.300 nan 0.000 0.604 63 M N 0.408 119.950 119.600 -0.097 0.000 2.159 63 M HA -0.190 5.015 4.480 1.208 0.000 0.263 63 M C 1.171 177.202 176.300 -0.449 0.000 1.063 63 M CA 2.597 57.760 55.300 -0.227 0.000 1.110 63 M CB -0.162 32.345 32.600 -0.154 0.000 1.374 63 M HN 0.436 nan 8.290 nan 0.000 0.411 64 Q N -0.370 119.038 119.800 -0.653 0.000 2.453 64 Q HA -0.173 4.892 4.340 1.208 0.000 0.330 64 Q C -1.833 173.524 176.000 -1.072 0.000 1.417 64 Q CA 0.244 55.329 55.803 -1.198 0.000 0.902 64 Q CB -1.401 26.811 28.738 -0.876 0.000 1.154 64 Q HN 0.488 nan 8.270 nan 0.000 0.395 65 P HA -0.141 nan 4.420 nan 0.000 0.234 65 P C -0.031 177.088 177.300 -0.302 0.000 1.167 65 P CA 0.849 63.703 63.100 -0.409 0.000 0.763 65 P CB -0.128 31.448 31.700 -0.207 0.000 0.835 66 W N 1.348 122.567 121.300 -0.136 0.000 2.161 66 W HA 0.529 5.898 4.660 1.180 0.000 0.344 66 W C -0.462 175.770 176.519 -0.480 0.000 1.262 66 W CA -0.684 56.463 57.345 -0.331 0.000 1.270 66 W CB -0.715 28.500 29.460 -0.408 0.000 1.126 66 W HN -0.227 nan 8.180 nan 0.000 0.598 67 N N 0.187 118.630 118.700 -0.428 0.000 2.396 67 N HA 0.599 6.063 4.740 1.208 0.000 0.275 67 N C -2.033 173.036 175.510 -0.735 0.000 1.218 67 N CA -0.736 52.047 53.050 -0.445 0.000 0.812 67 N CB 1.759 40.129 38.487 -0.194 0.000 1.592 67 N HN 0.301 nan 8.380 nan 0.000 0.480 68 F N 0.407 120.341 119.950 -0.027 0.000 2.507 68 F HA 0.469 5.720 4.527 1.207 0.000 0.328 68 F C -0.505 175.219 175.800 -0.127 0.000 1.136 68 F CA -0.938 56.998 58.000 -0.106 0.000 0.930 68 F CB 1.410 40.333 39.000 -0.128 0.000 1.166 68 F HN 0.016 nan 8.300 nan 0.000 0.436 69 V N 5.019 124.918 119.914 -0.025 0.000 2.311 69 V HA 0.299 5.144 4.120 1.208 0.000 0.275 69 V C 0.039 176.046 176.094 -0.145 0.000 1.022 69 V CA -0.685 61.568 62.300 -0.078 0.000 0.830 69 V CB 1.014 32.778 31.823 -0.100 0.000 1.012 69 V HN 0.564 nan 8.190 nan 0.000 0.452 70 L N 5.769 126.925 121.223 -0.110 0.000 2.369 70 L HA 0.407 5.472 4.340 1.208 0.000 0.279 70 L C -0.319 176.469 176.870 -0.137 0.000 1.108 70 L CA -0.175 54.575 54.840 -0.149 0.000 0.852 70 L CB 0.913 42.903 42.059 -0.115 0.000 1.169 70 L HN 0.352 nan 8.230 nan 0.000 0.452 71 V N 5.090 124.895 119.914 -0.182 0.000 2.409 71 V HA 0.390 5.235 4.120 1.208 0.000 0.291 71 V C 0.532 176.580 176.094 -0.077 0.000 1.020 71 V CA -0.401 61.838 62.300 -0.101 0.000 0.848 71 V CB 1.677 33.454 31.823 -0.076 0.000 0.990 71 V HN 0.767 nan 8.190 nan 0.000 0.430 72 R N 1.524 122.000 120.500 -0.040 0.000 2.556 72 R HA 0.230 5.295 4.340 1.208 0.000 0.276 72 R C 0.231 176.524 176.300 -0.011 0.000 0.931 72 R CA -0.264 55.813 56.100 -0.038 0.000 1.061 72 R CB 0.843 31.112 30.300 -0.051 0.000 1.432 72 R HN 0.677 nan 8.270 nan 0.000 0.547 73 Q N 1.258 121.062 119.800 0.006 0.000 2.313 73 Q HA 0.001 5.066 4.340 1.208 0.000 0.266 73 Q C -0.050 175.966 176.000 0.026 0.000 0.989 73 Q CA -0.131 55.681 55.803 0.014 0.000 0.890 73 Q CB 1.014 29.763 28.738 0.019 0.000 1.200 73 Q HN 0.038 nan 8.270 nan 0.000 0.396 74 D N 2.165 122.573 120.400 0.015 0.000 2.149 74 D HA -0.224 5.141 4.640 1.208 0.000 0.198 74 D C 1.445 177.764 176.300 0.031 0.000 0.990 74 D CA 1.336 55.344 54.000 0.014 0.000 0.839 74 D CB 0.166 40.965 40.800 -0.002 0.000 0.948 74 D HN 0.693 nan 8.370 nan 0.000 0.460 75 E N 0.058 120.278 120.200 0.034 0.000 2.051 75 E HA -0.151 4.923 4.350 1.208 0.000 0.192 75 E C 1.735 178.374 176.600 0.065 0.000 0.991 75 E CA 1.526 57.953 56.400 0.045 0.000 0.799 75 E CB 0.121 29.842 29.700 0.036 0.000 0.748 75 E HN 0.104 nan 8.360 nan 0.000 0.449 76 T N 0.764 115.361 114.554 0.071 0.000 2.674 76 T HA -0.138 4.937 4.350 1.208 0.000 0.265 76 T C 1.849 176.626 174.700 0.128 0.000 1.039 76 T CA 1.453 63.611 62.100 0.097 0.000 1.150 76 T CB -0.240 68.693 68.868 0.108 0.000 0.864 76 T HN 0.201 nan 8.240 nan 0.000 0.427 77 R N 0.685 121.268 120.500 0.138 0.000 2.120 77 R HA -0.074 4.991 4.340 1.208 0.000 0.234 77 R C 2.530 178.931 176.300 0.168 0.000 1.123 77 R CA 1.249 57.450 56.100 0.169 0.000 0.975 77 R CB -0.209 30.174 30.300 0.137 0.000 0.866 77 R HN 0.368 nan 8.270 nan 0.000 0.446 78 E N 1.574 121.856 120.200 0.137 0.000 2.072 78 E HA -0.146 4.929 4.350 1.208 0.000 0.191 78 E C 1.484 178.235 176.600 0.252 0.000 0.985 78 E CA 1.545 58.056 56.400 0.184 0.000 0.801 78 E CB 0.098 29.861 29.700 0.106 0.000 0.750 78 E HN 0.163 nan 8.360 nan 0.000 0.452 79 K N -0.270 120.224 120.400 0.157 0.000 2.057 79 K HA -0.066 4.979 4.320 1.208 0.000 0.207 79 K C 2.154 178.814 176.600 0.099 0.000 1.049 79 K CA 1.402 57.760 56.287 0.118 0.000 0.931 79 K CB -0.165 32.380 32.500 0.074 0.000 0.714 79 K HN 0.033 nan 8.250 nan 0.000 0.440 80 V N 0.258 120.206 119.914 0.057 0.000 2.407 80 V HA -0.224 4.621 4.120 1.208 0.000 0.248 80 V C 1.897 178.071 176.094 0.133 0.000 1.055 80 V CA 1.575 63.837 62.300 -0.063 0.000 1.049 80 V CB -0.495 31.065 31.823 -0.438 0.000 0.662 80 V HN 0.480 nan 8.190 nan 0.000 0.455 81 W N 0.929 122.249 121.300 0.033 0.000 2.358 81 W HA -0.211 5.174 4.660 1.207 0.000 0.303 81 W C 2.441 179.053 176.519 0.154 0.000 1.208 81 W CA 1.891 59.291 57.345 0.092 0.000 1.274 81 W CB -0.194 29.297 29.460 0.053 0.000 1.138 81 W HN 0.251 nan 8.180 nan 0.000 0.515 82 Q N -0.317 119.515 119.800 0.052 0.000 2.119 82 Q HA -0.123 4.941 4.340 1.208 0.000 0.201 82 Q C 2.447 178.355 176.000 -0.153 0.000 0.972 82 Q CA 1.659 57.368 55.803 -0.156 0.000 0.847 82 Q CB -0.620 28.144 28.738 0.044 0.000 0.903 82 Q HN 0.341 nan 8.270 nan 0.000 0.433 83 A N 0.566 123.379 122.820 -0.011 0.000 1.933 83 A HA -0.193 4.851 4.320 1.208 0.000 0.218 83 A C 1.845 179.426 177.584 -0.005 0.000 1.175 83 A CA 1.117 53.184 52.037 0.051 0.000 0.628 83 A CB -0.713 18.380 19.000 0.155 0.000 0.814 83 A HN 0.492 nan 8.150 