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_C 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 KNN 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 0.000 176.593 176.600 -0.011 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 5 N N 0.913 119.606 118.700 -0.012 0.000 2.467 5 N HA 0.055 4.799 4.740 0.008 0.000 0.184 5 N C -0.055 175.448 175.510 -0.013 0.000 1.106 5 N CA 0.590 53.633 53.050 -0.011 0.000 0.892 5 N CB 0.312 38.792 38.487 -0.011 0.000 0.969 5 N HN 0.208 nan 8.380 nan 0.000 0.454 6 K N 0.215 120.607 120.400 -0.014 0.000 2.087 6 K HA 0.231 4.555 4.320 0.008 0.000 0.255 6 K C -0.458 176.133 176.600 -0.014 0.000 0.988 6 K CA -0.798 55.480 56.287 -0.016 0.000 0.915 6 K CB 1.363 33.852 32.500 -0.018 0.000 1.043 6 K HN -0.135 nan 8.250 nan 0.000 0.457 7 L N 2.693 123.906 121.223 -0.015 0.000 2.410 7 L HA 0.071 4.416 4.340 0.008 0.000 0.273 7 L C -0.171 176.692 176.870 -0.012 0.000 1.152 7 L CA 0.212 55.045 54.840 -0.012 0.000 0.855 7 L CB 0.274 42.325 42.059 -0.013 0.000 1.129 7 L HN 0.497 nan 8.230 nan 0.000 0.463 8 N N 4.601 123.297 118.700 -0.007 0.000 2.402 8 N HA 0.114 4.858 4.740 0.008 0.000 0.259 8 N C -1.360 174.151 175.510 0.002 0.000 1.167 8 N CA -0.051 52.996 53.050 -0.004 0.000 0.949 8 N CB 0.375 38.862 38.487 -0.000 0.000 1.212 8 N HN 0.386 nan 8.380 nan 0.000 0.493 9 V N 3.867 123.778 119.914 -0.005 0.000 2.417 9 V HA 0.380 4.505 4.120 0.008 0.000 0.291 9 V C 0.204 176.295 176.094 -0.005 0.000 1.024 9 V CA -0.889 61.409 62.300 -0.003 0.000 0.861 9 V CB 1.538 33.350 31.823 -0.019 0.000 0.985 9 V HN 0.522 nan 8.190 nan 0.000 0.436 10 R N 4.753 125.259 120.500 0.010 0.000 2.310 10 R HA 0.570 4.915 4.340 0.008 0.000 0.324 10 R C -0.619 175.661 176.300 -0.033 0.000 0.955 10 R CA -0.381 55.716 56.100 -0.005 0.000 0.830 10 R CB 1.202 31.523 30.300 0.036 0.000 1.154 10 R HN 0.793 nan 8.270 nan 0.000 0.458 11 M N 5.440 124.998 119.600 -0.071 0.000 2.144 11 M HA 0.324 4.808 4.480 0.008 0.000 0.356 11 M C -1.170 175.022 176.300 -0.180 0.000 1.217 11 M CA -0.744 54.494 55.300 -0.103 0.000 1.087 11 M CB 0.652 33.198 32.600 -0.091 0.000 1.609 11 M HN 0.474 nan 8.290 nan 0.000 0.467 12 L N 4.952 126.015 121.223 -0.266 0.000 2.334 12 L HA 0.465 4.809 4.340 0.008 0.000 0.286 12 L C -0.148 176.436 176.870 -0.477 0.000 1.108 12 L CA 0.482 54.984 54.840 -0.564 0.000 0.875 12 L CB -0.116 41.373 42.059 -0.951 0.000 1.246 12 L HN 0.844 nan 8.230 nan 0.000 0.439 13 S N 1.115 116.633 115.700 -0.304 0.000 2.672 13 S HA 0.579 5.054 4.470 0.008 0.000 0.271 13 S C -1.581 172.972 