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 3klo_1_B DATA FIRST_RESID 4 DATA SEQUENCE ENKLNVRMLS DVCMQSRLLK EALESKLPLA LEITPFSELW LEENKPESRS DATA SEQUENCE IQMLVIDYSR ISDDVLTDYS SFKHISCPDA KEVIINCPQD IEHKLLFKWN DATA SEQUENCE NLAGVFYIDD DMDTLIKGMS KILQDEMWLT RKLAQEYILH YRAGNSVVTS DATA SEQUENCE QMYAKLTKRE QQIIKLLGSG ASNIEIADKL FVSENTVKTH LHNVFKKINA DATA SEQUENCE KNRLQALIWA KNNIGI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.594 176.600 -0.011 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 N N 0.225 118.920 118.700 -0.010 0.000 2.885 5 N HA -0.211 4.529 4.740 0.000 0.000 0.215 5 N C -0.893 174.611 175.510 -0.011 0.000 0.893 5 N CA 1.968 55.012 53.050 -0.010 0.000 1.147 5 N CB -0.772 37.709 38.487 -0.010 0.000 0.967 5 N HN 0.252 nan 8.380 nan 0.000 0.601 6 K N 0.913 121.305 120.400 -0.012 0.000 2.123 6 K HA 0.428 4.748 4.320 0.000 0.000 0.259 6 K C -0.318 176.275 176.600 -0.012 0.000 0.960 6 K CA -0.807 55.472 56.287 -0.014 0.000 0.872 6 K CB 1.729 34.219 32.500 -0.017 0.000 1.079 6 K HN 0.110 nan 8.250 nan 0.000 0.440 7 L N 2.800 124.016 121.223 -0.013 0.000 2.453 7 L HA 0.029 4.369 4.340 0.000 0.000 0.272 7 L C -0.031 176.834 176.870 -0.008 0.000 1.182 7 L CA 0.350 55.184 54.840 -0.009 0.000 0.858 7 L CB 0.187 42.240 42.059 -0.009 0.000 1.120 7 L HN 0.534 nan 8.230 nan 0.000 0.474 8 N N 4.445 123.143 118.700 -0.003 0.000 2.415 8 N HA 0.168 4.909 4.740 0.000 0.000 0.246 8 N C -1.356 174.158 175.510 0.006 0.000 1.078 8 N CA -0.136 52.914 53.050 -0.000 0.000 0.942 8 N CB 0.443 38.932 38.487 0.003 0.000 1.140 8 N HN 0.366 nan 8.380 nan 0.000 0.501 9 V N 3.481 123.394 119.914 -0.001 0.000 2.513 9 V HA 0.478 4.599 4.120 0.000 0.000 0.299 9 V C 0.104 176.195 176.094 -0.005 0.000 1.035 9 V CA -0.867 61.432 62.300 -0.001 0.000 0.889 9 V CB 1.723 33.535 31.823 -0.018 0.000 0.988 9 V HN 0.534 nan 8.190 nan 0.000 0.440 10 R N 4.030 124.532 120.500 0.004 0.000 2.476 10 R HA 0.597 4.938 4.340 0.000 0.000 0.305 10 R C -0.917 175.354 176.300 -0.049 0.000 0.965 10 R CA -0.398 55.694 56.100 -0.015 0.000 0.867 10 R CB 1.454 31.769 30.300 0.025 0.000 1.176 10 R HN 0.805 nan 8.270 nan 0.000 0.447 11 M N 5.407 124.956 119.600 -0.084 0.000 2.129 11 M HA 0.387 4.867 4.480 0.000 0.000 0.348 11 M C -1.225 174.960 176.300 -0.192 0.000 1.116 11 M CA -1.002 54.230 55.300 -0.114 0.000 1.022 11 M CB 0.796 33.340 32.600 -0.092 0.000 1.599 11 M HN 0.436 nan 8.290 nan 0.000 0.449 12 L N 4.466 125.517 121.223 -0.287 0.000 2.268 12 L HA 0.529 4.869 4.340 0.000 0.000 0.289 12 L C -0.171 176.453 176.870 -0.410 0.000 1.064 12 L CA 0.421 54.920 54.840 -0.567 0.000 0.824 12 L CB 0.223 41.650 42.059 -1.054 0.000 1.202 12 L HN 0.816 nan 8.230 nan 0.000 0.433 13 S N 1.431 116.982 115.700 -0.249 0.000 2.636 13 S HA 0.409 4.879 4.470 0.000 0.000 0.266 13 S C -1.552 173.029 174.600 -0.033 0.000 1.147 13 S CA -0.859 57.302 58.200 -0.065 0.000 0.815 13 S CB 0.941 64.114 63.200 -0.044 0.000 1.119 13 S HN 0.513 nan 8.310 nan 0.000 0.470 14 D N 1.724 122.134 120.400 0.017 0.000 2.399 14 D HA 0.293 4.933 4.640 0.000 0.000 0.241 14 D C 0.276 176.570 176.300 -0.010 0.000 1.133 14 D CA 0.131 54.139 54.000 0.014 0.000 0.890 14 D CB 0.737 41.553 40.800 0.027 0.000 1.201 14 D HN 0.495 nan 8.370 nan 0.000 0.432 15 V N -0.163 119.743 119.914 -0.013 0.000 2.498 15 V HA 0.634 4.754 4.120 0.000 0.000 0.279 15 V C 0.409 176.498 176.094 -0.008 0.000 1.048 15 V CA -0.715 61.575 62.300 -0.018 0.000 0.967 15 V CB 0.051 31.861 31.823 -0.022 0.000 0.988 15 V HN 0.833 nan 8.190 nan 0.000 0.473 16 C N 3.724 123.018 119.300 -0.010 0.000 3.211 16 C HA 0.458 4.919 4.460 0.000 0.000 0.350 16 C C 1.067 176.051 174.990 -0.009 0.000 1.413 16 C CA -0.659 58.356 59.018 -0.006 0.000 1.203 16 C CB 0.924 28.665 27.740 0.001 0.000 1.506 16 C HN 0.776 nan 8.230 nan 0.000 0.448 17 M N 0.854 120.450 119.600 -0.006 0.000 2.226 17 M HA -0.229 4.251 4.480 0.000 0.000 0.257 17 M C 2.113 178.406 176.300 -0.011 0.000 1.070 17 M CA 2.520 57.815 55.300 -0.008 0.000 1.087 17 M CB -1.510 31.087 32.600 -0.005 0.000 1.278 17 M HN 0.988 nan 8.290 nan 0.000 0.426 18 Q N -0.403 119.392 119.800 -0.008 0.000 2.045 18 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 18 Q C 2.122 178.111 176.000 -0.018 0.000 0.991 18 Q CA 2.401 58.198 55.803 -0.011 0.000 0.851 18 Q CB -0.620 28.115 28.738 -0.004 0.000 0.911 18 Q HN 0.471 nan 8.270 nan 0.000 0.418 19 S N 0.439 116.128 115.700 -0.017 0.000 2.353 19 S HA -0.182 4.288 4.470 0.000 0.000 0.222 19 S C 1.837 176.418 174.600 -0.032 0.000 1.035 19 S CA 1.415 59.599 58.200 -0.026 0.000 1.025 19 S CB -0.265 62.919 63.200 -0.026 0.000 0.902 19 S HN 0.304 nan 8.310 nan 0.000 0.440 20 R N 0.307 120.790 120.500 -0.028 0.000 2.096 20 R HA -0.035 4.306 4.340 0.000 0.000 0.235 20 R C 2.310 178.592 176.300 -0.031 0.000 1.127 20 R CA 0.965 57.047 56.100 -0.029 0.000 0.968 20 R CB -0.656 29.629 30.300 -0.024 0.000 0.861 20 R HN 0.253 nan 8.270 nan 0.000 0.440 21 L N 1.162 122.369 121.223 -0.027 0.000 1.990 21 L HA -0.214 4.126 4.340 0.000 0.000 0.213 21 L C 2.177 179.024 176.870 -0.038 0.000 1.072 21 L CA 1.581 56.403 54.840 -0.029 0.000 0.755 21 L CB -0.703 41.341 42.059 -0.024 0.000 0.889 21 L HN 0.135 nan 8.230 nan 0.000 0.432 22 L N -0.234 120.963 121.223 -0.043 0.000 2.042 22 L HA -0.243 4.097 4.340 0.000 0.000 0.210 22 L C 2.581 179.413 176.870 -0.063 0.000 1.076 22 L CA 2.234 57.039 54.840 -0.058 0.000 0.749 22 L CB -0.879 41.144 42.059 -0.061 0.000 0.893 22 L HN 0.434 nan 8.230 nan 0.000 0.432 23 K N -0.544 119.823 120.400 -0.055 0.000 2.026 23 K HA -0.258 4.062 4.320 0.000 0.000 0.208 23 K C 2.143 178.712 176.600 -0.051 0.000 1.048 23 K CA 1.812 58.066 56.287 -0.055 0.000 0.929 23 K CB -0.353 32.119 32.500 -0.048 0.000 0.713 23 K HN 0.520 nan 8.250 nan 0.000 0.439 24 E N 0.091 120.265 120.200 -0.044 0.000 2.049 24 E HA -0.242 4.108 4.350 0.000 0.000 0.198 24 E C 1.855 178.428 176.600 -0.046 0.000 1.007 24 E CA 1.381 57.757 56.400 -0.040 0.000 0.809 24 E CB -0.216 29.464 29.700 -0.033 0.000 0.749 24 E HN 0.467 nan 8.360 nan 0.000 0.450 25 A N 0.945 123.735 122.820 -0.051 0.000 1.940 25 A HA -0.182 4.138 4.320 0.000 0.000 0.219 25 A C 2.237 179.779 177.584 -0.070 0.000 1.176 25 A CA 1.284 53.286 52.037 -0.058 0.000 0.631 25 A CB -0.595 18.368 19.000 -0.063 0.000 0.814 25 A HN 0.312 nan 8.150 nan 0.000 0.446 26 L N -1.171 120.005 121.223 -0.078 0.000 2.023 26 L HA -0.135 4.205 4.340 0.000 0.000 0.205 26 L C 2.601 179.428 176.870 -0.071 0.000 1.073 26 L CA 1.444 56.230 54.840 -0.089 0.000 0.745 26 L CB -0.515 41.483 42.059 -0.101 0.000 0.900 26 L HN 0.438 nan 8.230 nan 0.000 0.435 27 E N -0.320 119.845 120.200 -0.058 0.000 2.209 27 E HA -0.211 4.139 4.350 0.000 0.000 0.196 27 E C 2.105 178.680 176.600 -0.043 0.000 0.993 27 E CA 1.482 57.853 56.400 -0.047 0.000 0.819 27 E CB 0.000 29.676 29.700 -0.040 0.000 0.745 27 E HN 0.494 nan 8.360 nan 0.000 0.477 28 S N -0.196 115.477 115.700 -0.044 0.000 2.528 28 S HA 0.062 4.532 4.470 0.000 0.000 0.219 28 S C 1.625 176.201 174.600 -0.041 0.000 0.985 28 S CA 0.340 58.517 58.200 -0.038 0.000 0.914 28 S CB 0.304 63.483 63.200 -0.035 0.000 0.776 28 S HN -0.039 nan 8.310 nan 0.000 0.526 29 K N 0.037 120.407 120.400 -0.050 0.000 2.373 29 K HA 0.528 4.848 4.320 0.000 0.000 0.200 29 K C -0.382 176.185 176.600 -0.054 0.000 1.054 29 K CA 0.121 56.377 56.287 -0.052 0.000 1.065 29 K CB 0.560 33.022 32.500 -0.063 0.000 0.886 29 K HN 0.343 nan 8.250 nan 0.000 0.546 30 L N 0.199 121.390 121.223 -0.054 0.000 2.376 30 L HA 0.448 4.788 4.340 0.000 0.000 0.258 