nan 0.000 0.444 84 F N 0.495 120.313 119.950 -0.220 0.000 2.113 84 F HA -0.178 5.071 4.527 1.204 0.000 0.297 84 F C 2.403 177.927 175.800 -0.460 0.000 1.103 84 F CA 2.052 59.730 58.000 -0.538 0.000 1.248 84 F CB -0.290 38.327 39.000 -0.639 0.000 0.999 84 F HN 0.176 nan 8.300 nan 0.000 0.475 85 Q N 0.877 120.264 119.800 -0.689 0.000 2.045 85 Q HA -0.224 4.840 4.340 1.208 0.000 0.206 85 Q C 2.427 178.124 176.000 -0.505 0.000 0.991 85 Q CA 2.107 57.479 55.803 -0.717 0.000 0.851 85 Q CB -0.586 27.719 28.738 -0.722 0.000 0.911 85 Q HN 0.510 nan 8.270 nan 0.000 0.418 86 R N -0.016 120.284 120.500 -0.334 0.000 2.083 86 R HA -0.117 4.947 4.340 1.208 0.000 0.237 86 R C 2.301 178.491 176.300 -0.184 0.000 1.137 86 R CA 1.336 57.322 56.100 -0.190 0.000 0.951 86 R CB -0.466 29.782 30.300 -0.087 0.000 0.851 86 R HN 0.245 nan 8.270 nan 0.000 0.434 87 A N 1.318 124.000 122.820 -0.230 0.000 1.902 87 A HA -0.229 4.816 4.320 1.208 0.000 0.217 87 A C 1.923 179.308 177.584 -0.333 0.000 1.181 87 A CA 1.834 53.723 52.037 -0.247 0.000 0.623 87 A CB -0.642 18.182 19.000 -0.293 0.000 0.818 87 A HN 0.308 nan 8.150 nan 0.000 0.443 88 N N 0.043 118.386 118.700 -0.595 0.000 2.244 88 N HA -0.124 5.340 4.740 1.208 0.000 0.183 88 N C 1.095 176.485 175.510 -0.201 0.000 1.016 88 N CA 1.521 54.274 53.050 -0.495 0.000 0.866 88 N CB -0.222 37.666 38.487 -0.999 0.000 0.980 88 N HN 0.397 nan 8.380 nan 0.000 0.430 89 D N 0.223 120.488 120.400 -0.225 0.000 2.144 89 D HA -0.151 5.213 4.640 1.208 0.000 0.200 89 D C 1.606 177.867 176.300 -0.065 0.000 0.978 89 D CA 0.949 54.884 54.000 -0.108 0.000 0.833 89 D CB -0.236 40.495 40.800 -0.115 0.000 0.961 89 D HN 0.703 nan 8.370 nan 0.000 0.470 90 E N 0.674 120.826 120.200 -0.079 0.000 2.285 90 E HA 0.041 5.115 4.350 1.208 0.000 0.194 90 E C 1.934 178.496 176.600 -0.064 0.000 0.997 90 E CA 0.683 57.052 56.400 -0.053 0.000 0.845 90 E CB 0.011 29.697 29.700 -0.024 0.000 0.782 90 E HN 0.113 nan 8.360 nan 0.000 0.491 91 A N 2.296 125.074 122.820 -0.069 0.000 1.854 91 A HA 0.079 5.124 4.320 1.208 0.000 0.214 91 A C 2.584 180.089 177.584 -0.132 0.000 1.192 91 A CA 1.612 53.610 52.037 -0.065 0.000 0.611 91 A CB -0.895 18.121 19.000 0.027 0.000 0.832 91 A HN 0.365 nan 8.150 nan 0.000 0.442 92 A N -0.373 122.349 122.820 -0.164 0.000 1.986 92 A HA -0.230 4.815 4.320 1.208 0.000 0.220 92 A C 1.867 179.456 177.584 0.008 0.000 1.171 92 A CA 2.294 54.212 52.037 -0.199 0.000 0.640 92 A CB -0.517 18.568 19.000 0.141 0.000 0.811 92 A HN 0.500 nan 8.150 nan 0.000 0.451 93 E N -0.612 119.577 120.200 -0.019 0.000 2.472 93 E HA -0.020 5.055 4.350 1.208 0.000 0.200 93 E C 1.582 178.139 176.600 -0.071 0.000 1.046 93 E CA 0.776 57.162 56.400 -0.023 0.000 0.871 93 E CB -0.389 29.291 29.700 -0.032 0.000 0.806 93 E HN 0.693 nan 8.360 nan 0.000 0.533 94 M N -0.736 118.775 119.600 -0.149 0.000 2.495 94 M HA 0.163 5.368 4.480 1.208 0.000 0.237 94 M C -0.515 175.456 176.300 -0.548 0.000 1.131 94 M CA 0.093 55.185 55.300 -0.346 0.000 1.032 94 M CB 0.401 32.725 32.600 -0.461 0.000 1.513 94 M HN -0.087 nan 8.290 nan 0.000 0.488 95 F N -1.389 118.483 119.950 -0.131 0.000 2.541 95 F HA 0.569 5.819 4.527 1.204 0.000 0.331 95 F C 0.380 176.159 175.800 -0.034 0.000 1.057 95 F CA -0.767 57.191 58.000 -0.070 0.000 0.975 95 F CB 1.676 40.640 39.000 -0.061 0.000 1.246 95 F HN -0.322 nan 8.300 nan 0.000 0.484 96 S N -0.613 115.194 115.700 0.178 0.000 2.661 96 S HA 0.700 5.895 4.470 1.208 0.000 0.285 96 S C 0.123 174.783 174.600 0.100 0.000 1.138 96 S CA -0.035 58.225 58.200 0.101 0.000 0.855 96 S CB 1.428 64.654 63.200 0.043 0.000 1.136 96 S HN 1.247 nan 8.310 nan 0.000 0.484 97 G N 2.454 111.297 108.800 0.071 0.000 2.634 97 G HA2 -0.291 4.393 3.960 1.208 0.000 0.309 97 G HA3 -0.291 4.393 3.960 1.208 0.000 0.309 97 G C 0.742 175.685 174.900 0.071 0.000 1.265 97 G CA 0.869 46.005 45.100 0.059 0.000 0.998 97 G HN 0.676 nan 8.290 nan 0.000 0.551 98 E N 0.267 120.501 120.200 0.057 0.000 2.085 98 E HA -0.135 4.940 4.350 1.208 0.000 0.194 98 E C 2.890 179.541 176.600 0.084 0.000 0.994 98 E CA 1.464 57.898 56.400 0.058 0.000 0.801 98 E CB -0.215 29.505 29.700 0.034 0.000 0.743 98 E HN 0.413 nan 8.360 nan 0.000 0.453 99 R N 0.423 120.974 120.500 0.084 0.000 2.083 99 R HA -0.161 4.903 4.340 1.208 0.000 0.237 99 R C 2.344 178.775 176.300 0.219 0.000 1.137 99 R CA 1.370 57.538 56.100 0.114 0.000 0.951 99 R CB -0.903 29.456 30.300 0.099 0.000 0.851 99 R HN 0.401 nan 8.270 nan 0.000 0.434 100 Q N 0.121 120.048 119.800 0.211 0.000 2.096 100 Q HA -0.145 4.920 4.340 1.208 0.000 0.204 100 Q C 1.901 178.013 176.000 0.187 0.000 0.982 100 Q CA 1.975 57.906 55.803 0.214 0.000 0.850 100 Q CB -0.079 28.763 28.738 0.174 0.000 0.901 100 Q HN 0.348 nan 8.270 nan 0.000 0.422 101 A N 1.092 123.997 122.820 0.143 0.000 1.877 101 A HA -0.224 4.821 4.320 1.208 0.000 0.216 101 A C 2.039 179.695 177.584 0.121 0.000 1.186 101 A CA 1.724 53.828 52.037 0.112 0.000 0.620 101 A CB -0.592 18.458 19.000 0.083 0.000 0.822 101 A HN 0.404 nan 8.150 nan 0.000 0.443 102 K N -1.831 118.664 120.400 0.159 0.000 2.057 102 K HA -0.202 4.843 4.320 1.208 0.000 0.207 102 K C 1.940 178.625 176.600 0.141 0.000 1.049 102 K CA 1.678 58.071 56.287 0.177 0.000 0.931 102 K CB -0.398 32.261 32.500 0.265 0.000 0.714 102 K HN 0.515 nan 8.250 nan 0.000 0.440 103 Y N 1.381 121.716 120.300 0.057 0.000 2.151 103 Y HA -0.243 5.029 4.550 1.204 0.000 0.284 103 Y C 2.268 178.055 175.900 -0.189 0.000 1.166 103 Y CA 1.884 59.830 58.100 -0.257 0.000 1.163 103 Y CB -0.056 38.169 38.460 -0.391 0.000 0.974 103 Y HN 0.006 nan 8.280 nan 0.000 0.511 104 R N -0.139 120.397 120.500 0.061 0.000 2.189 104 R HA -0.096 4.968 4.340 1.208 0.000 0.218 104 R C 2.185 178.455 176.300 -0.050 0.000 1.074 