30 L C -2.476 174.370 176.870 -0.041 0.000 1.013 30 L CA -2.345 52.464 54.840 -0.052 0.000 0.822 30 L CB 2.031 44.051 42.059 -0.065 0.000 1.388 30 L HN -0.252 nan 8.230 nan 0.000 0.413 31 P HA 0.213 nan 4.420 nan 0.000 0.230 31 P C -1.436 175.848 177.300 -0.027 0.000 1.791 31 P CA -0.067 63.016 63.100 -0.027 0.000 1.020 31 P CB -0.414 31.273 31.700 -0.022 0.000 1.977 32 L N -2.072 119.133 121.223 -0.031 0.000 2.466 32 L HA 0.942 5.282 4.340 0.000 0.000 0.258 32 L C -1.030 175.823 176.870 -0.029 0.000 0.973 32 L CA -1.561 53.262 54.840 -0.029 0.000 0.826 32 L CB 1.449 43.488 42.059 -0.034 0.000 1.372 32 L HN -0.118 nan 8.230 nan 0.000 0.409 33 A N 2.841 125.646 122.820 -0.024 0.000 2.277 33 A HA 0.750 5.070 4.320 0.000 0.000 0.318 33 A C -0.905 176.664 177.584 -0.025 0.000 1.339 33 A CA -0.300 51.723 52.037 -0.024 0.000 0.875 33 A CB 0.459 19.448 19.000 -0.019 0.000 1.158 33 A HN 0.859 nan 8.150 nan 0.000 0.514 34 L N 1.937 123.141 121.223 -0.031 0.000 2.295 34 L HA 0.667 5.007 4.340 0.000 0.000 0.285 34 L C -0.353 176.496 176.870 -0.035 0.000 1.035 34 L CA -0.282 54.537 54.840 -0.035 0.000 0.806 34 L CB 1.372 43.404 42.059 -0.045 0.000 1.214 34 L HN 0.648 nan 8.230 nan 0.000 0.426 35 E N 3.748 123.927 120.200 -0.035 0.000 2.263 35 E HA 0.582 4.932 4.350 0.000 0.000 0.264 35 E C -1.150 175.417 176.600 -0.055 0.000 0.923 35 E CA -0.384 55.992 56.400 -0.040 0.000 0.802 35 E CB 2.177 31.857 29.700 -0.033 0.000 1.228 35 E HN 0.428 nan 8.360 nan 0.000 0.417 36 I N 1.258 121.791 120.570 -0.062 0.000 2.378 36 I HA 0.366 4.537 4.170 0.000 0.000 0.291 36 I C -0.455 175.603 176.117 -0.098 0.000 0.992 36 I CA -0.336 60.915 61.300 -0.081 0.000 1.154 36 I CB 1.958 39.917 38.000 -0.068 0.000 1.315 36 I HN 0.179 nan 8.210 nan 0.000 0.448 37 T N 6.941 121.410 114.554 -0.141 0.000 2.881 37 T HA 0.379 4.729 4.350 0.000 0.000 0.291 37 T C -2.618 171.955 174.700 -0.212 0.000 0.990 37 T CA -1.310 60.691 62.100 -0.166 0.000 0.976 37 T CB 1.922 70.670 68.868 -0.200 0.000 0.970 37 T HN 0.207 nan 8.240 nan 0.000 0.438 38 P HA 0.265 nan 4.420 nan 0.000 0.271 38 P C 0.442 177.696 177.300 -0.078 0.000 1.218 38 P CA -0.483 62.563 63.100 -0.090 0.000 0.780 38 P CB 0.515 32.210 31.700 -0.008 0.000 0.901 39 F N 1.125 121.073 119.950 -0.003 0.000 2.043 39 F HA -0.258 4.269 4.527 0.001 0.000 0.297 39 F C 2.631 178.467 175.800 0.060 0.000 1.121 39 F CA 2.700 60.715 58.000 0.024 0.000 1.199 39 F CB -1.420 37.606 39.000 0.044 0.000 0.968 39 F HN 0.313 nan 8.300 nan 0.000 0.478 40 S N -0.711 115.161 115.700 0.286 0.000 2.462 40 S HA -0.282 4.188 4.470 0.000 0.000 0.243 40 S C 1.579 176.348 174.600 0.281 0.000 1.003 40 S CA 1.728 60.082 58.200 0.256 0.000 0.970 40 S CB -0.643 62.672 63.200 0.191 0.000 0.762 40 S HN 0.658 nan 8.310 nan 0.000 0.510 41 E N -0.747 119.519 120.200 0.110 0.000 2.538 41 E HA 0.225 4.575 4.350 0.000 0.000 0.207 41 E C 1.313 177.779 176.600 -0.223 0.000 1.002 41 E CA -0.221 56.123 56.400 -0.093 0.000 0.952 41 E CB 0.007 29.640 29.700 -0.111 0.000 1.031 41 E HN 0.361 nan 8.360 nan 0.000 0.476 42 L N 1.793 122.985 121.223 -0.052 0.000 2.131 42 L HA -0.131 4.210 4.340 0.000 0.000 0.210 42 L C 1.983 178.861 176.870 0.014 0.000 1.092 42 L CA 1.489 56.252 54.840 -0.129 0.000 0.759 42 L CB -0.807 41.205 42.059 -0.077 0.000 0.903 42 L HN 0.503 nan 8.230 nan 0.000 0.435 43 W N -2.196 119.143 121.300 0.064 0.000 2.425 43 W HA -0.141 4.519 4.660 0.000 0.000 0.277 43 W C 1.515 178.089 176.519 0.092 0.000 1.231 43 W CA 0.116 57.519 57.345 0.097 0.000 1.248 43 W CB -0.947 28.555 29.460 0.071 0.000 1.117 43 W HN 0.060 nan 8.180 nan 0.000 0.568 44 L N 1.586 122.325 121.223 -0.806 0.000 2.291 44 L HA -0.068 4.272 4.340 0.000 0.000 0.214 44 L C 2.314 179.045 176.870 -0.231 0.000 1.120 44 L CA 1.581 55.997 54.840 -0.706 0.000 0.799 44 L CB -1.126 40.419 42.059 -0.856 0.000 0.925 44 L HN 0.010 nan 8.230 nan 0.000 0.446 45 E N -0.866 119.286 120.200 -0.081 0.000 2.447 45 E HA -0.108 4.242 4.350 0.000 0.000 0.195 45 E C 1.718 178.462 176.600 0.239 0.000 1.028 45 E CA 0.005 56.462 56.400 0.095 0.000 0.876 45 E CB 0.392 30.180 29.700 0.146 0.000 0.885 45 E HN 0.529 nan 8.360 nan 0.000 0.500 46 E N 1.465 121.819 120.200 0.256 0.000 2.085 46 E HA -0.134 4.217 4.350 0.000 0.000 0.194 46 E C 0.907 177.513 176.600 0.010 0.000 0.994 46 E CA 0.906 57.421 56.400 0.192 0.000 0.801 46 E CB 0.187 30.021 29.700 0.224 0.000 0.743 46 E HN 0.040 nan 8.360 nan 0.000 0.453 47 N N 0.689 119.408 118.700 0.031 0.000 2.328 47 N HA 0.081 4.821 4.740 0.000 0.000 0.247 47 N C -0.998 174.504 175.510 -0.013 0.000 1.165 47 N CA 0.026 53.074 53.050 -0.004 0.000 0.873 47 N CB 0.777 39.275 38.487 0.018 0.000 1.125 47 N HN 0.060 nan 8.380 nan 0.000 0.513 48 K N 0.775 121.167 120.400 -0.012 0.000 2.144 48 K HA 0.250 4.571 4.320 0.000 0.000 0.270 48 K C -1.532 175.051 176.600 -0.029 0.000 1.005 48 K CA -1.631 54.647 56.287 -0.015 0.000 0.932 48 K CB 1.305 33.802 32.500 -0.006 0.000 1.021 48 K HN -0.185 nan 8.250 nan 0.000 0.462 49 P HA -0.223 nan 4.420 nan 0.000 0.215 49 P C 0.722 178.003 177.300 -0.031 0.000 1.157 49 P CA 1.320 64.402 63.100 -0.031 0.000 0.868 49 P CB 0.210 31.896 31.700 -0.023 0.000 0.788 50 E N -0.507 119.681 120.200 -0.020 0.000 2.418 50 E HA -0.042 4.309 4.350 0.000 0.000 0.197 50 E C 1.601 178.197 176.600 -0.007 0.000 1.026 50 E CA 0.812 57.204 56.400 -0.013 0.000 0.862 50 E CB -1.132 28.564 29.700 -0.007 0.000 0.799 50 E HN 0.194 nan 8.360 nan 0.000 0.518 51 S N 1.152 116.845 115.700 -0.012 0.000 2.423 51 S HA -0.005 4.465 4.470 0.000 0.000 0.231 51 S C 1.767 176.320 174.600 -0.078 0.000 1.014 51 S CA 0.429 58.622 58.200 -0.012 0.000 0.965 51 S CB -0.120 63.055 63.200 -0.041 0.000 0.785 51 S HN 0.274 nan 8.310 nan 0.000 0.495 52 R N 0.807 121.255 120.500 -0.086 0.000 2.316 52 R HA 0.169 4.509 4.340 0.000 0.000 0.202 52 R C 1.493 177.760 176.300 -0.055 0.000 1.029 52 R CA 0.495 56.540 56.100 -0.092 0.000 1.018 52 R CB -0.114 30.135 30.300 -0.084 0.000 0.888 52 R HN 0.181 nan 8.270 nan 0.000 0.471 53 S N 0.385 116.065 115.700 -0.032 0.000 2.535 53 S HA 0.201 4.671 4.470 0.000 0.000 0.214 53 S C 0.696 175.295 174.600 -0.003 0.000 0.980 53 S CA -0.214 57.975 58.200 -0.017 0.000 0.907 53 S CB 0.280 63.473 63.200 -0.012 0.000 0.790 53 S HN 0.136 nan 8.310 nan 0.000 0.510 54 I N 2.278 122.852 120.570 0.008 0.000 2.683 54 I HA -0.026 4.144 4.170 0.000 0.000 0.286 54 I C 1.191 177.326 176.117 0.029 0.000 1.175 54 I CA 0.494 61.815 61.300 0.035 0.000 1.429 54 I CB 0.661 38.712 38.000 0.085 0.000 1.371 54 I HN 0.232 nan 8.210 nan 0.000 0.569 55 Q N 5.073 124.891 119.800 0.031 0.000 2.316 55 Q HA 0.334 4.675 4.340 0.000 0.000 0.235 55 Q C 0.079 176.107 176.000 0.046 0.000 0.863 55 Q CA 0.311 56.132 55.803 0.030 0.000 0.939 55 Q CB 1.147 29.895 28.738 0.017 0.000 1.108 55 Q HN 0.654 nan 8.270 nan 0.000 0.522 56 M N 1.069 120.701 119.600 0.052 0.000 2.322 56 M HA 0.391 4.871 4.480 0.000 0.000 0.286 56 M C -2.089 174.256 176.300 0.073 0.000 1.111 56 M CA -0.506 54.830 55.300 0.060 0.000 0.941 56 M CB 1.910 34.531 32.600 0.034 0.000 1.671 56 M HN -0.030 nan 8.290 nan 0.000 0.470 57 L N 5.031 126.316 121.223 0.103 0.000 2.287 57 L HA 0.553 4.894 4.340 0.000 0.000 0.287 57 L C -0.836 176.054 176.870 0.034 0.000 1.022 57 L CA -0.940 53.960 54.840 0.100 0.000 0.814 57 L CB 1.743 43.938 42.059 0.226 0.000 1.217 57 L HN 0.406 nan 8.230 nan 0.000 0.420 58 V N 5.572 125.478 119.914 -0.014 0.000 2.334 58 V HA 0.302 4.422 4.120 0.000 0.000 0.267 58 V C 0.289 176.337 176.094 -0.077 0.000 1.040 58 V CA -0.147 62.127 62.300 -0.044 0.000 0.866 58 V CB 1.098 32.888 31.823 -0.056 0.000 1.019 58 V HN 0.495 nan 8.190 nan 0.000 0.468 59 I N 4.396 124.905 120.570 -0.102 0.000 2.304 59 I HA 0.274 4.444 4.170 0.000 0.000 0.291 59 I C 0.123 176.237 176.117 -0.006 0.000 1.018 59 I CA -0.246 60.989 61.300 -0.110 0.000 1.260 59 I CB 1.216 39.010 38.000 -0.344 0.000 1.390 59 I HN 0.468 nan 8.210 nan 0.000 0.475 60 D N 5.870 126.320 120.400 0.083 0.000 2.441 60 D HA 0.006 4.646 4.640 0.000 0.000 0.221 60 D C 0.708 177.131 176.300 0.205 0.000 1.156 60 D CA -0.049 54.028 54.000 0.129 0.000 0.896 60 D CB 0.485 41.343 40.800 0.096 0.000 1.028 60 D HN 0.404 nan 8.370 nan 0.000 0.509 61 Y N 2.546 122.869 120.300 0.037 0.000 2.207 61 Y HA -0.276 4.274 4.550 0.000 0.000 0.287 61 Y C 2.577 178.501 175.900 0.039 0.000 1.156 61 Y CA 2.083 60.199 58.100 0.026 0.000 1.182 61 Y CB -0.021 38.437 38.460 -0.003 0.000 0.979 61 Y HN 0.518 nan 8.280 nan 0.000 0.521 62 S N -0.390 115.424 115.700 0.191 0.000 2.440 62 S HA -0.155 4.316 4.470 0.000 0.000 0.238 62 S C 1.560 176.200 174.600 0.066 0.000 1.010 62 S CA 0.942 59.214 58.200 0.120 0.000 0.972 62 S CB -0.196 63.067 63.200 0.105 0.000 0.774 62 S HN 0.272 nan 8.310 nan 0.000 0.501 63 R N 0.519 121.070 120.500 0.084 0.000 2.552 63 R HA 0.495 4.835 4.340 0.000 0.000 0.314 63 R C -0.254 176.005 176.300 -0.069 0.000 1.041 63 R CA -0.191 55.960 56.100 0.085 0.000 1.076 63 R CB -0.358 30.065 30.300 0.205 0.000 1.290 63 R HN 0.502 nan 8.270 nan 0.000 0.563 64 I N 1.329 121.748 120.570 -0.252 0.000 2.460 64 I HA 0.244 4.414 4.170 0.000 0.000 0.298 64 I C -0.276 175.606 176.117 -0.392 0.000 0.989 64 I CA -0.295 60.648 61.300 -0.596 0.000 1.173 64 I CB 1.553 39.121 38.000 -0.720 0.000 1.338 64 I HN 0.100 nan 8.210 nan 0.000 0.456 65 S N 3.342 118.813 115.700 -0.381 0.000 2.661 65 S HA 0.407 4.877 4.470 0.000 0.000 0.285 65 S C -0.076 174.425 174.600 -0.167 0.000 1.138 65 S CA -0.792 57.285 58.200 -0.205 0.000 0.855 65 S CB 1.741 64.863 63.200 -0.130 0.000 1.136 65 S HN 0.583 nan 8.310 nan 0.000 0.484 66 D N 1.331 121.679 120.400 -0.086 0.000 2.178 66 D HA -0.071 4.569 4.640 0.000 0.000 0.202 66 D C 1.431 177.722 176.300 -0.015 0.000 0.974 66 D CA 1.581 55.560 54.000 -0.034 0.000 0.841 66 D CB -0.285 40.516 40.800 0.001 0.000 0.953 66 D HN 0.780 nan 8.370 nan 0.000 0.478 67 D N 0.650 121.032 120.400 -0.030 0.000 2.312 67 D HA -0.102 4.538 4.640 0.000 0.000 0.211 67 D C 1.826 178.129 176.300 0.004 0.000 0.964 67 D CA 0.552 54.542 54.000 -0.017 0.000 0.877 67 D CB -0.200 40.587 40.800 -0.022 0.000 0.924 67 D HN 0.310 nan 8.370 nan 0.000 0.515 68 V N -2.403 117.501 119.914 -0.016 0.000 3.650 68 V HA 0.150 4.271 4.120 0.000 0.000 0.271 68 V C 2.366 178.528 176.094 0.113 0.000 1.281 68 V CA -0.091 62.235 62.300 0.043 0.000 1.120 68 V CB -0.655 31.157 31.823 -0.019 0.000 0.856 68 V HN -0.004 nan 8.190 nan 0.000 0.443 69 L N 1.179 122.446 121.223 0.074 0.000 2.027 69 L HA -0.107 4.233 4.340 0.000 0.000 0.206 69 L C 2.949 179.966 176.870 0.244 0.000 1.074 69 L CA 2.310 57.229 54.840 0.131 0.000 0.745 69 L CB -0.690 41.411 42.059 0.070 0.000 0.898 69 L HN 0.526 nan 8.230 nan 0.000 0.433 70 T N -1.878 112.818 114.554 0.237 0.000 2.867 70 T HA -0.188 4.163 4.350 0.000 0.000 0.268 70 T C 1.430 176.266 174.700 0.226 0.000 1.057 70 T CA 1.677 63.943 62.100 0.276 0.000 1.136 70 T CB -0.169 68.804 68.868 0.174 0.000 0.874 70 T HN 0.221 nan 8.240 nan 0.000 0.466 71 D N -0.493 120.035 120.400 0.213 0.000 2.117 71 D HA -0.056 4.584 4.640 0.000 0.000 0.197 71 D C 1.523 178.010 176.300 0.311 0.000 0.987 71 D CA 1.157 55.303 54.000 0.244 0.000 0.829 71 D CB -0.387 40.565 40.800 0.253 0.000 0.961 71 D HN 0.598 nan 8.370 nan 0.000 0.460 72 Y N 1.267 121.722 120.300 0.258 0.000 2.145 72 Y HA -0.243 4.307 4.550 0.001 0.000 0.286 72 Y C 2.420 178.507 175.900 0.312 0.000 1.145 72 Y CA 2.128 60.418 58.100 0.316 0.000 1.148 72 Y CB -0.410 38.274 38.460 0.374 0.000 0.981 72 Y HN 0.016 nan 8.280 nan 0.000 0.507 73 S N -0.668 115.219 115.700 0.313 0.000 2.399 73 S HA -0.204 4.266 4.470 0.000 0.000 0.231 73 S C 2.099 176.772 174.600 0.120 0.000 1.022 73 S CA 1.193 59.506 58.200 0.189 0.000 0.983 73 S CB -1.133 62.172 63.200 0.175 0.000 0.803 73 S HN 0.615 nan 8.310 nan 0.000 0.480 74 S N 1.175 116.968 115.700 0.155 0.000 2.395 74 S HA 0.017 4.487 4.470 0.000 0.000 0.225 74 S C 1.591 176.270 174.600 0.132 0.000 1.027 74 S CA 0.495 58.784 58.200 0.148 0.000 0.965 74 S CB -0.986 62.297 63.200 0.139 0.000 0.812 74 S HN 0.517 nan 8.310 nan 0.000 0.482 75 F N 2.651 122.591 119.950 -0.017 0.000 2.102 75 F HA 0.028 4.556 4.527 0.001 0.000 0.298 75 F C 2.438 178.167 175.800 -0.119 0.000 1.105 75 F CA 1.581 59.544 58.000 -0.062 0.000 1.239 75 F CB -0.229 38.724 39.000 -0.078 0.000 0.991 75 F HN 0.042 nan 8.300 nan 0.000 0.474 76 K N -0.001 120.365 120.400 -0.056 0.000 2.032 76 K HA -0.268 4.052 4.320 0.000 0.000 0.209 76 K C 2.164 178.717 176.600 -0.078 0.000 1.048 76 K CA 2.156 58.378 56.287 -0.108 0.000 0.927 76 K CB -0.946 31.484 32.500 -0.117 0.000 0.712 76 K HN 0.489 nan 8.250 nan 0.000 0.441 77 H N 0.093 119.104 119.070 -0.099 0.000 2.363 77 H HA 0.031 4.588 4.556 0.000 0.000 0.301 77 H C 1.789 177.057 175.328 -0.099 0.000 1.074 77 H CA 1.367 57.376 56.048 -0.066 0.000 1.354 77 H CB 0.083 29.832 29.762 -0.022 0.000 1.397 77 H HN 0.016 nan 8.280 nan 0.000 0.516 78 I N 0.289 120.744 120.570 -0.192 0.000 2.202 78 I HA -0.187 3.983 4.170 0.000 0.000 0.242 78 I C 2.477 178.410 176.117 -0.305 0.000 1.091 78 I CA 1.749 62.899 61.300 -0.249 0.000 1.368 78 I CB -1.332 36.585 38.000 -0.138 0.000 1.058 78 I HN 0.502 nan 8.210 nan 0.000 0.410 79 S N -0.265 115.187 115.700 -0.413 0.000 2.502 79 S HA 0.010 4.480 4.470 0.000 0.000 0.228 79 S C 1.124 175.527 174.600 -0.327 0.000 1.061 79 S CA 0.269 58.209 58.200 -0.432 0.000 0.935 79 S CB -0.283 62.503 63.200 -0.689 0.000 0.809 79 S HN 0.505 nan 8.310 nan 0.000 0.510 80 C N 0.243 119.359 119.300 -0.307 0.000 3.327 80 C HA 0.583 5.044 4.460 0.000 0.000 0.192 80 C C -1.740 173.213 174.990 -0.062 0.000 1.603 80 C CA -1.433 57.497 59.018 -0.147 0.000 1.222 80 C CB 0.265 27.951 27.740 -0.090 0.000 1.981 80 C HN 0.269 nan 8.230 nan 0.000 0.563 81 P HA -0.080 nan 4.420 nan 0.000 0.222 81 P C 0.552 177.881 177.300 0.048 0.000 1.147 81 P CA 1.637 64.746 63.100 0.014 0.000 0.790 81 P CB 0.292 31.986 31.700 -0.010 0.000 0.780 82 D N -0.668 119.746 120.400 0.023 0.000 2.349 82 D HA 0.181 4.821 4.640 0.000 0.000 0.214 82 D C 0.906 177.234 176.300 0.048 0.000 1.063 82 D CA -0.015 54.005 54.000 0.035 0.000 0.847 82 D CB 0.061 40.869 40.800 0.014 0.000 0.933 82 D HN 0.103 nan 8.370 nan 0.000 0.513 83 A N 1.008 123.864 122.820 0.060 0.000 2.445 83 A HA 0.149 4.469 4.320 0.000 0.000 0.242 83 A C 0.663 178.310 177.584 0.105 0.000 1.075 83 A CA -0.087 51.996 52.037 0.076 0.000 0.777 83 A CB 0.542 19.597 19.000 0.092 0.000 1.013 83 A HN -0.075 nan 8.150 nan 0.000 0.493 84 K N 1.134 121.588 120.400 0.089 0.000 2.258 84 K HA 0.257 4.578 4.320 0.000 0.000 0.264 84 K C -0.442 176.235 176.600 0.128 0.000 1.007 84 K CA 0.180 56.525 56.287 0.096 0.000 0.941 84 K CB 0.622 33.162 32.500 0.066 0.000 0.966 84 K HN 0.747 nan 8.250 nan 0.000 0.480 85 E N 1.083 121.366 120.200 0.140 0.000 2.171 85 E HA 0.311 4.661 4.350 0.000 0.000 0.271 85 E C -1.301 175.327 176.600 0.046 0.000 0.916 85 E CA -0.697 55.779 56.400 0.126 0.000 0.774 85 E CB 2.039 31.872 29.700 0.221 0.000 1.128 85 E HN 0.085 nan 8.360 nan 0.000 0.403 86 V N 4.915 124.831 119.914 0.004 0.000 2.443 86 V HA 