104 R CA 1.201 57.311 56.100 0.018 0.000 0.991 104 R CB -0.230 30.124 30.300 0.091 0.000 0.883 104 R HN 0.507 nan 8.270 nan 0.000 0.457 105 S N -0.566 115.103 115.700 -0.052 0.000 2.528 105 S HA 0.109 5.304 4.470 1.208 0.000 0.219 105 S C 0.780 175.325 174.600 -0.091 0.000 0.985 105 S CA -0.232 57.944 58.200 -0.040 0.000 0.914 105 S CB 0.033 63.233 63.200 -0.000 0.000 0.776 105 S HN 0.102 nan 8.310 nan 0.000 0.526 106 L N 2.085 123.186 121.223 -0.204 0.000 2.380 106 L HA 0.379 5.443 4.340 1.208 0.000 0.273 106 L C 0.359 177.106 176.870 -0.204 0.000 1.138 106 L CA -0.348 54.339 54.840 -0.255 0.000 0.832 106 L CB 0.688 42.462 42.059 -0.474 0.000 1.124 106 L HN 0.150 nan 8.230 nan 0.000 0.454 107 K N 3.631 123.952 120.400 -0.130 0.000 2.234 107 K HA 0.364 5.409 4.320 1.208 0.000 0.277 107 K C -0.003 176.539 176.600 -0.098 0.000 1.038 107 K CA -0.413 55.835 56.287 -0.066 0.000 0.888 107 K CB 0.688 33.180 32.500 -0.014 0.000 1.091 107 K HN 0.588 nan 8.250 nan 0.000 0.467 108 L N 4.143 125.320 121.223 -0.078 0.000 2.965 108 L HA 0.221 5.286 4.340 1.208 0.000 0.254 108 L C -0.786 175.978 176.870 -0.177 0.000 1.220 108 L CA -0.411 54.375 54.840 -0.089 0.000 1.023 108 L CB -0.072 41.968 42.059 -0.032 0.000 1.355 108 L HN 0.663 nan 8.230 nan 0.000 0.545 109 E N -1.691 118.386 120.200 -0.204 0.000 2.392 109 E HA 0.495 5.570 4.350 1.208 0.000 0.281 109 E C -0.335 176.252 176.600 -0.023 0.000 1.088 109 E CA -0.492 55.766 56.400 -0.237 0.000 0.850 109 E CB 0.566 29.767 29.700 -0.831 0.000 1.267 109 E HN -0.085 nan 8.360 nan 0.000 0.438 110 G N 0.592 109.450 108.800 0.098 0.000 4.552 110 G HA2 0.281 4.965 3.960 1.208 0.000 0.281 110 G HA3 0.281 4.965 3.960 1.208 0.000 0.281 110 G C 0.511 175.412 174.900 0.002 0.000 1.037 110 G CA -0.239 44.969 45.100 0.179 0.000 0.806 110 G HN 0.478 nan 8.290 nan 0.000 0.495 111 I N -0.037 120.560 120.570 0.043 0.000 2.194 111 I HA -0.237 4.658 4.170 1.208 0.000 0.246 111 I C 2.703 178.839 176.117 0.031 0.000 1.093 111 I CA 1.238 62.600 61.300 0.104 0.000 1.355 111 I CB 0.060 38.174 38.000 0.190 0.000 1.046 111 I HN 0.129 nan 8.210 nan 0.000 0.413 112 R N -0.061 120.414 120.500 -0.041 0.000 2.300 112 R HA 0.054 5.119 4.340 1.208 0.000 0.199 112 R C 1.975 178.219 176.300 -0.094 0.000 0.920 112 R CA 0.231 56.260 56.100 -0.118 0.000 1.046 112 R CB 0.122 30.236 30.300 -0.310 0.000 0.984 112 R HN 0.325 nan 8.270 nan 0.000 0.493 113 K N 0.613 120.978 120.400 -0.058 0.000 2.276 113 K HA 0.192 5.237 4.320 1.208 0.000 0.198 113 K C 0.400 176.963 176.600 -0.061 0.000 1.052 113 K CA 0.139 56.424 56.287 -0.003 0.000 0.984 113 K CB 0.600 33.176 32.500 0.128 0.000 0.836 113 K HN 0.000 nan 8.250 nan 0.000 0.490 114 A N 2.831 125.478 122.820 -0.288 0.000 2.404 114 A HA 0.159 5.203 4.320 1.208 0.000 0.273 114 A C -1.758 175.663 177.584 -0.271 0.000 1.144 114 A CA -1.198 50.516 52.037 -0.538 0.000 0.806 114 A CB 0.193 18.498 19.000 -1.159 0.000 1.080 114 A HN 0.062 nan 8.150 nan 0.000 0.509 115 P HA -0.049 nan 4.420 nan 0.000 0.225 115 P C 0.067 177.282 177.300 -0.143 0.000 1.148 115 P CA 0.840 63.870 63.100 -0.116 0.000 0.779 115 P CB 0.050 31.710 31.700 -0.066 0.000 0.780 116 L N -1.399 119.696 121.223 -0.213 0.000 2.401 116 L HA 0.626 5.690 4.340 1.208 0.000 0.266 116 L C -0.948 175.758 176.870 -0.274 0.000 0.991 116 L CA -0.714 53.994 54.840 -0.219 0.000 0.818 116 L CB 2.413 44.335 42.059 -0.229 0.000 1.321 116 L HN -0.372 nan 8.230 nan 0.000 0.413 117 S N 3.990 119.521 115.700 -0.282 0.000 2.570 117 S HA 0.810 6.004 4.470 1.208 0.000 0.286 117 S C -1.096 173.161 174.600 -0.571 0.000 1.099 117 S CA -0.452 57.483 58.200 -0.441 0.000 0.913 117 S CB 1.552 64.550 63.200 -0.336 0.000 1.085 117 S HN 0.519 nan 8.310 nan 0.000 0.480 118 I N 1.521 121.632 120.570 -0.764 0.000 2.534 118 I HA 0.302 5.197 4.170 1.208 0.000 0.286 118 I C -0.772 174.889 176.117 -0.759 0.000 1.094 118 I CA -0.504 60.435 61.300 -0.602 0.000 1.055 118 I CB 1.679 39.451 38.000 -0.380 0.000 1.225 118 I HN 0.577 nan 8.210 nan 0.000 0.435 119 C N 8.087 126.987 119.300 -0.665 0.000 2.281 119 C HA 0.544 5.729 4.460 1.208 0.000 0.336 119 C C 0.303 175.146 174.990 -0.246 0.000 1.217 119 C CA -0.249 58.479 59.018 -0.483 0.000 1.730 119 C CB -0.419 27.141 27.740 -0.301 0.000 2.338 119 C HN 0.517 nan 8.230 nan 0.000 0.521 120 V N 7.751 127.532 119.914 -0.222 0.000 2.432 120 V HA 0.498 5.343 4.120 1.208 0.000 0.275 120 V C 0.864 176.872 176.094 -0.144 0.000 1.043 120 V CA 0.029 62.226 62.300 -0.173 0.000 0.925 120 V CB 1.408 33.138 31.823 -0.154 0.000 0.985 120 V HN 0.989 nan 8.190 nan 0.000 0.466 121 T N 1.059 115.514 114.554 -0.165 0.000 2.905 121 T HA 0.619 5.693 4.350 1.208 0.000 0.283 121 T C -0.541 174.126 174.700 -0.056 0.000 1.031 121 T CA -0.815 61.229 62.100 -0.093 0.000 1.002 121 T CB 1.889 70.695 68.868 -0.103 0.000 1.200 121 T HN 0.736 nan 8.240 nan 0.000 0.560 122 C N 2.083 121.368 119.300 -0.025 0.000 2.522 122 C HA 0.524 5.709 4.460 1.208 0.000 0.344 122 C C -0.836 174.143 174.990 -0.018 0.000 1.104 122 C CA -0.684 58.331 59.018 -0.005 0.000 1.317 122 C CB -0.178 27.586 27.740 0.041 0.000 1.896 122 C HN 0.985 nan 8.230 nan 0.000 0.443 123 D N 4.467 124.849 120.400 -0.031 0.000 2.374 123 D HA 0.208 5.572 4.640 1.208 0.000 0.240 123 D C 1.369 177.684 176.300 0.025 0.000 1.229 123 D CA -0.133 53.883 54.000 0.025 0.000 0.895 123 D CB 0.812 41.629 40.800 0.029 0.000 1.046 123 D HN 0.561 nan 8.370 nan 0.000 0.498 124 R N 1.792 122.322 120.500 0.050 0.000 2.159 124 R HA -0.082 4.982 4.340 1.208 0.000 0.237 124 R C 1.700 178.003 176.300 0.006 0.000 1.131 124 R CA 1.191 57.304 56.100 0.022 0.000 0.982 124 R CB -1.279 29.039 30.300 0.030 0.000 0.868 124 R HN 0.513 nan 8.270 nan 0.000 0.453 125 T N -2.489 112.076 114.554 0.019 0.000 3.086 125 T HA 0.156 5.231 4.350 1.208 0.000 0.250 125 T C 0.914 175.564 174.700 -0.084 0.000 1.074 125 T CA -0.437 61.631 62.100 -0.054 0.000 0.988 125 T CB 0.337 69.126 68.868 -0.131 0.000 0.988 125 T HN 0.050 nan 8.240 nan 0.000 0.530 126 R N 0.439 120.897 120.500 -0.070 0.000 2.679 126 R HA 0.455 5.520 4.340 1.208 0.000 0.269 126 R C 1.358 177.601 176.300 -0.096 0.000 1.076 126 R CA 1.119 57.161 56.100 -0.096 0.000 1.160 126 R CB -0.185 30.045 30.300 -0.117 0.000 1.054 126 R HN 0.359 nan 8.270 nan 0.000 0.507 127 G N 0.786 109.526 108.800 -0.100 0.000 2.176 127 G HA2 -0.143 4.542 3.960 1.208 0.000 0.253 127 G HA3 -0.143 4.542 3.960 1.208 0.000 0.253 127 G C 0.547 175.411 174.900 -0.061 0.000 0.979 127 G CA 0.015 45.065 45.100 -0.084 0.000 0.641 127 G HN 1.462 nan 8.290 nan 0.000 0.530 128 G N -1.027 107.735 108.800 -0.064 0.000 2.660 128 G HA2 0.304 4.988 3.960 1.208 0.000 0.215 128 G HA3 0.304 4.988 3.960 1.208 0.000 0.215 128 G C 1.169 176.041 174.900 -0.047 0.000 1.345 128 G CA 1.410 46.479 45.100 -0.053 0.000 0.877 128 G HN 1.867 nan 8.290 nan 0.000 0.549 129 A N -1.193 121.603 122.820 -0.039 0.000 1.902 129 A HA 0.413 5.458 4.320 1.208 0.000 0.217 129 A C 1.310 178.876 177.584 -0.030 0.000 1.181 129 A CA 2.670 54.686 52.037 -0.034 0.000 0.623 129 A CB -0.223 18.759 19.000 -0.029 0.000 0.818 129 A HN 1.816 nan 8.150 nan 0.000 0.443 130 V N 0.020 119.920 119.914 -0.024 0.000 2.443 130 V HA 0.447 5.292 4.120 1.208 0.000 0.293 130 V C -0.564 175.522 176.094 -0.013 0.000 1.021 130 V CA -0.629 61.660 62.300 -0.018 0.000 0.848 130 V CB 1.381 33.197 31.823 -0.011 0.000 0.998 130 V HN 0.206 nan 8.190 nan 0.000 0.424 131 V N 7.092 126.999 119.914 -0.012 0.000 2.394 131 V HA 0.511 5.356 4.120 1.208 0.000 0.282 131 V C 0.098 176.201 176.094 0.014 0.000 1.031 131 V CA -0.510 61.787 62.300 -0.006 0.000 0.881 131 V CB 1.462 33.274 31.823 -0.019 0.000 0.982 131 V HN 0.838 nan 8.190 nan 0.000 0.451 132 L N 7.709 128.946 121.223 0.024 0.000 2.540 132 L HA 0.358 5.423 4.340 1.208 0.000 0.276 132 L C 1.416 178.315 176.870 0.047 0.000 1.212 132 L CA 1.477 56.341 54.840 0.039 0.000 0.893 132 L CB 0.315 42.399 42.059 0.043 0.000 1.138 132 L HN 1.155 nan 8.230 nan 0.000 0.491 133 G N 3.820 112.655 108.800 0.059 0.000 2.234 133 G HA2 -0.354 4.331 3.960 1.208 0.000 0.260 133 G HA3 -0.354 4.331 3.960 1.208 0.000 0.260 133 G C 1.080 176.021 174.900 0.068 0.000 0.987 133 G CA 0.566 45.705 45.100 0.065 0.000 0.625 133 G HN 0.722 nan 8.290 nan 0.000 0.532 134 R N 0.830 121.361 120.500 0.052 0.000 2.397 134 R HA 0.195 5.259 4.340 1.208 0.000 0.241 134 R C 2.612 178.933 176.300 0.035 0.000 0.914 134 R CA 1.248 57.366 56.100 0.030 0.000 1.071 134 R CB -0.191 30.108 30.300 -0.002 0.000 1.116 134 R HN 0.494 nan 8.270 nan 0.000 0.524 135 T N -2.550 112.050 114.554 0.078 0.000 2.881 135 T HA -0.123 4.951 4.350 1.208 0.000 0.270 135 T C 0.941 175.588 174.700 -0.088 0.000 1.068 135 T CA 1.331 63.453 62.100 0.037 0.000 1.131 135 T CB -0.193 68.751 68.868 0.127 0.000 0.871 135 T HN 0.360 nan 8.240 nan 0.000 0.479 136 H N -0.076 118.994 119.070 0.000 0.000 2.893 136 H HA 0.464 5.742 4.556 1.203 0.000 0.270 136 H C 0.023 175.352 175.328 0.001 0.000 1.095 136 H CA -0.541 55.509 56.048 0.003 0.000 1.186 136 H CB 0.566 30.334 29.762 0.011 0.000 1.562 136 H HN 0.251 nan 8.280 nan 0.000 0.536 137 N N 0.726 119.473 118.700 0.079 0.000 2.594 137 N HA 0.068 5.533 4.740 1.208 0.000 0.280 137 N C -2.403 173.084 175.510 -0.038 0.000 1.156 137 N CA -1.440 51.624 53.050 0.024 0.000 0.831 137 N CB 1.999 40.513 38.487 0.045 0.000 1.379 137 N HN -0.046 nan 8.380 nan 0.000 0.536 138 P HA -0.080 nan 4.420 nan 0.000 0.228 138 P C 0.359 177.581 177.300 -0.130 0.000 1.151 138 P CA 1.036 64.092 63.100 -0.073 0.000 0.770 138 P CB 0.580 32.249 31.700 -0.052 0.000 0.786 139 Q N -1.711 117.951 119.800 -0.230 0.000 2.425 139 Q HA 0.123 5.187 4.340 1.208 0.000 0.204 139 Q C 1.905 177.505 176.000 -0.667 0.000 0.933 139 Q CA 0.161 55.700 55.803 -0.441 0.000 0.939 139 Q CB -0.334 28.049 28.738 -0.592 0.000 1.044 139 Q HN 0.060 nan 8.270 nan 0.000 0.513 140 M N 1.820 121.181 119.600 -0.398 0.000 2.144 140 M HA -0.203 5.002 4.480 1.208 0.000 0.260 140 M C 1.154 177.416 176.300 -0.063 0.000 1.067 140 M CA 1.689 56.868 55.300 -0.202 0.000 1.095 140 M CB -0.235 32.344 32.600 -0.035 0.000 1.365 140 M HN 0.289 nan 8.290 nan 0.000 0.406 141 D N -0.908 119.451 120.400 -0.067 0.000 2.144 141 D HA -0.160 5.205 4.640 1.208 0.000 0.200 141 D C 1.968 178.302 176.300 0.058 0.000 0.978 141 D CA 1.284 55.281 54.000 -0.004 0.000 0.833 141 D CB -0.964 39.818 40.800 -0.031 0.000 0.961 141 D HN 0.398 nan 8.370 nan 0.000 0.470 142 L N -0.739 120.497 121.223 0.022 0.000 2.056 142 L HA -0.169 4.896 4.340 1.208 0.000 0.207 142 L C 2.552 179.607 176.870 0.309 0.000 1.078 142 L CA 0.947 55.865 54.840 0.131 0.000 0.749 142 L CB -0.569 41.546 42.059 0.094 0.000 0.901 142 L HN -0.023 nan 8.230 nan 0.000 0.433 143 Y N 0.139 120.530 120.300 0.151 0.000 2.181 143 Y HA -0.201 4.440 4.550 0.151 0.000 0.288 143 Y C 2.983 179.002 175.900 0.200 0.000 1.146 143 Y CA 0.728 58.928 58.100 0.167 0.000 1.164 143 Y CB -1.250 37.291 38.460 0.136 0.000 0.982 143 Y HN 0.133 nan 8.280 nan 0.000 0.515 144 S N -0.481 115.440 115.700 0.368 0.000 2.365 144 S HA -0.205 4.989 4.470 1.208 0.000 0.225 144 S C 2.108 177.001 174.600 0.489 0.000 1.039 144 S CA 1.944 60.374 58.200 0.384 0.000 1.033 144 S CB -0.681 62.697 63.200 0.296 0.000 0.887 144 S HN 0.527 nan 8.310 nan 0.000 0.447 145 T N 2.046 116.862 114.554 0.436 0.000 2.759 145 T HA -0.072 5.002 4.350 1.208 0.000 0.269 145 T C 1.896 176.758 174.700 0.270 0.000 1.042 145 T CA 1.231 63.584 62.100 0.421 0.000 