0.291 4.412 4.120 0.000 0.000 0.293 86 V C -0.378 175.689 176.094 -0.044 0.000 1.021 86 V CA -0.801 61.512 62.300 0.020 0.000 0.848 86 V CB 1.269 33.148 31.823 0.093 0.000 0.998 86 V HN 0.625 nan 8.190 nan 0.000 0.424 87 I N 6.284 126.801 120.570 -0.089 0.000 2.472 87 I HA 0.509 4.679 4.170 0.000 0.000 0.290 87 I C 0.140 176.272 176.117 0.025 0.000 1.016 87 I CA -0.050 61.174 61.300 -0.126 0.000 1.348 87 I CB 1.394 39.252 38.000 -0.238 0.000 1.417 87 I HN 0.622 nan 8.210 nan 0.000 0.521 88 I N 2.677 123.267 120.570 0.034 0.000 3.002 88 I HA 0.553 4.723 4.170 0.000 0.000 0.310 88 I C 0.037 176.195 176.117 0.068 0.000 1.087 88 I CA -0.740 60.605 61.300 0.074 0.000 1.017 88 I CB 2.044 40.059 38.000 0.025 0.000 1.226 88 I HN 0.502 nan 8.210 nan 0.000 0.443 89 N N 0.829 119.573 118.700 0.074 0.000 2.725 89 N HA -0.189 4.551 4.740 0.000 0.000 0.249 89 N C -0.299 175.262 175.510 0.085 0.000 1.103 89 N CA 0.768 53.875 53.050 0.095 0.000 0.707 89 N CB -1.974 36.578 38.487 0.109 0.000 1.043 89 N HN 0.812 nan 8.380 nan 0.000 0.553 90 C N 1.356 120.629 119.300 -0.045 0.000 2.637 90 C HA 0.304 4.764 4.460 0.000 0.000 0.418 90 C C -1.748 173.270 174.990 0.047 0.000 1.319 90 C CA -1.212 57.686 59.018 -0.200 0.000 1.949 90 C CB -0.207 27.253 27.740 -0.467 0.000 2.639 90 C HN 0.229 nan 8.230 nan 0.000 0.594 91 P HA 0.072 nan 4.420 nan 0.000 0.268 91 P C 0.417 177.802 177.300 0.141 0.000 1.204 91 P CA 0.317 63.467 63.100 0.083 0.000 0.768 91 P CB 0.455 32.177 31.700 0.037 0.000 0.842 92 Q N 2.190 122.037 119.800 0.078 0.000 2.152 92 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 92 Q C 0.836 176.758 176.000 -0.131 0.000 0.985 92 Q CA 1.762 57.500 55.803 -0.108 0.000 0.863 92 Q CB -0.347 28.317 28.738 -0.122 0.000 0.904 92 Q HN 0.650 nan 8.270 nan 0.000 0.422 93 D N -0.959 119.399 120.400 -0.070 0.000 2.388 93 D HA 0.069 4.709 4.640 0.000 0.000 0.221 93 D C 0.707 176.941 176.300 -0.110 0.000 1.133 93 D CA -0.274 53.670 54.000 -0.094 0.000 0.831 93 D CB -0.030 40.730 40.800 -0.065 0.000 0.962 93 D HN 0.175 nan 8.370 nan 0.000 0.502 94 I N 1.283 121.798 120.570 -0.091 0.000 2.813 94 I HA -0.059 4.111 4.170 0.000 0.000 0.287 94 I C 0.438 176.417 176.117 -0.230 0.000 1.196 94 I CA -0.103 61.128 61.300 -0.115 0.000 1.421 94 I CB 0.902 38.835 38.000 -0.111 0.000 1.365 94 I HN -0.094 nan 8.210 nan 0.000 0.591 95 E N 5.626 125.704 120.200 -0.203 0.000 2.180 95 E HA 0.050 4.400 4.350 0.000 0.000 0.283 95 E C 0.569 176.994 176.600 -0.292 0.000 1.061 95 E CA -0.130 56.106 56.400 -0.274 0.000 0.861 95 E CB 0.604 30.207 29.700 -0.161 0.000 1.056 95 E HN 0.695 nan 8.360 nan 0.000 0.407 96 H N 3.450 122.394 119.070 -0.210 0.000 2.321 96 H HA -0.195 4.361 4.556 0.001 0.000 0.295 96 H C 1.694 176.565 175.328 -0.763 0.000 1.102 96 H CA 1.930 57.758 56.048 -0.366 0.000 1.266 96 H CB 0.201 29.787 29.762 -0.293 0.000 1.363 96 H HN 0.449 nan 8.280 nan 0.000 0.492 97 K N 0.506 120.548 120.400 -0.597 0.000 2.160 97 K HA -0.142 4.178 4.320 0.000 0.000 0.206 97 K C 1.953 178.231 176.600 -0.536 0.000 1.047 97 K CA 1.054 56.855 56.287 -0.809 0.000 0.930 97 K CB -0.055 32.248 32.500 -0.328 0.000 0.720 97 K HN 0.295 nan 8.250 nan 0.000 0.450 98 L N 0.624 121.675 121.223 -0.287 0.000 2.201 98 L HA -0.158 4.182 4.340 0.000 0.000 0.212 98 L C 2.062 178.918 176.870 -0.023 0.000 1.105 98 L CA 0.796 55.571 54.840 -0.109 0.000 0.775 98 L CB -0.410 41.640 42.059 -0.015 0.000 0.913 98 L HN 0.225 nan 8.230 nan 0.000 0.440 99 L N -1.326 119.851 121.223 -0.077 0.000 2.313 99 L HA -0.109 4.231 4.340 0.000 0.000 0.214 99 L C 2.315 179.388 176.870 0.338 0.000 1.119 99 L CA 0.523 55.482 54.840 0.199 0.000 0.809 99 L CB -0.349 41.787 42.059 0.129 0.000 0.933 99 L HN 0.181 nan 8.230 nan 0.000 0.449 100 F N 1.199 121.175 119.950 0.043 0.000 2.408 100 F HA -0.189 4.339 4.527 0.001 0.000 0.300 100 F C 2.311 178.145 175.800 0.056 0.000 1.090 100 F CA 0.852 58.872 58.000 0.033 0.000 1.427 100 F CB -0.908 38.026 39.000 -0.111 0.000 1.070 100 F HN 0.230 nan 8.300 nan 0.000 0.549 101 K N -0.648 119.800 120.400 0.080 0.000 2.442 101 K HA -0.164 4.156 4.320 0.000 0.000 0.198 101 K C -0.125 176.330 176.600 -0.241 0.000 1.042 101 K CA 0.736 56.923 56.287 -0.166 0.000 0.958 101 K CB -0.685 31.588 32.500 -0.378 0.000 0.766 101 K HN 0.149 nan 8.250 nan 0.000 0.474 102 W N 2.470 123.886 121.300 0.193 0.000 2.433 102 W HA 0.327 4.987 4.660 0.000 0.000 0.331 102 W C 0.035 176.676 176.519 0.203 0.000 1.110 102 W CA -0.928 56.536 57.345 0.198 0.000 1.450 102 W CB 0.082 29.646 29.460 0.172 0.000 1.348 102 W HN 0.069 nan 8.180 nan 0.000 0.415 103 N N 1.615 120.508 118.700 0.322 0.000 2.381 103 N HA -0.145 4.596 4.740 0.000 0.000 0.182 103 N C 0.728 176.349 175.510 0.183 0.000 1.025 103 N CA 0.660 53.840 53.050 0.218 0.000 0.888 103 N CB 0.033 38.619 38.487 0.164 0.000 0.965 103 N HN 0.442 nan 8.380 nan 0.000 0.438 104 N N 0.657 119.498 118.700 0.235 0.000 2.416 104 N HA 0.064 4.805 4.740 0.000 0.000 0.267 104 N C -0.868 174.736 175.510 0.157 0.000 1.294 104 N CA -0.313 52.832 53.050 0.159 0.000 0.891 104 N CB 0.740 39.319 38.487 0.153 0.000 1.238 104 N HN 0.079 nan 8.380 nan 0.000 0.508 105 L N 1.544 122.892 121.223 0.208 0.000 2.615 105 L HA -0.056 4.284 4.340 0.000 0.000 0.284 105 L C 0.985 177.883 176.870 0.046 0.000 1.237 105 L CA 0.690 55.627 54.840 0.162 0.000 0.905 105 L CB 0.662 42.878 42.059 0.262 0.000 1.149 105 L HN 0.203 nan 8.230 nan 0.000 0.499 106 A N 3.190 126.034 122.820 0.040 0.000 2.263 106 A HA 0.685 5.006 4.320 0.000 0.000 0.200 106 A C 0.578 178.186 177.584 0.040 0.000 1.428 106 A CA 0.529 52.579 52.037 0.021 0.000 1.050 106 A CB 0.132 19.157 19.000 0.042 0.000 1.226 106 A HN 0.922 nan 8.150 nan 0.000 0.501 107 G N -0.812 108.007 108.800 0.033 0.000 2.732 107 G HA2 0.521 4.481 3.960 0.000 0.000 0.296 107 G HA3 0.521 4.481 3.960 0.000 0.000 0.296 107 G C -1.708 173.119 174.900 -0.122 0.000 1.448 107 G CA -0.268 44.831 45.100 -0.001 0.000 0.911 107 G HN 0.498 nan 8.290 nan 0.000 0.528 108 V N 0.881 120.614 119.914 -0.302 0.000 2.604 108 V HA 0.736 4.856 4.120 0.000 0.000 0.305 108 V C -1.080 174.581 176.094 -0.722 0.000 1.043 108 V CA -0.715 61.327 62.300 -0.430 0.000 0.888 108 V CB 1.507 33.070 31.823 -0.433 0.000 0.995 108 V HN 0.608 nan 8.190 nan 0.000 0.429 109 F N 2.816 122.581 119.950 -0.308 0.000 2.540 109 F HA 0.687 5.214 4.527 0.000 0.000 0.317 109 F C -0.426 175.189 175.800 -0.307 0.000 1.104 109 F CA -0.693 57.195 58.000 -0.188 0.000 0.913 109 F CB 1.720 40.687 39.000 -0.054 0.000 1.170 109 F HN 0.339 nan 8.300 nan 0.000 0.450 110 Y N 2.197 122.624 120.300 0.211 0.000 2.453 110 Y HA 0.356 4.907 4.550 0.000 0.000 0.326 110 Y C 1.445 177.405 175.900 0.099 0.000 1.186 110 Y CA -0.683 57.478 58.100 0.101 0.000 1.200 110 Y CB 0.914 39.410 38.460 0.059 0.000 1.247 110 Y HN 0.564 nan 8.280 nan 0.000 0.482 111 I N 1.015 121.723 120.570 0.230 0.000 2.367 111 I HA -0.336 3.834 4.170 0.000 0.000 0.256 111 I C 0.768 176.963 176.117 0.130 0.000 1.132 111 I CA 1.879 63.267 61.300 0.147 0.000 1.397 111 I CB -0.010 38.061 38.000 0.118 0.000 1.074 111 I HN 0.703 nan 8.210 nan 0.000 0.435 112 D N -1.492 119.000 120.400 0.152 0.000 2.462 112 D HA 0.088 4.729 4.640 0.000 0.000 0.221 112 D C -0.038 176.342 176.300 0.133 0.000 1.173 112 D CA -0.239 53.830 54.000 0.113 0.000 0.831 112 D CB -0.432 40.416 40.800 0.080 0.000 1.001 112 D HN 0.089 nan 8.370 nan 0.000 0.499 113 D N 2.142 122.654 120.400 0.186 0.000 2.351 113 D HA 0.147 4.787 4.640 0.000 0.000 0.251 113 D C 0.385 176.757 176.300 0.121 0.000 1.137 113 