1.140 145 T CB -0.432 68.602 68.868 0.278 0.000 0.864 145 T HN 0.211 nan 8.240 nan 0.000 0.455 146 V N 0.840 120.934 119.914 0.300 0.000 2.407 146 V HA -0.201 4.643 4.120 1.208 0.000 0.248 146 V C 2.810 179.044 176.094 0.233 0.000 1.055 146 V CA 1.223 63.705 62.300 0.304 0.000 1.049 146 V CB -0.863 31.183 31.823 0.372 0.000 0.662 146 V HN 0.608 nan 8.190 nan 0.000 0.455 147 C N 0.359 119.788 119.300 0.216 0.000 2.413 147 C HA -0.140 5.044 4.460 1.208 0.000 0.276 147 C C 3.098 178.117 174.990 0.049 0.000 1.248 147 C CA 0.912 60.020 59.018 0.150 0.000 1.742 147 C CB -1.365 26.486 27.740 0.184 0.000 2.017 147 C HN 0.638 nan 8.230 nan 0.000 0.481 148 A N 0.011 122.794 122.820 -0.062 0.000 1.933 148 A HA -0.083 4.961 4.320 1.208 0.000 0.218 148 A C 2.279 179.800 177.584 -0.104 0.000 1.175 148 A CA 2.008 53.872 52.037 -0.288 0.000 0.628 148 A CB -0.645 17.923 19.000 -0.721 0.000 0.814 148 A HN 0.376 nan 8.150 nan 0.000 0.444 149 V N -0.265 119.647 119.914 -0.003 0.000 2.295 149 V HA -0.276 4.569 4.120 1.208 0.000 0.246 149 V C 2.749 178.950 176.094 0.177 0.000 1.049 149 V CA 2.358 64.670 62.300 0.020 0.000 1.024 149 V CB -0.709 31.091 31.823 -0.039 0.000 0.648 149 V HN 0.677 nan 8.190 nan 0.000 0.447 150 Q N 0.564 120.509 119.800 0.242 0.000 2.124 150 Q HA -0.192 4.873 4.340 1.208 0.000 0.202 150 Q C 1.969 178.075 176.000 0.176 0.000 0.977 150 Q CA 2.000 57.968 55.803 0.275 0.000 0.850 150 Q CB -0.494 28.349 28.738 0.176 0.000 0.901 150 Q HN 0.628 nan 8.270 nan 0.000 0.429 151 N N -0.259 118.488 118.700 0.080 0.000 2.120 151 N HA -0.140 5.325 4.740 1.208 0.000 0.188 151 N C 1.559 177.087 175.510 0.030 0.000 1.024 151 N CA 1.161 54.228 53.050 0.028 0.000 0.852 151 N CB -0.371 38.097 38.487 -0.031 0.000 1.003 151 N HN 0.345 nan 8.380 nan 0.000 0.424 152 L N -0.813 120.411 121.223 0.002 0.000 2.046 152 L HA -0.159 4.906 4.340 1.208 0.000 0.208 152 L C 2.181 179.091 176.870 0.067 0.000 1.077 152 L CA 1.208 56.022 54.840 -0.043 0.000 0.747 152 L CB -0.211 41.760 42.059 -0.146 0.000 0.896 152 L HN 0.300 nan 8.230 nan 0.000 0.432 153 W N -0.082 121.194 121.300 -0.041 0.000 2.335 153 W HA -0.232 5.140 4.660 1.188 0.000 0.311 153 W C 2.328 178.848 176.519 0.003 0.000 1.213 153 W CA 1.113 58.459 57.345 0.000 0.000 1.274 153 W CB -0.397 29.090 29.460 0.046 0.000 1.148 153 W HN 0.180 nan 8.180 nan 0.000 0.498 154 L N 0.454 121.822 121.223 0.241 0.000 2.056 154 L HA -0.103 4.961 4.340 1.208 0.000 0.207 154 L C 2.687 179.611 176.870 0.090 0.000 1.078 154 L CA 2.202 57.109 54.840 0.112 0.000 0.749 154 L CB -1.976 40.110 42.059 0.044 0.000 0.901 154 L HN -0.036 nan 8.230 nan 0.000 0.433 155 A N -0.387 122.474 122.820 0.068 0.000 1.908 155 A HA -0.170 4.875 4.320 1.208 0.000 0.218 155 A C 2.514 180.125 177.584 0.044 0.000 1.181 155 A CA 1.901 53.961 52.037 0.037 0.000 0.627 155 A CB -0.758 18.242 19.000 0.001 0.000 0.818 155 A HN 0.393 nan 8.150 nan 0.000 0.445 156 A N -0.107 122.746 122.820 0.055 0.000 1.908 156 A HA -0.185 4.860 4.320 1.208 0.000 0.218 156 A C 2.172 179.811 177.584 0.091 0.000 1.181 156 A CA 2.270 54.336 52.037 0.047 0.000 0.627 156 A CB -0.477 18.545 19.000 0.036 0.000 0.818 156 A HN 0.492 nan 8.150 nan 0.000 0.445 157 R N 0.379 120.959 120.500 0.134 0.000 2.083 157 R HA -0.081 4.983 4.340 1.208 0.000 0.237 157 R C 2.101 178.456 176.300 0.092 0.000 1.137 157 R CA 2.159 58.333 56.100 0.124 0.000 0.951 157 R CB -1.032 29.338 30.300 0.116 0.000 0.851 157 R HN 0.391 nan 8.270 nan 0.000 0.434 158 A N 0.753 123.619 122.820 0.077 0.000 1.940 158 A HA -0.113 4.932 4.320 1.208 0.000 0.219 158 A C 1.649 179.276 177.584 0.071 0.000 1.176 158 A CA 1.677 53.753 52.037 0.065 0.000 0.631 158 A CB -0.393 18.639 19.000 0.053 0.000 0.814 158 A HN 0.449 nan 8.150 nan 0.000 0.446 159 E N -1.155 119.092 120.200 0.078 0.000 2.489 159 E HA 0.172 5.247 4.350 1.208 0.000 0.193 159 E C 1.077 177.778 176.600 0.168 0.000 1.057 159 E CA 0.593 57.056 56.400 0.104 0.000 0.866 159 E CB -0.205 29.543 29.700 0.079 0.000 0.916 159 E HN 0.802 nan 8.360 nan 0.000 0.500 160 G N 1.233 110.121 108.800 0.147 0.000 2.147 160 G HA2 -0.262 4.423 3.960 1.208 0.000 0.244 160 G HA3 -0.262 4.423 3.960 1.208 0.000 0.244 160 G C 0.193 175.238 174.900 0.242 0.000 1.005 160 G CA 0.325 45.537 45.100 0.186 0.000 0.713 160 G HN 0.160 nan 8.290 nan 0.000 0.515 161 V N 0.525 120.521 119.914 0.137 0.000 2.398 161 V HA 0.749 5.594 4.120 1.208 0.000 0.286 161 V C 1.111 177.260 176.094 0.092 0.000 1.026 161 V CA -0.109 62.218 62.300 0.044 0.000 0.868 161 V CB 1.598 33.355 31.823 -0.110 0.000 0.982 161 V HN 0.708 nan 8.190 nan 0.000 0.443 162 G N 3.527 112.404 108.800 0.128 0.000 2.444 162 G HA2 0.556 5.241 3.960 1.208 0.000 0.268 162 G HA3 0.556 5.241 3.960 1.208 0.000 0.268 162 G C -0.882 174.159 174.900 0.235 0.000 1.203 162 G CA -0.238 44.951 45.100 0.149 0.000 0.835 162 G HN 0.589 nan 8.290 nan 0.000 0.543 163 V N 0.579 120.600 119.914 0.178 0.000 2.760 163 V HA 0.844 5.688 4.120 1.208 0.000 0.309 163 V C 0.405 176.479 176.094 -0.034 0.000 1.077 163 V CA -0.432 61.843 62.300 -0.040 0.000 0.910 163 V CB 2.015 33.532 31.823 -0.511 0.000 1.008 163 V HN 1.128 nan 8.190 nan 0.000 0.424 164 G N 2.129 110.934 108.800 0.008 0.000 2.617 164 G HA2 0.543 5.227 3.960 1.208 0.000 0.306 164 G HA3 0.543 5.227 3.960 1.208 0.000 0.306 164 G C -1.908 173.011 174.900 0.033 0.000 1.360 164 G CA -0.456 44.715 45.100 0.118 0.000 0.983 164 G HN 0.586 nan 8.290 nan 0.000 0.496 165 W N 3.187 124.427 121.300 -0.099 0.000 2.390 165 W HA 0.609 5.957 4.660 1.147 0.000 0.312 165 W C -1.214 175.395 176.519 0.150 0.000 1.123 165 W CA -1.050 56.289 57.345 -0.009 0.000 1.202 165 W CB 1.726 31.213 29.460 0.046 0.000 1.251 165 W HN 0.273 nan 8.180 nan 0.000 0.511 166 V N 6.176 126.535 119.914 0.742 0.000 2.376 166 V HA 0.131 4.975 4.120 1.208 0.000 0.287 166 V C 0.671 177.289 176.094 0.874 0.000 1.015 166 V CA -0.351 62.314 62.300 0.608 0.000 0.834 166 V CB 1.097 33.214 31.823 0.491 0.000 1.001 166 V HN 0.615 nan 8.190 nan 0.000 0.428 167 S N 3.605 119.650 115.700 0.574 0.000 2.539 167 S HA 0.359 5.554 4.470 1.208 0.000 0.221 167 S C 0.366 175.177 174.600 0.352 0.000 0.987 167 S CA -0.079 58.445 58.200 0.539 0.000 0.929 167 S CB -0.127 63.239 63.200 0.277 0.000 0.832 167 S HN 0.566 nan 8.310 nan 0.000 0.492 168 I N 2.870 123.488 120.570 0.081 0.000 2.224 168 I HA 0.436 5.330 4.170 1.208 0.000 0.293 168 I C -1.000 174.809 176.117 -0.513 0.000 1.155 168 I CA -0.212 61.003 61.300 -0.141 0.000 1.297 168 I CB -0.555 37.390 38.000 -0.092 0.000 1.487 168 I HN 0.161 nan 8.210 nan 0.000 0.564 169 F N 1.854 121.805 119.950 0.001 0.000 2.831 169 F HA 0.408 5.656 4.527 1.202 0.000 0.318 169 F C -0.011 175.718 175.800 -0.118 0.000 1.174 169 F CA -0.962 57.014 58.000 -0.040 0.000 0.918 169 F CB 1.048 40.047 39.000 -0.002 0.000 1.364 169 F HN 0.061 nan 8.300 nan 0.000 0.475 170 H N 1.327 120.529 119.070 0.220 0.000 2.623 170 H HA 0.186 5.468 4.556 1.210 0.000 0.299 170 H C 0.709 176.099 175.328 0.103 0.000 1.052 170 H CA 0.033 56.150 56.048 0.114 0.000 1.231 170 H CB 1.696 31.492 29.762 0.056 0.000 1.389 170 H HN 0.828 nan 8.280 nan 0.000 0.469 171 E N 2.453 122.757 120.200 0.173 0.000 2.108 171 E HA -0.266 4.809 4.350 1.208 0.000 0.203 171 E C 1.828 178.474 176.600 0.077 0.000 1.022 171 E CA 2.310 58.773 56.400 0.104 0.000 0.823 171 E CB 0.363 30.120 29.700 0.094 0.000 0.744 171 E HN 0.687 nan 8.360 nan 0.000 0.456 172 S N 0.327 116.081 115.700 0.091 0.000 2.380 172 S HA -0.293 4.902 4.470 1.208 0.000 0.229 172 S C 1.797 176.419 174.600 0.037 0.000 1.043 172 S CA 1.759 59.991 58.200 0.053 0.000 1.038 172 S CB -0.562 62.666 63.200 0.046 0.000 0.872 172 S HN 0.379 nan 8.310 nan 0.000 0.456 173 E N 0.704 120.938 120.200 0.056 0.000 2.077 173 E HA -0.064 5.011 4.350 1.208 0.000 0.193 173 E C 2.133 178.739 176.600 0.009 0.000 0.989 173 E CA 1.273 57.694 56.400 0.034 0.000 0.800 173 E CB -0.243 29.492 29.700 0.060 0.000 0.746 173 E HN 0.473 nan 8.360 nan 0.000 0.452 174 I N 1.566 122.128 120.570 -0.014 0.000 2.252 174 I HA -0.229 4.666 4.170 1.208 0.000 0.245 174 I C 2.065 178.178 176.117 -0.007 0.000 1.102 174 I CA 1.406 62.664 61.300 -0.070 0.000 1.385 174 I CB -0.917 36.972 38.000 -0.185 0.000 1.064 174 I HN 0.065 nan 8.210 nan 0.000 0.414 175 K N 1.038 121.439 120.400 0.002 0.000 2.063 175 K HA -0.138 4.906 4.320 1.208 0.000 0.208 175 K C 2.225 178.827 176.600 0.003 0.000 1.048 175 K CA 1.635 57.924 56.287 0.003 0.000 0.928 175 K CB -0.221 32.278 32.500 -0.003 0.000 0.713 175 K HN 0.302 nan 8.250 nan 0.000 0.442 176 A N 1.566 124.388 122.820 0.005 0.000 1.902 176 A HA -0.130 4.915 4.320 1.208 0.000 0.217 176 A C 2.114 179.704 177.584 0.011 0.000 1.181 176 A CA 1.210 53.250 52.037 0.005 0.000 0.623 176 A CB -0.563 18.440 19.000 0.004 0.000 0.818 176 A HN 0.177 nan 8.150 nan 0.000 0.443 177 I N -0.579 120.000 120.570 0.015 0.000 2.361 177 I HA -0.212 4.682 4.170 1.208 0.000 0.251 177 I C 1.700 177.840 176.117 0.039 0.000 1.133 177 I CA 1.133 62.448 61.300 0.026 0.000 1.413 177 I CB -0.140 37.874 38.000 0.024 0.000 1.073 177 I HN 0.267 nan 8.210 nan 0.000 0.424 178 L N -0.183 121.064 121.223 0.040 0.000 2.693 178 L HA 0.310 5.374 4.340 1.208 0.000 0.235 178 L C 1.306 178.183 176.870 0.011 0.000 1.127 178 L CA 0.273 55.136 54.840 0.038 0.000 0.914 178 L CB 0.096 42.189 42.059 0.057 0.000 1.193 178 L HN 0.392 nan 8.230 nan 0.000 0.502 179 G N 1.748 110.551 108.800 0.004 0.000 2.221 179 G HA2 -0.277 4.407 3.960 1.208 0.000 0.265 179 G HA3 -0.277 4.407 3.960 1.208 0.000 0.265 179 G C 0.151 175.036 174.900 -0.025 0.000 1.041 179 G CA -0.134 44.962 45.100 -0.008 0.000 0.807 179 G HN 0.305 nan 8.290 nan 0.000 0.502 180 I N 1.040 121.591 120.570 -0.032 0.000 2.496 180 I HA 0.198 5.092 4.170 1.208 0.000 0.285 180 I C -1.317 174.745 176.117 -0.092 0.000 1.080 180 I CA -1.962 59.299 61.300 -0.065 0.000 1.404 180 I CB 0.824 38.791 38.000 -0.056 0.000 1.403 180 I HN -0.047 nan 8.210 nan 0.000 0.539 181 P HA 0.026 nan 4.420 nan 0.000 0.270 181 P C 0.146 177.324 177.300 -0.204 0.000 1.223 181 P CA -0.224 62.757 63.100 -0.198 0.000 0.785 181 P CB 0.598 32.083 31.700 -0.359 0.000 0.923 182 D N 0.222 120.559 120.400 -0.104 0.000 2.144 182 D HA -0.184 5.181 4.640 1.208 0.000 0.199 182 D C 1.417 177.694 176.300 -0.038 0.000 0.984 182 D CA 1.712 55.686 54.000 -0.043 0.000 0.834 182 D CB -0.562 40.248 40.800 0.016 0.000 0.955 182 D HN 0.676 nan 8.370 nan 0.000 0.465 183 H N -0.832 118.232 119.070 -0.011 0.000 2.563 183 H HA 0.241 5.520 4.556 1.205 0.000 0.272 183 H C -0.071 175.244 175.328 -0.021 0.000 1.005 183 H CA -0.050 55.987 56.048 -0.017 0.000 1.171 183 H CB -0.193 29.555 29.762 -0.023 0.000 1.351 183 H HN -0.153 nan 8.280 nan 0.000 0.602 184 V N 0.906 120.658 119.914 -0.270 0.000 2.448 184 V HA 0.223 5.068 4.120 1.208 0.000 0.295 184 V C -0.144 175.900 176.094 -0.085 0.000 1.025 184 V CA -1.031 61.162 62.300 -0.178 0.000 0.859 184 V CB 1.804 33.462 31.823 -0.276 0.000 0.988 184 V HN 0.507 nan 8.190 nan 0.000 0.431 185 E N 4.191 124.372 120.200 -0.031 0.000 2.195 185 E HA 0.566 5.641 4.350 1.208 0.000 0.271 185 E C -1.020 175.589 176.600 0.013 0.000 0.923 185 E CA -0.777 55.624 56.400 0.003 0.000 0.790 185 E CB 1.650 31.367 29.700 0.030 0.000 1.155 185 E HN 0.641 nan 8.360 nan 0.000 0.402 186 I N 4.876 125.465 120.570 0.032 0.000 2.416 186 I HA 0.032 4.927 4.170 1.208 0.000 0.288 186 I C 0.700 176.874 176.117 0.096 0.000 1.051 186 I CA -0.274 61.052 61.300 