D CA -0.012 54.110 54.000 0.203 0.000 0.879 113 D CB 1.145 42.142 40.800 0.329 0.000 1.181 113 D HN 0.240 nan 8.370 nan 0.000 0.448 114 D N 0.823 121.281 120.400 0.097 0.000 2.387 114 D HA 0.053 4.693 4.640 0.000 0.000 0.251 114 D C 1.295 177.601 176.300 0.009 0.000 1.141 114 D CA -0.537 53.491 54.000 0.045 0.000 0.987 114 D CB 0.688 41.513 40.800 0.041 0.000 1.116 114 D HN 0.031 nan 8.370 nan 0.000 0.491 115 M N 0.059 119.645 119.600 -0.024 0.000 2.149 115 M HA -0.131 4.349 4.480 0.000 0.000 0.261 115 M C 0.865 177.122 176.300 -0.070 0.000 1.064 115 M CA 1.381 56.640 55.300 -0.069 0.000 1.102 115 M CB -0.763 31.800 32.600 -0.062 0.000 1.369 115 M HN 0.484 nan 8.290 nan 0.000 0.408 116 D N -0.137 120.246 120.400 -0.028 0.000 2.149 116 D HA -0.112 4.528 4.640 0.000 0.000 0.198 116 D C 1.865 178.153 176.300 -0.019 0.000 0.990 116 D CA 1.353 55.340 54.000 -0.021 0.000 0.839 116 D CB -0.019 40.786 40.800 0.009 0.000 0.948 116 D HN 0.280 nan 8.370 nan 0.000 0.460 117 T N 0.447 115.017 114.554 0.026 0.000 2.812 117 T HA -0.088 4.262 4.350 0.000 0.000 0.264 117 T C 1.749 176.415 174.700 -0.056 0.000 1.042 117 T CA 0.241 62.396 62.100 0.091 0.000 1.140 117 T CB -0.199 68.824 68.868 0.258 0.000 0.870 117 T HN 0.021 nan 8.240 nan 0.000 0.445 118 L N 1.641 122.748 121.223 -0.194 0.000 2.012 118 L HA -0.059 4.281 4.340 0.000 0.000 0.210 118 L C 2.008 178.599 176.870 -0.465 0.000 1.073 118 L CA 1.649 56.142 54.840 -0.578 0.000 0.748 118 L CB -0.858 40.894 42.059 -0.511 0.000 0.891 118 L HN 0.203 nan 8.230 nan 0.000 0.431 119 I N -0.447 119.957 120.570 -0.276 0.000 2.394 119 I HA -0.249 3.922 4.170 0.000 0.000 0.251 119 I C 2.440 178.424 176.117 -0.222 0.000 1.136 119 I CA 1.156 62.326 61.300 -0.218 0.000 1.425 119 I CB -1.273 36.644 38.000 -0.139 0.000 1.079 119 I HN 0.418 nan 8.210 nan 0.000 0.425 120 K N 1.097 121.356 120.400 -0.235 0.000 2.057 120 K HA -0.112 4.208 4.320 0.000 0.000 0.206 120 K C 2.151 178.463 176.600 -0.479 0.000 1.050 120 K CA 1.551 57.689 56.287 -0.248 0.000 0.935 120 K CB -0.271 32.142 32.500 -0.145 0.000 0.715 120 K HN 0.307 nan 8.250 nan 0.000 0.439 121 G N 0.804 109.091 108.800 -0.856 0.000 2.394 121 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 121 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 121 G C 1.451 176.143 174.900 -0.347 0.000 1.165 121 G CA 0.316 44.695 45.100 -1.201 0.000 0.784 121 G HN 0.129 nan 8.290 nan 0.000 0.535 122 M N 2.207 121.660 119.600 -0.245 0.000 2.149 122 M HA -0.094 4.386 4.480 0.000 0.000 0.261 122 M C 2.928 179.169 176.300 -0.099 0.000 1.064 122 M CA 1.730 56.948 55.300 -0.136 0.000 1.102 122 M CB -1.058 31.421 32.600 -0.203 0.000 1.369 122 M HN 0.413 nan 8.290 nan 0.000 0.408 123 S N 0.032 115.658 115.700 -0.124 0.000 2.368 123 S HA -0.095 4.375 4.470 0.000 0.000 0.224 123 S C 1.862 176.441 174.600 -0.034 0.000 1.029 123 S CA 0.781 58.938 58.200 -0.072 0.000 0.988 123 S CB -0.407 62.750 63.200 -0.070 0.000 0.838 123 S HN 0.433 nan 8.310 nan 0.000 0.462 124 K N 1.086 121.466 120.400 -0.034 0.000 2.057 124 K HA 0.056 4.376 4.320 0.000 0.000 0.207 124 K C 2.105 178.740 176.600 0.057 0.000 1.049 124 K CA 1.363 57.678 56.287 0.047 0.000 0.931 124 K CB -0.510 32.081 32.500 0.151 0.000 0.714 124 K HN 0.406 nan 8.250 nan 0.000 0.440 125 I N 0.977 121.577 120.570 0.050 0.000 2.179 125 I HA -0.286 3.884 4.170 0.000 0.000 0.242 125 I C 2.017 178.150 176.117 0.028 0.000 1.088 125 I CA 0.903 62.237 61.300 0.056 0.000 1.357 125 I CB -0.209 37.833 38.000 0.070 0.000 1.051 125 I HN 0.020 nan 8.210 nan 0.000 0.409 126 L N 0.131 121.358 121.223 0.008 0.000 2.265 126 L HA -0.183 4.157 4.340 0.000 0.000 0.215 126 L C 2.144 179.017 176.870 0.005 0.000 1.117 126 L CA 1.621 56.462 54.840 0.001 0.000 0.782 126 L CB -0.815 41.236 42.059 -0.014 0.000 0.914 126 L HN 0.311 nan 8.230 nan 0.000 0.441 127 Q N -0.709 119.097 119.800 0.011 0.000 2.365 127 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 127 Q C -0.063 175.947 176.000 0.018 0.000 0.929 127 Q CA 0.193 56.004 55.803 0.014 0.000 0.948 127 Q CB 0.090 28.839 28.738 0.019 0.000 1.043 127 Q HN 0.384 nan 8.270 nan 0.000 0.505 128 D N 0.359 120.771 120.400 0.020 0.000 3.091 128 D HA -0.133 4.507 4.640 0.000 0.000 0.216 128 D C -0.513 175.801 176.300 0.023 0.000 1.129 128 D CA 0.798 54.809 54.000 0.018 0.000 0.913 128 D CB -0.884 39.922 40.800 0.010 0.000 1.101 128 D HN 0.446 nan 8.370 nan 0.000 0.426 129 E N -0.562 119.663 120.200 0.041 0.000 2.254 129 E HA 0.594 4.944 4.350 0.000 0.000 0.261 129 E C 0.712 177.355 176.600 0.072 0.000 1.051 129 E CA -0.592 55.841 56.400 0.055 0.000 0.902 129 E CB 1.053 30.803 29.700 0.083 0.000 1.168 129 E HN 0.081 nan 8.360 nan 0.000 0.423 130 M N 0.987 120.626 119.600 0.065 0.000 2.528 130 M HA 0.279 4.759 4.480 0.000 0.000 0.318 130 M C -0.649 175.753 176.300 0.170 0.000 1.195 130 M CA -0.429 54.913 55.300 0.070 0.000 1.000 130 M CB 1.594 34.180 32.600 -0.023 0.000 1.615 130 M HN 0.505 nan 8.290 nan 0.000 0.469 131 W N 4.847 126.088 121.300 -0.099 0.000 2.149 131 W HA 0.532 5.192 4.660 0.000 0.000 0.291 131 W C -2.355 174.055 176.519 -0.182 0.000 0.875 131 W CA -0.394 56.862 57.345 -0.148 0.000 1.885 131 W CB 0.485 29.800 29.460 -0.241 0.000 2.062 131 W HN 0.550 nan 8.180 nan 0.000 0.391 132 L N 2.322 123.404 121.223 -0.235 0.000 2.334 132 L HA 0.388 4.728 4.340 0.000 0.000 0.273 132 L C 1.119 177.831 176.870 -0.263 0.000 1.013 132 L CA -0.529 54.194 54.840 -0.196 0.000 0.816 132 L CB 2.049 44.058 42.059 -0.083 0.000 1.278 132 L HN -0.124 nan 8.230 nan 0.000 0.431 133 T N 0.972 115.428 114.554 -0.163 0.000 2.855 133 T HA 0.044 4.394 4.350 0.000 0.000 0.314 133 T C 1.410 176.038 174.700 -0.121 0.000 1.077 133 T CA -0.274 61.741 62.100 -0.143 0.000 1.095 133 T CB 0.589 69.441 68.868 -0.025 0.000 0.987 133 T HN 0.500 nan 8.240 nan 0.000 0.546 134 R N 2.043 122.472 120.500 -0.118 0.000 2.073 134 R HA -0.033 4.307 4.340 0.000 0.000 0.234 134 R C 2.397 178.652 176.300 -0.076 0.000 1.134 134 R CA 1.485 57.532 56.100 -0.090 0.000 0.952 134 R CB -0.327 29.927 30.300 -0.077 0.000 0.850 134 R HN 0.605 nan 8.270 nan 0.000 0.433 135 K N 0.670 121.018 120.400 -0.087 0.000 2.057 135 K HA -0.128 4.193 4.320 0.000 0.000 0.207 135 K C 2.121 178.561 176.600 -0.266 0.000 1.049 135 K CA 0.706 56.914 56.287 -0.131 0.000 0.931 135 K CB -0.519 31.932 32.500 -0.082 0.000 0.714 135 K HN 0.039 nan 8.250 nan 0.000 0.440 136 L N 1.531 122.594 121.223 -0.267 0.000 2.012 136 L HA -0.153 4.187 4.340 0.000 0.000 0.210 136 L C 2.320 179.236 176.870 0.076 0.000 1.073 136 L CA 2.012 56.718 54.840 -0.223 0.000 0.748 136 L CB -1.022 41.050 42.059 0.021 0.000 0.891 136 L HN 0.170 nan 8.230 nan 0.000 0.431 137 A N -1.110 121.749 122.820 0.066 0.000 1.892 137 A HA -0.348 3.972 4.320 0.000 0.000 0.218 137 A C 2.341 179.998 177.584 0.120 0.000 1.188 137 A CA 2.188 54.285 52.037 0.100 0.000 0.631 137 A CB -0.851 18.146 19.000 -0.005 0.000 0.822 137 A HN 0.682 nan 8.150 nan 0.000 0.447 138 Q N -0.952 118.870 119.800 0.037 0.000 2.084 138 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 138 Q C 1.904 177.954 176.000 0.084 0.000 0.978 138 Q CA 1.598 57.425 55.803 0.040 0.000 0.844 138 Q CB -0.139 28.598 28.738 -0.001 0.000 0.898 138 Q HN 0.672 nan 8.270 nan 0.000 0.426 139 E N -0.392 119.840 120.200 0.053 0.000 2.153 139 E HA -0.182 4.168 4.350 0.000 0.000 0.194 139 E C 1.753 178.533 176.600 0.300 0.000 0.988 139 E CA 0.874 57.356 56.400 0.136 0.000 0.811 139 E CB -0.209 29.495 29.700 0.007 0.000 0.746 139 E HN 0.469 nan 8.360 nan 0.000 0.466 140 Y N 1.172 121.614 120.300 0.236 0.000 2.049 140 Y HA -0.208 4.342 4.550 0.000 0.000 0.277 140 Y C 2.449 178.421 175.900 0.119 0.000 1.143 140 Y CA 1.407 59.556 58.100 0.081 0.000 1.115 140 Y CB -0.486 37.945 38.460 -0.049 0.000 0.975 140 Y HN -0.038 nan 8.280 nan 0.000 0.487 141 I N -0.900 119.820 120.570 0.251 0.000 2.068 141 I HA -0.395 3.776 4.170 0.000 0.000 0.238 141 I C 2.216 178.431 176.117 0.163 0.000 1.046 141 I CA 1.267 62.667 61.300 0.165 0.000 1.306 141 I CB -0.780 37.279 38.000 0.099 0.000 1.023 141 I HN 0.190 nan 8.210 nan 0.000 0.399 142 L N 0.331 121.641 121.223 0.145 0.000 2.010 142 L HA -0.323 4.017 4.340 0.000 0.000 0.219 142 L C 2.573 179.518 176.870 0.125 0.000 1.077 142 L CA 2.245 57.156 54.840 0.118 0.000 0.773 142 L CB -1.308 40.819 42.059 0.114 0.000 0.892 142 L HN 0.345 nan 8.230 nan 0.000 0.436 143 H N -2.127 116.996 119.070 0.087 0.000 2.269 143 H HA -0.206 4.351 4.556 0.000 0.000 0.299 143 H C 2.262 177.546 175.328 -0.073 0.000 1.058 143 H CA 2.225 58.281 56.048 0.013 0.000 1.246 143 H CB -0.415 29.375 29.762 0.045 0.000 1.376 143 H HN 0.303 nan 8.280 nan 0.000 0.503 144 Y N 0.088 120.433 120.300 0.076 0.000 2.165 144 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 144 Y C 2.979 178.862 175.900 -0.028 0.000 1.155 144 Y CA 1.611 59.717 58.100 0.010 0.000 1.164 144 Y CB -0.244 38.234 38.460 0.030 0.000 0.978 144 Y HN 0.185 nan 8.280 nan 0.000 0.513 145 R N 0.878 121.456 120.500 0.129 0.000 2.117 145 R HA -0.171 4.170 4.340 0.000 0.000 0.243 145 R C 1.733 178.033 176.300 -0.000 0.000 1.143 145 R CA 1.417 57.552 56.100 0.059 0.000 0.968 145 R CB -0.480 29.854 30.300 0.057 0.000 0.863 145 R HN 0.230 nan 8.270 nan 0.000 0.444 146 A N -0.443 122.352 122.820 -0.042 0.000 2.310 146 A HA 0.290 4.611 4.320 0.000 0.000 0.230 146 A C 1.168 178.670 177.584 -0.137 0.000 1.294 146 A CA 0.455 52.442 52.037 -0.083 0.000 0.898 146 A CB -0.762 18.183 19.000 -0.091 0.000 0.917 146 A HN 0.617 nan 8.150 nan 0.000 0.491 147 G N -0.367 108.358 108.800 -0.126 0.000 2.168 147 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 147 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 147 G C -0.010 174.748 174.900 -0.237 0.000 0.997 147 G CA 0.457 45.476 45.100 -0.135 0.000 0.708 147 G HN 0.655 nan 8.290 nan 0.000 0.520 148 N N -0.313 118.126 118.700 -0.434 0.000 2.493 148 N HA 0.687 5.428 4.740 0.000 0.000 0.275 148 N C 0.626 175.768 175.510 -0.613 0.000 1.186 148 N CA 0.363 53.060 53.050 -0.589 0.000 0.978 148 N CB 1.597 39.482 38.487 -1.004 0.000 1.184 148 N HN 0.192 nan 8.380 nan 0.000 0.487 149 S N -0.621 114.884 115.700 -0.326 0.000 4.413 149 S HA 0.426 4.896 4.470 0.000 0.000 0.213 149 S C -0.620 173.960 174.600 -0.035 0.000 1.104 149 S CA -0.593 57.485 58.200 -0.204 0.000 1.790 149 S CB -0.028 63.112 63.200 -0.100 0.000 0.973 149 S HN 0.205 nan 8.310 nan 0.000 0.757 150 V N 3.388 123.290 119.914 -0.020 0.000 2.694 150 V HA 0.145 4.265 4.120 0.000 0.000 0.306 150 V C -0.225 175.864 176.094 -0.007 0.000 1.054 150 V CA -0.040 62.250 62.300 -0.016 0.000 1.161 150 V CB 0.525 32.300 31.823 -0.081 0.000 0.916 150 V HN 0.497 nan 8.190 nan 0.000 0.490 151 V N 2.671 122.589 119.914 0.006 0.000 2.406 151 V HA 0.298 4.418 4.120 0.000 0.000 0.272 151 V C 0.568 176.615 176.094 -0.078 0.000 1.043 151 V CA -0.421 61.879 62.300 -0.000 0.000 0.915 151 V CB 0.878 32.708 31.823 0.012 0.000 0.988 151 V HN 0.909 nan 8.190 nan 0.000 0.466 152 T N 3.914 118.415 114.554 -0.088 0.000 2.902 152 T HA 0.144 4.494 4.350 0.000 0.000 0.301 152 T C 0.642 175.299 174.700 -0.072 0.000 1.012 152 T CA 0.590 62.607 62.100 -0.139 0.000 1.151 152 T CB 0.588 69.369 68.868 -0.145 0.000 0.946 152 T HN 1.086 nan 8.240 nan 0.000 0.542 153 S N 2.911 118.553 115.700 -0.098 0.000 2.606 153 S HA 0.095 4.565 4.470 0.000 0.000 0.257 153 S C 1.355 176.018 174.600 0.106 0.000 1.327 153 S CA -0.411 57.781 58.200 -0.012 0.000 0.984 153 S CB 0.553 63.735 63.200 -0.030 0.000 0.941 153 S HN 0.835 nan 8.310 nan 0.000 0.576 154 Q N 0.759 120.627 119.800 0.114 0.000 2.212 154 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 154 Q C 2.178 178.283 176.000 0.175 0.000 0.950 154 Q CA 1.227 57.106 55.803 0.126 0.000 0.863 154 Q CB -0.330 28.457 28.738 0.081 0.000 0.944 154 Q HN 0.775 nan 8.270 nan 0.000 0.465 155 M N -0.602 119.143 119.600 0.242 0.000 2.082 155 M HA -0.259 4.221 4.480 0.000 0.000 0.258 155 M C 2.081 178.566 176.300 0.307 0.000 1.069 155 M CA 1.859 57.324 55.300 0.275 0.000 1.102 155 M CB -0.730 32.120 32.600 0.417 0.000 1.336 155 M HN 0.166 nan 8.290 nan 0.000 0.404 156 Y N 1.200 121.703 120.300 0.339 0.000 2.053 156 Y HA -0.271 4.279 4.550 0.000 0.000 0.277 156 Y C 2.425 178.408 175.900 0.139 0.000 1.159 156 Y CA 2.006 60.277 58.100 0.285 0.000 1.125 156 Y CB -0.607 37.990 38.460 0.229 0.000 0.969 156 Y HN 0.195 nan 8.280 nan 0.000 0.492 157 A N 0.120 123.047 122.820 0.178 0.000 2.194 157 A HA -0.206 4.114 4.320 0.000 0.000 0.220 157 A C 2.051 179.607 177.584 -0.046 0.000 1.162 157 A CA 1.880 53.936 52.037 0.031 0.000 0.674 157 A CB -0.628 18.447 19.000 0.125 0.000 0.789 157 A HN 0.641 nan 8.150 nan 0.000 0.470 158 K N -0.980 119.406 120.400 -0.023 0.000 2.314 158 K HA 0.146 4.466 4.320 0.000 0.000 0.198 158 K C 0.099 176.660 176.600 -0.065 0.000 1.045 158 K CA 0.104 56.375 56.287 -0.026 0.000 0.988 158 K CB -0.181 32.324 32.500 0.008 0.000 0.783 158 K HN 0.577 nan 8.250 nan 0.000 0.484 159 L N -0.247 120.908 121.223 -0.113 0.000 2.439 159 L HA 0.289 4.629 4.340 0.000 0.000 0.259 159 L C 0.586 177.371 176.870 -0.142 0.000 1.129 159 L CA -0.908 53.863 54.840 -0.115 0.000 0.803 159 L CB -0.246 41.748 42.059 -0.107 0.000 1.161 159 L HN -0.096 nan 8.230 nan 0.000 0.462 160 T N -2.438 112.059 114.554 -0.096 0.000 2.860 160 T HA 0.239 4.589 4.350 0.000 0.000 0.299 160 T C 1.032 175.665 174.700 -0.111 0.000 1.045 160 T CA -0.312 61.739 62.100 -0.082 0.000 1.071 160 T CB 0.701 69.545 68.868 -0.039 0.000 0.985 160 T HN 0.644 nan 8.240 nan 0.000 0.537 161 K N 0.560 120.908 120.400 -0.087 0.000 2.074 161 K HA -0.060 4.260 4.320 0.000 0.000 0.209 161 K C 2.635 179.180 176.600 -0.091 0.000 1.048 161 K CA 1.241 57.481 56.287 -0.078 0.000 0.926 161 K CB -0.233 32.241 32.500 -0.042 0.000 0.713 161 K HN 0.406 nan 8.250 nan 0.000 0.444 162 R N 1.092 121.520 120.500 -0.120 0.000 2.097 162 R HA -0.162 4.178 4.340 0.000 0.000 0.236 162 R C 2.112 178.262 176.300 -0.250 0.000 1.135 162 R CA 1.914 57.882 56.100 -0.220 0.000 0.934 162 R CB -0.540 29.546 30.300 -0.356 0.000 0.846 162 R HN 0.453 nan 8.270 nan 0.000 0.431 163 E N 0.264 120.332 120.200 -0.220 0.000 2.110 163 E HA -0.206 4.145 4.350 0.000 0.000 0.193 163 E C 2.213 178.775 176.600 -0.063 0.000 0.988 163 E CA 1.014 57.332 56.400 -0.136 0.000 0.804 163 E CB -0.053 29.607 29.700 -0.067 0.000 0.745 163 E HN 0.447 nan 8.360 nan 0.000 0.458 164 Q N 0.670 120.411 119.800 -0.098 0.000 2.020 164 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 164 Q C 2.282 178.356 176.000 0.123 0.000 0.982 164 Q CA 1.528 57.308 55.803 -0.039 0.000 0.838 164 Q CB -0.134 28.471 28.738 -0.222 0.000 0.899 164 Q HN 0.357 nan 8.270 nan 0.000 0.423 165 Q N 0.233 120.058 119.800 0.041 0.000 2.096 165 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 165 Q C 2.092 178.117 176.000 0.042 0.000 0.982 165 Q CA 1.276 57.106 55.803 0.046 0.000 0.850 165 Q CB -0.198 28.541 28.738 0.002 0.000 0.901 165 Q HN 0.445 nan 8.270 nan 0.000 0.422 166 I N -0.281 120.293 120.570 0.007 0.000 2.252 166 I HA -0.227 3.944 4.170 0.000 0.000 0.245 166 I C 2.179 178.344 176.117 