0.044 0.000 1.375 186 I CB 1.274 39.305 38.000 0.052 0.000 1.407 186 I HN 0.554 nan 8.210 nan 0.000 0.516 187 V N 5.797 125.762 119.914 0.084 0.000 2.788 187 V HA 0.295 5.139 4.120 1.208 0.000 0.241 187 V C 0.670 176.877 176.094 0.189 0.000 1.083 187 V CA 0.823 63.223 62.300 0.167 0.000 1.103 187 V CB 0.408 32.315 31.823 0.140 0.000 0.800 187 V HN 0.850 nan 8.190 nan 0.000 0.476 188 A N -1.353 121.426 122.820 -0.068 0.000 2.594 188 A HA 0.605 5.650 4.320 1.208 0.000 0.295 188 A C -2.201 175.232 177.584 -0.252 0.000 1.071 188 A CA -0.401 51.422 52.037 -0.355 0.000 0.685 188 A CB 1.493 19.672 19.000 -1.369 0.000 1.285 188 A HN 0.253 nan 8.150 nan 0.000 0.405 189 W N 3.976 125.078 121.300 -0.331 0.000 2.411 189 W HA 0.625 6.004 4.660 1.199 0.000 0.317 189 W C -2.300 174.073 176.519 -0.244 0.000 1.030 189 W CA -0.551 56.656 57.345 -0.231 0.000 1.239 189 W CB 1.153 30.508 29.460 -0.175 0.000 1.304 189 W HN 0.632 nan 8.180 nan 0.000 0.437 190 L N 6.346 127.240 121.223 -0.548 0.000 2.329 190 L HA 0.480 5.544 4.340 1.208 0.000 0.279 190 L C -0.289 176.353 176.870 -0.379 0.000 1.014 190 L CA -0.737 53.855 54.840 -0.414 0.000 0.814 190 L CB 1.824 43.578 42.059 -0.508 0.000 1.257 190 L HN 0.211 nan 8.230 nan 0.000 0.424 191 C N 3.886 123.065 119.300 -0.202 0.000 2.303 191 C HA 0.740 5.925 4.460 1.208 0.000 0.326 191 C C -0.028 174.736 174.990 -0.377 0.000 1.285 191 C CA -0.553 58.281 59.018 -0.307 0.000 1.675 191 C CB 0.688 28.252 27.740 -0.293 0.000 2.289 191 C HN 0.450 nan 8.230 nan 0.000 0.512 192 L N 2.871 123.825 121.223 -0.447 0.000 2.354 192 L HA 0.979 6.044 4.340 1.208 0.000 0.264 192 L C 0.376 177.072 176.870 -0.290 0.000 1.008 192 L CA 0.171 54.847 54.840 -0.273 0.000 0.819 192 L CB 1.721 43.622 42.059 -0.264 0.000 1.339 192 L HN 0.954 nan 8.230 nan 0.000 0.420 193 G N 0.456 109.244 108.800 -0.019 0.000 2.473 193 G HA2 0.413 5.097 3.960 1.208 0.000 0.298 193 G HA3 0.413 5.097 3.960 1.208 0.000 0.298 193 G C -1.498 173.474 174.900 0.120 0.000 1.575 193 G CA -0.783 44.336 45.100 0.033 0.000 0.846 193 G HN 0.121 nan 8.290 nan 0.000 0.585 194 F N 0.224 120.252 119.950 0.130 0.000 2.595 194 F HA 0.421 5.674 4.527 1.210 0.000 0.359 194 F C 1.251 177.108 175.800 0.095 0.000 1.147 194 F CA 0.385 58.440 58.000 0.090 0.000 1.341 194 F CB 1.223 40.254 39.000 0.052 0.000 1.104 194 F HN 0.461 nan 8.300 nan 0.000 0.603 195 V N -0.677 119.400 119.914 0.272 0.000 2.888 195 V HA 0.554 5.399 4.120 1.208 0.000 0.309 195 V C -0.808 175.344 176.094 0.097 0.000 1.114 195 V CA -0.956 61.421 62.300 0.128 0.000 0.940 195 V CB 2.005 33.852 31.823 0.039 0.000 1.021 195 V HN 0.700 nan 8.190 nan 0.000 0.426 196 D N 0.841 121.269 120.400 0.046 0.000 2.500 196 D HA 0.328 5.693 4.640 1.208 0.000 0.217 196 D C 0.333 176.631 176.300 -0.005 0.000 1.159 196 D CA -0.198 53.815 54.000 0.021 0.000 0.828 196 D CB 0.473 41.276 40.800 0.006 0.000 1.039 196 D HN 0.426 nan 8.370 nan 0.000 0.512 197 R N 0.097 120.586 120.500 -0.018 0.000 2.538 197 R HA 0.671 5.736 4.340 1.208 0.000 0.292 197 R C -1.497 174.767 176.300 -0.059 0.000 1.008 197 R CA -0.326 55.742 56.100 -0.054 0.000 0.896 197 R CB 1.586 31.837 30.300 -0.083 0.000 1.187 197 R HN 0.052 nan 8.270 nan 0.000 0.440 198 L N 2.807 123.997 121.223 -0.055 0.000 2.371 198 L HA 0.563 5.627 4.340 1.208 0.000 0.262 198 L C -0.640 176.212 176.870 -0.031 0.000 1.006 198 L CA -1.137 53.702 54.840 -0.003 0.000 0.818 198 L CB 1.763 43.849 42.059 0.045 0.000 1.354 198 L HN 0.509 nan 8.230 nan 0.000 0.415 199 Y N 0.596 120.891 120.300 -0.009 0.000 2.379 199 Y HA 0.017 5.292 4.550 1.209 0.000 0.337 199 Y C 1.335 177.235 175.900 0.000 0.000 1.238 199 Y CA 0.222 58.320 58.100 -0.004 0.000 1.405 199 Y CB 0.822 39.280 38.460 -0.003 0.000 1.310 199 Y HN 0.566 nan 8.280 nan 0.000 0.569 200 Q N 0.882 120.769 119.800 0.146 0.000 2.269 200 Q HA -0.018 5.046 4.340 1.208 0.000 0.201 200 Q C -0.257 175.794 176.000 0.084 0.000 0.946 200 Q CA 0.753 56.607 55.803 0.084 0.000 0.877 200 Q CB 0.334 29.102 28.738 0.051 0.000 0.963 200 Q HN 0.717 nan 8.270 nan 0.000 0.472 201 E N 0.089 120.357 120.200 0.113 0.000 2.410 201 E HA 0.444 5.519 4.350 1.208 0.000 0.269 201 E C -2.831 173.798 176.600 0.049 0.000 0.937 201 E CA -2.759 53.680 56.400 0.065 0.000 0.793 201 E CB 1.351 31.082 29.700 0.051 0.000 1.314 201 E HN -0.301 nan 8.360 nan 0.000 0.447 202 P HA -0.062 nan 4.420 nan 0.000 0.261 202 P C 0.098 177.319 177.300 -0.132 0.000 1.183 202 P CA 0.412 63.481 63.100 -0.051 0.000 0.761 202 P CB 0.601 32.282 31.700 -0.031 0.000 0.785 203 E N 2.480 122.492 120.200 -0.314 0.000 2.097 203 E HA -0.228 4.846 4.350 1.208 0.000 0.196 203 E C 1.318 177.754 176.600 -0.274 0.000 1.000 203 E CA 1.331 57.374 56.400 -0.595 0.000 0.804 203 E CB -0.190 29.021 29.700 -0.814 0.000 0.740 203 E HN 0.267 nan 8.360 nan 0.000 0.454 204 L N 0.307 121.438 121.223 -0.154 0.000 2.191 204 L HA -0.153 4.912 4.340 1.208 0.000 0.212 204 L C 2.205 179.106 176.870 0.051 0.000 1.103 204 L CA 1.741 56.561 54.840 -0.033 0.000 0.769 204 L CB -0.644 41.418 42.059 0.006 0.000 0.908 204 L HN 0.183 nan 8.230 nan 0.000 0.438 205 A N -1.085 121.741 122.820 0.011 0.000 1.903 205 A HA 0.072 5.117 4.320 1.208 0.000 0.213 205 A C 2.482 180.081 177.584 0.026 0.000 1.185 205 A CA 1.121 53.177 52.037 0.031 0.000 0.628 205 A CB -0.697 18.313 19.000 0.018 0.000 0.830 205 A HN 0.325 nan 8.150 nan 0.000 0.446 206 A N 0.083 122.904 122.820 0.002 0.000 1.933 206 A HA -0.121 4.923 4.320 1.208 0.000 0.218 206 A C 1.926 179.532 177.584 0.036 0.000 1.175 206 A CA 1.670 53.725 52.037 0.031 0.000 0.628 206 A CB -0.357 18.679 19.000 0.059 0.000 0.814 206 A HN 0.470 nan 8.150 nan 0.000 0.444 207 K N -1.157 119.251 120.400 0.014 0.000 2.476 207 K HA 0.234 5.279 