0.080 0.000 1.102 166 I CA 0.534 61.843 61.300 0.016 0.000 1.385 166 I CB -0.139 37.844 38.000 -0.029 0.000 1.064 166 I HN 0.193 nan 8.210 nan 0.000 0.414 167 I N 1.214 121.862 120.570 0.130 0.000 2.163 167 I HA -0.255 3.916 4.170 0.000 0.000 0.240 167 I C 2.408 178.645 176.117 0.199 0.000 1.081 167 I CA 1.710 63.137 61.300 0.211 0.000 1.353 167 I CB -0.419 37.771 38.000 0.317 0.000 1.054 167 I HN 0.037 nan 8.210 nan 0.000 0.407 168 K N -0.137 120.385 120.400 0.204 0.000 2.127 168 K HA -0.206 4.115 4.320 0.000 0.000 0.208 168 K C 2.039 178.681 176.600 0.070 0.000 1.047 168 K CA 1.657 58.016 56.287 0.120 0.000 0.927 168 K CB -0.366 32.205 32.500 0.118 0.000 0.716 168 K HN 0.376 nan 8.250 nan 0.000 0.450 169 L N 0.615 121.879 121.223 0.068 0.000 2.109 169 L HA -0.116 4.224 4.340 0.000 0.000 0.207 169 L C 2.438 179.339 176.870 0.051 0.000 1.086 169 L CA 0.593 55.458 54.840 0.041 0.000 0.760 169 L CB -0.402 41.672 42.059 0.024 0.000 0.910 169 L HN 0.236 nan 8.230 nan 0.000 0.437 170 L N 0.350 121.621 121.223 0.079 0.000 2.042 170 L HA -0.134 4.206 4.340 0.000 0.000 0.210 170 L C 1.945 178.864 176.870 0.082 0.000 1.076 170 L CA 1.591 56.487 54.840 0.094 0.000 0.749 170 L CB -0.563 41.582 42.059 0.142 0.000 0.893 170 L HN 0.338 nan 8.230 nan 0.000 0.432 171 G N -2.108 106.743 108.800 0.084 0.000 3.332 171 G HA2 0.012 3.972 3.960 0.000 0.000 0.242 171 G HA3 0.012 3.972 3.960 0.000 0.000 0.242 171 G C 0.944 175.850 174.900 0.011 0.000 1.276 171 G CA 0.329 45.458 45.100 0.048 0.000 0.988 171 G HN 0.381 nan 8.290 nan 0.000 0.517 172 S N -1.159 114.552 115.700 0.018 0.000 2.687 172 S HA 0.374 4.844 4.470 0.000 0.000 0.247 172 S C 1.544 176.150 174.600 0.011 0.000 1.050 172 S CA 0.424 58.627 58.200 0.006 0.000 1.063 172 S CB 0.851 64.053 63.200 0.004 0.000 1.039 172 S HN 1.117 nan 8.310 nan 0.000 0.580 173 G N 1.944 110.757 108.800 0.022 0.000 2.131 173 G HA2 -0.118 3.842 3.960 0.000 0.000 0.223 173 G HA3 -0.118 3.842 3.960 0.000 0.000 0.223 173 G C 0.187 175.103 174.900 0.026 0.000 0.990 173 G CA -0.091 45.024 45.100 0.025 0.000 0.671 173 G HN 0.831 nan 8.290 nan 0.000 0.521 174 A N -0.088 122.747 122.820 0.026 0.000 2.406 174 A HA 0.766 5.086 4.320 0.000 0.000 0.243 174 A C 1.122 178.723 177.584 0.028 0.000 1.082 174 A CA 1.133 53.181 52.037 0.020 0.000 0.786 174 A CB 0.603 19.610 19.000 0.012 0.000 1.029 174 A HN 1.763 nan 8.150 nan 0.000 0.495 175 S N -0.178 115.535 115.700 0.021 0.000 2.634 175 S HA 0.098 4.568 4.470 0.000 0.000 0.261 175 S C 1.299 175.916 174.600 0.029 0.000 1.271 175 S CA -0.180 58.036 58.200 0.026 0.000 0.985 175 S CB 0.319 63.530 63.200 0.018 0.000 0.968 175 S HN 0.717 nan 8.310 nan 0.000 0.568 176 N N 0.842 119.563 118.700 0.035 0.000 2.025 176 N HA -0.056 4.684 4.740 0.000 0.000 0.194 176 N C 1.506 177.025 175.510 0.016 0.000 1.044 176 N CA 1.832 54.902 53.050 0.033 0.000 0.851 176 N CB -0.662 37.848 38.487 0.039 0.000 1.036 176 N HN 0.571 nan 8.380 nan 0.000 0.422 177 I N 1.434 122.010 120.570 0.011 0.000 2.315 177 I HA -0.151 4.019 4.170 0.000 0.000 0.248 177 I C 1.946 178.054 176.117 -0.014 0.000 1.117 177 I CA 0.972 62.272 61.300 0.000 0.000 1.404 177 I CB -0.379 37.623 38.000 0.003 0.000 1.071 177 I HN 0.207 nan 8.210 nan 0.000 0.419 178 E N 0.301 120.494 120.200 -0.012 0.000 2.160 178 E HA -0.213 4.137 4.350 0.000 0.000 0.195 178 E C 2.330 178.903 176.600 -0.046 0.000 0.991 178 E CA 1.220 57.604 56.400 -0.027 0.000 0.810 178 E CB -0.147 29.544 29.700 -0.015 0.000 0.742 178 E HN 0.505 nan 8.360 nan 0.000 0.466 179 I N 0.697 121.250 120.570 -0.029 0.000 2.277 179 I HA -0.178 3.992 4.170 0.000 0.000 0.243 179 I C 2.488 178.570 176.117 -0.058 0.000 1.094 179 I CA 0.641 61.919 61.300 -0.036 0.000 1.393 179 I CB -0.170 37.828 38.000 -0.004 0.000 1.078 179 I HN 0.045 nan 8.210 nan 0.000 0.417 180 A N 0.234 123.032 122.820 -0.036 0.000 1.986 180 A HA -0.278 4.042 4.320 0.000 0.000 0.220 180 A C 1.840 179.371 177.584 -0.087 0.000 1.171 180 A CA 2.304 54.320 52.037 -0.035 0.000 0.640 180 A CB -0.574 18.422 19.000 -0.007 0.000 0.811 180 A HN 0.360 nan 8.150 nan 0.000 0.451 181 D N -1.030 119.301 120.400 -0.114 0.000 2.249 181 D HA 0.010 4.650 4.640 0.000 0.000 0.205 181 D C 1.916 177.983 176.300 -0.389 0.000 0.962 181 D CA 0.879 54.772 54.000 -0.178 0.000 0.860 181 D CB -0.075 40.661 40.800 -0.106 0.000 0.955 181 D HN 0.450 nan 8.370 nan 0.000 0.505 182 K N -0.183 120.015 120.400 -0.336 0.000 2.228 182 K HA 0.134 4.454 4.320 0.000 0.000 0.202 182 K C 1.426 177.652 176.600 -0.623 0.000 1.051 182 K CA 0.405 56.429 56.287 -0.440 0.000 0.960 182 K CB 0.323 32.697 32.500 -0.211 0.000 0.743 182 K HN 0.148 nan 8.250 nan 0.000 0.458 183 L N 0.217 121.203 121.223 -0.395 0.000 2.628 183 L HA 0.192 4.533 4.340 0.000 0.000 0.229 183 L C -0.551 176.324 176.870 0.009 0.000 1.137 183 L CA -0.319 54.422 54.840 -0.166 0.000 0.909 183 L CB -0.082 41.951 42.059 -0.045 0.000 1.137 183 L HN 0.082 nan 8.230 nan 0.000 0.470 184 F N -0.814 119.140 119.950 0.008 0.000 2.866 184 F HA -0.228 4.299 4.527 0.000 0.000 0.254 184 F C -0.139 175.668 175.800 0.011 0.000 1.009 184 F CA -0.095 57.910 58.000 0.009 0.000 0.907 184 F CB -2.067 36.937 39.000 0.007 0.000 0.859 184 F HN -0.143 nan 8.300 nan 0.000 0.842 185 V N -0.838 119.137 119.914 0.101 0.000 3.130 185 V HA 0.599 4.720 4.120 0.000 0.000 0.310 185 V C 0.211 176.337 176.094 0.054 0.000 1.158 185 V CA -0.864 61.485 62.300 0.082 0.000 1.029 185 V CB 2.111 33.975 31.823 0.069 0.000 1.057 185 V HN 0.376 nan 8.190 nan 0.000 0.436 186 S N 0.731 116.461 115.700 0.050 0.000 2.560 186 S HA 0.008 4.478 4.470 0.000 0.000 0.284 186 S C 1.141 175.757 174.600 0.027 0.000 1.327 186 S CA 0.471 58.692 58.200 0.034 0.000 1.055 186 S CB 0.589 63.804 63.200 0.026 0.000 0.868 186 S HN 0.919 nan 8.310 nan 0.000 0.506 187 E N 3.175 123.385 120.200 0.018 0.000 2.153 187 E HA -0.194 4.156 4.350 0.000 0.000 0.194 187 E C 0.806 177.414 176.600 0.012 0.000 0.988 187 E CA 1.200 57.608 56.400 0.014 0.000 0.811 187 E CB -0.151 29.556 29.700 0.011 0.000 0.746 187 E HN 0.747 nan 8.360 nan 0.000 0.466 188 N N -0.282 118.422 118.700 0.006 0.000 2.467 188 N HA -0.026 4.714 4.740 0.000 0.000 0.184 188 N C 1.259 176.761 175.510 -0.013 0.000 1.106 188 N CA 0.741 53.787 53.050 -0.007 0.000 0.892 188 N CB 0.027 38.505 38.487 -0.015 0.000 0.969 188 N HN 0.105 nan 8.380 nan 0.000 0.454 189 T N -0.241 114.319 114.554 0.010 0.000 2.770 189 T HA -0.061 4.290 4.350 0.000 0.000 0.258 189 T C 2.066 176.813 174.700 0.078 0.000 1.039 189 T CA 0.869 62.985 62.100 0.026 0.000 1.143 189 T CB -0.479 68.428 68.868 0.065 0.000 0.866 189 T HN 0.075 nan 8.240 nan 0.000 0.428 190 V N 1.647 121.613 119.914 0.087 0.000 2.332 190 V HA -0.186 3.935 4.120 0.000 0.000 0.248 190 V C 2.382 178.502 176.094 0.044 0.000 1.055 190 V CA 2.210 64.565 62.300 0.092 0.000 1.038 190 V CB -0.552 31.299 31.823 0.047 0.000 0.651 190 V HN 0.403 nan 8.190 nan 0.000 0.450 191 K N -0.678 119.727 120.400 0.009 0.000 2.152 191 K HA -0.170 4.150 4.320 0.000 0.000 0.206 191 K C 1.990 178.547 176.600 -0.072 0.000 1.048 191 K CA 2.153 58.425 56.287 -0.025 0.000 0.933 191 K CB -0.289 32.202 32.500 -0.015 0.000 0.721 191 K HN 0.648 nan 8.250 nan 0.000 0.447 192 T N -0.271 114.237 114.554 -0.077 0.000 3.014 192 T HA -0.029 4.322 4.350 0.000 0.000 0.263 192 T C 1.408 176.013 174.700 -0.159 0.000 1.078 192 T CA 0.571 62.589 62.100 -0.138 0.000 1.135 192 T CB -0.158 68.602 68.868 -0.179 0.000 0.895 192 T HN 0.298 nan 8.240 nan 0.000 0.480 193 H N 1.105 120.121 119.070 -0.090 0.000 2.326 193 H