4.320 1.208 0.000 0.196 207 K C 0.873 177.522 176.600 0.081 0.000 1.025 207 K CA 0.416 56.726 56.287 0.038 0.000 1.138 207 K CB -0.134 32.367 32.500 0.002 0.000 0.860 207 K HN 0.648 nan 8.250 nan 0.000 0.515 208 G N 0.925 109.774 108.800 0.081 0.000 2.143 208 G HA2 -0.241 4.443 3.960 1.208 0.000 0.248 208 G HA3 -0.241 4.443 3.960 1.208 0.000 0.248 208 G C 0.400 175.368 174.900 0.114 0.000 0.991 208 G CA 0.220 45.367 45.100 0.078 0.000 0.689 208 G HN 0.549 nan 8.290 nan 0.000 0.522 209 W N 0.141 121.421 121.300 -0.033 0.000 2.501 209 W HA 0.280 5.663 4.660 1.204 0.000 0.309 209 W C 0.991 177.503 176.519 -0.011 0.000 1.165 209 W CA 1.377 58.705 57.345 -0.029 0.000 1.381 209 W CB 0.300 29.732 29.460 -0.047 0.000 1.142 209 W HN 0.203 nan 8.180 nan 0.000 0.509 210 R N 0.507 121.081 120.500 0.124 0.000 2.668 210 R HA 0.181 5.245 4.340 1.208 0.000 0.272 210 R C -0.452 175.875 176.300 0.045 0.000 1.019 210 R CA -0.739 55.377 56.100 0.026 0.000 0.894 210 R CB 2.299 32.648 30.300 0.081 0.000 1.228 210 R HN -0.115 nan 8.270 nan 0.000 0.460 211 Q N 1.203 121.010 119.800 0.011 0.000 2.180 211 Q HA 0.338 5.403 4.340 1.208 0.000 0.241 211 Q C -0.487 175.518 176.000 0.008 0.000 0.970 211 Q CA -0.844 54.965 55.803 0.010 0.000 0.919 211 Q CB 1.273 30.010 28.738 -0.002 0.000 1.222 211 Q HN 0.337 nan 8.270 nan 0.000 0.482 212 R N 0.535 121.036 120.500 0.002 0.000 2.442 212 R HA 0.205 5.270 4.340 1.208 0.000 0.291 212 R C -0.528 175.765 176.300 -0.012 0.000 1.069 212 R CA 0.134 56.232 56.100 -0.005 0.000 1.022 212 R CB -0.147 30.148 30.300 -0.008 0.000 0.976 212 R HN 0.469 nan 8.270 nan 0.000 0.443 213 L N 6.861 128.075 121.223 -0.016 0.000 2.395 213 L HA 0.354 5.419 4.340 1.208 0.000 0.269 213 L C -1.646 175.202 176.870 -0.036 0.000 1.133 213 L CA -2.109 52.716 54.840 -0.024 0.000 0.812 213 L CB 0.907 42.951 42.059 -0.025 0.000 1.125 213 L HN 0.593 nan 8.230 nan 0.000 0.452 214 P HA -0.011 nan 4.420 nan 0.000 0.265 214 P C 0.459 177.715 177.300 -0.073 0.000 1.222 214 P CA -0.303 62.767 63.100 -0.051 0.000 0.767 214 P CB 0.702 32.373 31.700 -0.049 0.000 0.801 215 L N 4.990 126.170 121.223 -0.072 0.000 2.081 215 L HA -0.226 4.839 4.340 1.208 0.000 0.212 215 L C 2.100 178.893 176.870 -0.129 0.000 1.080 215 L CA 1.893 56.678 54.840 -0.093 0.000 0.754 215 L CB -0.921 41.094 42.059 -0.074 0.000 0.893 215 L HN 0.444 nan 8.230 nan 0.000 0.433 216 E N -1.357 118.776 120.200 -0.112 0.000 2.267 216 E HA -0.272 4.802 4.350 1.208 0.000 0.197 216 E C 1.222 177.709 176.600 -0.187 0.000 0.998 216 E CA 1.637 57.958 56.400 -0.132 0.000 0.830 216 E CB -0.594 29.052 29.700 -0.090 0.000 0.751 216 E HN 0.520 nan 8.360 nan 0.000 0.491 217 D N 0.756 121.050 120.400 -0.177 0.000 2.277 217 D HA 0.026 5.391 4.640 1.208 0.000 0.208 217 D C 1.727 177.796 176.300 -0.385 0.000 0.962 217 D CA 0.629 54.503 54.000 -0.209 0.000 0.865 217 D CB 0.059 40.787 40.800 -0.120 0.000 0.939 217 D HN 0.299 nan 8.370 nan 0.000 0.510 218 L N -0.134 120.858 121.223 -0.386 0.000 2.640 218 L HA 0.193 5.257 4.340 1.208 0.000 0.230 218 L C -0.020 176.443 176.870 -0.678 0.000 1.123 218 L CA -0.059 54.485 54.840 -0.493 0.000 0.900 218 L CB 0.655 42.565 42.059 -0.247 0.000 1.146 218 L HN -0.258 nan 8.230 nan 0.000 0.484 219 V N 0.418 119.928 119.914 -0.675 0.000 2.384 219 V HA 0.401 5.246 4.120 1.208 0.000 0.287 219 V C -0.443 175.277 176.094 -0.623 0.000 1.020 219 V CA -0.356 61.626 62.300 -0.531 0.000 0.850 219 V CB 1.364 33.030 31.823 -0.261 0.000 0.987 219 V HN -0.071 nan 8.190 nan 0.000 0.436 220 F N 2.045 121.896 119.950 -0.165 0.000 2.507 220 F HA 0.614 5.863 4.527 1.205 0.000 0.327 220 F C 0.514 176.265 175.800 -0.083 0.000 1.068 220 F CA -1.196 56.707 58.000 -0.161 0.000 0.965 220 F CB 1.571 40.424 39.000 -0.245 0.000 1.192 220 F HN 0.340 nan 8.300 nan 0.000 0.476 221 E N 2.006 122.300 120.200 0.158 0.000 2.092 221 E HA 0.231 5.306 4.350 1.208 0.000 0.271 221 E C 0.158 176.802 176.600 0.074 0.000 0.919 221 E CA -0.107 56.342 56.400 0.082 0.000 0.760 221 E CB 1.366 31.096 29.700 0.050 0.000 1.106 221 E HN 0.564 nan 8.360 nan 0.000 0.408 222 E N 0.544 120.786 120.200 0.069 0.000 4.976 222 E HA -0.219 4.856 4.350 1.208 0.000 0.222 222 E C 0.508 177.147 176.600 0.066 0.000 0.944 222 E CA 2.037 58.472 56.400 0.058 0.000 1.778 222 E CB -1.132 28.591 29.700 0.039 0.000 1.790 222 E HN 0.681 nan 8.360 nan 0.000 0.404 223 G N -1.204 107.632 108.800 0.061 0.000 2.696 223 G HA2 0.399 5.083 3.960 1.208 0.000 0.295 223 G HA3 0.399 5.083 3.960 1.208 0.000 0.295 223 G C -1.335 173.551 174.900 -0.024 0.000 1.398 223 G CA -0.185 44.945 45.100 0.051 0.000 0.920 223 G HN 0.090 nan 8.290 nan 0.000 0.492 224 W N 1.225 122.398 121.300 -0.212 0.000 2.257 224 W HA 0.358 5.740 4.660 1.203 0.000 0.337 224 W C 1.162 177.180 176.519 -0.835 0.000 1.321 224 W CA 1.975 59.004 57.345 -0.526 0.000 1.267 224 W CB 0.538 29.819 29.460 -0.299 0.000 1.187 224 W HN 1.646 nan 8.180 nan 0.000 0.565 225 G N 3.185 110.492 108.800 -2.488 0.000 2.189 225 G HA2 -0.294 4.390 3.960 1.208 0.000 0.267 225 G HA3 -0.294 4.390 3.960 1.208 0.000 0.267 225 G C -0.393 174.160 174.900 -0.577 0.000 0.975 225 G CA 0.280 44.527 45.100 -1.422 0.000 0.644 225 G HN 0.541 nan 8.290 nan 0.000 0.537 226 V N 2.022 121.680 119.914 -0.427 0.000 2.439 226 V HA 0.651 5.496 4.120 1.208 0.000 0.282 226 V C 0.848 177.009 176.094 0.111 0.000 1.039 226 V CA -0.873 61.383 62.300 -0.072 0.000 0.913 226 V CB 1.514 33.311 31.823 -0.044 0.000 0.983 226 V HN 0.310 nan 8.190 nan 0.000 0.460 227 R N 0.000 120.550 120.500 0.083 0.000 2.786 227 R HA 0.000 5.065 4.340 1.208 0.000 0.208 227 R CA 0.000 56.148 56.100 0.080 0.000 0.921 227 R CB 0.000 30.331 30.300 0.051 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535