HA 0.139 4.695 4.556 0.000 0.000 0.301 193 H C 2.365 177.577 175.328 -0.193 0.000 1.081 193 H CA 0.946 56.934 56.048 -0.101 0.000 1.334 193 H CB -0.423 29.296 29.762 -0.071 0.000 1.385 193 H HN 0.266 nan 8.280 nan 0.000 0.504 194 L N 0.017 121.153 121.223 -0.144 0.000 2.021 194 L HA -0.290 4.050 4.340 0.000 0.000 0.215 194 L C 2.647 178.903 176.870 -1.022 0.000 1.074 194 L CA 1.884 56.411 54.840 -0.522 0.000 0.760 194 L CB -0.641 41.115 42.059 -0.504 0.000 0.889 194 L HN 0.364 nan 8.230 nan 0.000 0.433 195 H N 0.118 118.731 119.070 -0.762 0.000 2.387 195 H HA -0.160 4.396 4.556 0.000 0.000 0.299 195 H C 2.053 177.191 175.328 -0.316 0.000 1.099 195 H CA 2.033 57.743 56.048 -0.563 0.000 1.315 195 H CB 0.120 29.717 29.762 -0.276 0.000 1.380 195 H HN 0.265 nan 8.280 nan 0.000 0.513 196 N N -0.288 118.299 118.700 -0.188 0.000 2.270 196 N HA -0.100 4.640 4.740 0.000 0.000 0.181 196 N C 1.960 177.374 175.510 -0.161 0.000 1.016 196 N CA 1.160 54.129 53.050 -0.134 0.000 0.870 196 N CB -0.194 38.269 38.487 -0.041 0.000 0.979 196 N HN 0.240 nan 8.380 nan 0.000 0.431 197 V N 0.667 120.474 119.914 -0.179 0.000 2.323 197 V HA -0.138 3.982 4.120 0.000 0.000 0.244 197 V C 1.729 177.798 176.094 -0.043 0.000 1.041 197 V CA 1.088 63.321 62.300 -0.112 0.000 1.025 197 V CB -0.675 31.108 31.823 -0.067 0.000 0.656 197 V HN 0.104 nan 8.190 nan 0.000 0.451 198 F N 0.836 120.662 119.950 -0.206 0.000 2.236 198 F HA -0.166 4.361 4.527 0.000 0.000 0.302 198 F C 2.275 177.921 175.800 -0.258 0.000 1.073 198 F CA 1.190 59.049 58.000 -0.234 0.000 1.336 198 F CB -0.977 37.904 39.000 -0.198 0.000 1.040 198 F HN 0.186 nan 8.300 nan 0.000 0.507 199 K N 0.437 120.782 120.400 -0.092 0.000 2.021 199 K HA -0.119 4.201 4.320 0.000 0.000 0.205 199 K C 2.083 178.612 176.600 -0.118 0.000 1.047 199 K CA 1.006 57.213 56.287 -0.133 0.000 0.943 199 K CB 0.050 32.444 32.500 -0.178 0.000 0.725 199 K HN 0.133 nan 8.250 nan 0.000 0.439 200 K N 0.589 120.915 120.400 -0.123 0.000 2.002 200 K HA -0.119 4.201 4.320 0.000 0.000 0.209 200 K C 2.121 178.614 176.600 -0.178 0.000 1.048 200 K CA 1.450 57.663 56.287 -0.123 0.000 0.930 200 K CB -0.203 32.230 32.500 -0.111 0.000 0.714 200 K HN 0.098 nan 8.250 nan 0.000 0.438 201 I N 0.769 121.162 120.570 -0.296 0.000 2.286 201 I HA -0.265 3.905 4.170 0.000 0.000 0.248 201 I C 0.012 175.910 176.117 -0.365 0.000 1.115 201 I CA 1.079 62.049 61.300 -0.550 0.000 1.392 201 I CB -0.189 37.279 38.000 -0.885 0.000 1.065 201 I HN 0.395 nan 8.210 nan 0.000 0.418 202 N N -0.720 117.842 118.700 -0.229 0.000 2.990 202 N HA -0.111 4.629 4.740 0.000 0.000 0.247 202 N C -0.217 175.195 175.510 -0.164 0.000 1.096 202 N CA 0.444 53.401 53.050 -0.155 0.000 0.797 202 N CB -0.748 37.677 38.487 -0.103 0.000 1.114 202 N HN 0.372 nan 8.380 nan 0.000 0.549 203 A N 0.582 123.271 122.820 -0.219 0.000 2.354 203 A HA 0.285 4.605 4.320 0.000 0.000 0.281 203 A C 1.336 178.753 177.584 -0.277 0.000 1.174 203 A CA -0.251 51.611 52.037 -0.293 0.000 0.828 203 A CB 0.488 19.178 19.000 -0.517 0.000 1.099 203 A HN 0.197 nan 8.150 nan 0.000 0.516 204 K N 1.451 121.727 120.400 -0.207 0.000 2.209 204 K HA -0.115 4.205 4.320 0.000 0.000 0.204 204 K C 0.310 176.801 176.600 -0.182 0.000 1.048 204 K CA 1.507 57.695 56.287 -0.165 0.000 0.940 204 K CB -0.239 32.176 32.500 -0.141 0.000 0.729 204 K HN 0.956 nan 8.250 nan 0.000 0.451 205 N N -1.660 116.845 118.700 -0.324 0.000 3.449 205 N HA 0.071 4.811 4.740 0.000 0.000 0.312 205 N C 0.339 175.435 175.510 -0.690 0.000 1.582 205 N CA -0.797 52.042 53.050 -0.352 0.000 0.850 205 N CB 0.588 38.995 38.487 -0.133 0.000 1.822 205 N HN -0.265 nan 8.380 nan 0.000 0.577 206 R N -1.049 119.236 120.500 -0.358 0.000 2.073 206 R HA 0.141 4.481 4.340 0.000 0.000 0.229 206 R C 1.689 177.905 176.300 -0.141 0.000 1.120 206 R CA 0.859 56.820 56.100 -0.231 0.000 0.967 206 R CB -0.496 29.854 30.300 0.083 0.000 0.862 206 R HN 0.517 nan 8.270 nan 0.000 0.436 207 L N 1.429 122.603 121.223 -0.081 0.000 1.989 207 L HA -0.238 4.102 4.340 0.000 0.000 0.211 207 L C 2.209 179.062 176.870 -0.028 0.000 1.071 207 L CA 1.875 56.701 54.840 -0.023 0.000 0.749 207 L CB -0.490 41.572 42.059 0.006 0.000 0.890 207 L HN 0.266 nan 8.230 nan 0.000 0.431 208 Q N -0.858 118.898 119.800 -0.074 0.000 2.077 208 Q HA -0.273 4.068 4.340 0.000 0.000 0.206 208 Q C 2.233 178.217 176.000 -0.026 0.000 0.989 208 Q CA 1.943 57.721 55.803 -0.042 0.000 0.853 208 Q CB -0.428 28.255 28.738 -0.092 0.000 0.907 208 Q HN 0.730 nan 8.270 nan 0.000 0.418 209 A N 1.395 124.107 122.820 -0.179 0.000 1.873 209 A HA -0.230 4.090 4.320 0.000 0.000 0.218 209 A C 2.105 179.774 177.584 0.141 0.000 1.193 209 A CA 1.946 53.929 52.037 -0.091 0.000 0.629 209 A CB -0.962 17.883 19.000 -0.259 0.000 0.826 209 A HN 0.512 nan 8.150 nan 0.000 0.447 210 L N -1.968 119.306 121.223 0.086 0.000 2.217 210 L HA 0.071 4.411 4.340 0.000 0.000 0.211 210 L C 2.084 179.001 176.870 0.079 0.000 1.107 210 L CA 1.375 56.280 54.840 0.108 0.000 0.783 210 L CB -0.314 41.788 42.059 0.071 0.000 0.919 210 L HN 0.323 nan 8.230 nan 0.000 0.442 211 I N -1.161 119.445 120.570 0.061 0.000 2.493 211 I HA -0.202 3.968 4.170 0.000 0.000 0.254 211 I C 2.244 178.400 176.117 0.065 0.000 1.160 211 I CA 1.302 62.606 61.300 0.006 0.000 1.445 211 I CB -0.276 37.729 38.000 0.008 0.000 1.086 211 I HN 0.527 nan 8.210 nan 0.000 0.433 212 W N 1.815 123.094 121.300 -0.034 0.000 2.380 212 W HA -0.197 4.463 4.660 0.000 0.000 0.317 212 W C 2.684 179.195 176.519 -0.015 0.000 1.196 212 W CA 2.080 59.416 57.345 -0.015 0.000 1.307 212 W CB -0.316 29.143 29.460 -0.001 0.000 1.157 212 W HN 0.063 nan 8.180 nan 0.000 0.483 213 A N 0.505 123.491 122.820 0.277 0.000 1.948 213 A HA -0.291 4.029 4.320 0.000 0.000 0.220 213 A C 1.882 179.390 177.584 -0.126 0.000 1.177 213 A CA 2.376 54.461 52.037 0.080 0.000 0.636 213 A CB -0.869 18.257 19.000 0.211 0.000 0.815 213 A HN 0.408 nan 8.150 nan 0.000 0.449 214 K N -1.119 119.229 120.400 -0.087 0.000 2.103 214 K HA -0.141 4.179 4.320 0.000 0.000 0.207 214 K C 1.630 178.130 176.600 -0.167 0.000 1.048 214 K CA 1.609 57.827 56.287 -0.115 0.000 0.930 214 K CB -0.124 32.313 32.500 -0.106 0.000 0.716 214 K HN 0.490 nan 8.250 nan 0.000 0.444 215 N N -0.381 118.181 118.700 -0.231 0.000 2.236 215 N HA 0.052 4.792 4.740 0.000 0.000 0.196 215 N C 0.354 175.640 175.510 -0.375 0.000 1.114 215 N CA 0.285 53.189 53.050 -0.243 0.000 0.859 215 N CB 0.542 38.911 38.487 -0.196 0.000 0.982 215 N HN 0.095 nan 8.380 nan 0.000 0.493 216 N N -0.563 117.797 118.700 -0.567 0.000 2.129 216 N HA 0.118 4.858 4.740 0.000 0.000 0.222 216 N C -0.336 174.812 175.510 -0.602 0.000 1.303 216 N CA 0.094 52.696 53.050 -0.747 0.000 0.897 216 N CB 1.222 38.758 38.487 -1.584 0.000 1.093 216 N HN 0.097 nan 8.380 nan 0.000 0.501 217 I N 0.733 121.017 120.570 -0.476 0.000 3.966 217 I HA 0.345 4.515 4.170 0.000 0.000 0.324 217 I C 0.588 176.498 176.117 -0.345 0.000 1.517 217 I CA -0.550 60.470 61.300 -0.466 0.000 1.117 217 I CB -0.088 37.682 38.000 -0.383 0.000 1.190 217 I HN -0.138 nan 8.210 nan 0.000 0.466 218 G N 0.872 109.524 108.800 -0.247 0.000 2.594 218 G HA2 0.343 4.303 3.960 0.000 0.000 0.243 218 G HA3 0.343 4.303 3.960 0.000 0.000 0.243 218 G C -0.133 174.657 174.900 -0.183 0.000 1.229 218 G CA -0.150 44.846 45.100 -0.174 0.000 0.843 218 G HN 0.194 nan 8.290 nan 0.000 0.578 219 I N 0.000 120.488 120.570 -0.137 0.000 2.984 219 I HA 0.000 4.170 4.170 0.000 0.000 0.288 219 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 219 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494