174.600 -0.078 0.000 1.171 13 S CA -0.807 57.322 58.200 -0.119 0.000 0.817 13 S CB 1.071 64.234 63.200 -0.061 0.000 1.150 13 S HN 0.619 nan 8.310 nan 0.000 0.478 14 D N 0.830 121.224 120.400 -0.010 0.000 2.354 14 D HA 0.398 5.042 4.640 0.008 0.000 0.247 14 D C 0.526 176.812 176.300 -0.023 0.000 1.138 14 D CA -0.452 53.544 54.000 -0.006 0.000 0.958 14 D CB 0.535 41.348 40.800 0.022 0.000 1.144 14 D HN 0.546 nan 8.370 nan 0.000 0.458 15 V N -1.497 118.403 119.914 -0.023 0.000 2.539 15 V HA 0.780 4.905 4.120 0.008 0.000 0.292 15 V C -0.037 176.048 176.094 -0.015 0.000 1.045 15 V CA -0.367 61.917 62.300 -0.026 0.000 0.945 15 V CB -0.009 31.795 31.823 -0.032 0.000 0.993 15 V HN 1.294 nan 8.190 nan 0.000 0.464 16 C N 4.180 123.471 119.300 -0.016 0.000 2.948 16 C HA 0.327 4.792 4.460 0.008 0.000 0.328 16 C C 1.001 175.984 174.990 -0.012 0.000 1.289 16 C CA -0.315 58.697 59.018 -0.010 0.000 1.200 16 C CB 0.535 28.273 27.740 -0.003 0.000 1.341 16 C HN 0.984 nan 8.230 nan 0.000 0.462 17 M N 0.750 120.345 119.600 -0.009 0.000 2.270 17 M HA -0.288 4.197 4.480 0.008 0.000 0.254 17 M C 2.053 178.345 176.300 -0.013 0.000 1.072 17 M CA 2.709 58.003 55.300 -0.010 0.000 1.077 17 M CB -1.293 31.304 32.600 -0.006 0.000 1.288 17 M HN 1.004 nan 8.290 nan 0.000 0.424 18 Q N -0.595 119.199 119.800 -0.010 0.000 2.050 18 Q HA -0.100 4.244 4.340 0.008 0.000 0.202 18 Q C 2.149 178.137 176.000 -0.019 0.000 0.980 18 Q CA 2.232 58.028 55.803 -0.011 0.000 0.840 18 Q CB -0.349 28.387 28.738 -0.004 0.000 0.898 18 Q HN 0.480 nan 8.270 nan 0.000 0.424 19 S N 0.370 116.058 115.700 -0.020 0.000 2.348 19 S HA -0.138 4.336 4.470 0.008 0.000 0.221 19 S C 1.800 176.379 174.600 -0.036 0.000 1.033 19 S CA 1.184 59.367 58.200 -0.030 0.000 1.010 19 S CB -0.219 62.962 63.200 -0.031 0.000 0.891 19 S HN 0.294 nan 8.310 nan 0.000 0.442 20 R N 0.262 120.744 120.500 -0.031 0.000 2.152 20 R HA 0.004 4.349 4.340 0.008 0.000 0.232 20 R C 2.157 178.438 176.300 -0.033 0.000 1.117 20 R CA 0.759 56.840 56.100 -0.032 0.000 0.981 20 R CB -0.425 29.859 30.300 -0.027 0.000 0.870 20 R HN 0.252 nan 8.270 nan 0.000 0.451 21 L N 0.656 121.861 121.223 -0.030 0.000 2.109 21 L HA -0.099 4.246 4.340 0.008 0.000 0.207 21 L C 1.972 178.818 176.870 -0.040 0.000 1.086 21 L CA 1.317 56.139 54.840 -0.031 0.000 0.760 21 L CB -0.454 41.590 42.059 -0.025 0.000 0.910 21 L HN 0.093 nan 8.230 nan 0.000 0.437 22 L N -0.041 121.155 121.223 -0.045 0.000 2.027 22 L HA -0.205 4.140 4.340 0.008 0.000 0.206 22 L C 2.569 179.399 176.870 -0.066 0.000 1.074 22 L CA 2.063 56.867 54.840 -0.060 0.000 0.745 22 L CB -0.958 41.065 42.059 -0.061 0.000 0.898 22 L HN 0.384 nan 8.230 nan 0.000 0.433 23 K N -0.073 120.293 120.400 -0.058 0.000 2.044 23 K HA -0.275 4.049 4.320 0.008 0.000 0.210 23 K C 1.895 178.462 176.600 -0.055 0.000 1.049 23 K CA 2.166 58.419 56.287 -0.057 0.000 0.927 23 K CB -0.194 32.276 32.500 -0.050 0.000 0.713 23 K HN 0.717 nan 8.250 nan 0.000 0.443 24 E N -0.315 119.857 120.200 -0.048 0.000 2.230 24 E HA -0.035 4.319 4.350 0.008 0.000 0.192 24 E C 1.851 178.422 176.600 -0.049 0.000 0.987 24 E CA 0.757 57.131 56.400 -0.044 0.000 0.841 24 E CB -0.201 29.477 29.700 -0.036 0.000 0.783 24 E HN 0.334 nan 8.360 nan 0.000 0.481 25 A N 1.638 124.425 122.820 -0.055 0.000 1.940 25 A HA -0.120 4.205 4.320 0.008 0.000 0.219 25 A C 2.238 179.777 177.584 -0.076 0.000 1.176 25 A CA 1.330 53.330 52.037 -0.062 0.000 0.631 25 A CB -0.671 18.288 19.000 -0.067 0.000 0.814 25 A HN 0.306 nan 8.150 nan 0.000 0.446 26 L N -1.160 120.012 121.223 -0.085 0.000 2.068 26 L HA -0.129 4.216 4.340 0.008 0.000 0.204 26 L C 2.566 179.391 176.870 -0.076 0.000 1.076 26 L CA 1.380 56.162 54.840 -0.096 0.000 0.753 26 L CB -0.546 41.448 42.059 -0.108 0.000 0.910 26 L HN 0.426 nan 8.230 nan 0.000 0.439 27 E N -0.391 119.772 120.200 -0.062 0.000 2.153 27 E HA -0.184 4.170 4.350 0.008 0.000 0.194 27 E C 2.311 178.883 176.600 -0.046 0.000 0.988 27 E CA 1.178 57.548 56.400 -0.050 0.000 0.811 27 E CB -0.004 29.671 29.700 -0.043 0.000 0.746 27 E HN 0.312 nan 8.360 nan 0.000 0.466 28 S N 0.596 116.268 115.700 -0.047 0.000 2.359 28 S HA -0.158 4.316 4.470 0.008 0.000 0.224 28 S C 1.700 176.274 174.600 -0.044 0.000 1.035 28 S CA 1.451 59.626 58.200 -0.042 0.000 1.018 28 S CB 0.013 63.187 63.200 -0.042 0.000 0.876 28 S HN 0.060 nan 8.310 nan 0.000 0.448 29 K N -0.289 120.079 120.400 -0.054 0.000 2.358 29 K HA 0.398 4.722 4.320 0.008 0.000 0.200 29 K C -0.468 176.098 176.600 -0.058 0.000 1.030 29 K CA 0.102 56.356 56.287 -0.055 0.000 1.097 29 K CB 0.542 33.004 32.500 -0.064 0.000 0.862 29 K HN 0.218 nan 8.250 nan 0.000 0.534 30 L N 0.033 121.221 121.223 -0.059 0.000 2.393 30 L HA 0.451 4.796 4.340 0.008 0.000 0.260 30 L C -2.421 174.422 176.870 -0.045 0.000 1.002 30 L CA -2.302 52.505 54.840 -0.056 0.000 0.818 30 L CB 1.880 43.896 42.059 -0.072 0.000 1.369 30 L HN -0.270 nan 8.230 nan 0.000 0.412 31 P HA 0.177 nan 4.420 nan 0.000 0.228 31 P C -1.251 176.032 177.300 -0.029 0.000 1.748 31 P CA -0.049 63.033 63.100 -0.029 0.000 0.909 31 P CB -0.440 31.246 31.700 -0.024 0.000 1.882 32 L N -3.046 118.157 121.223 -0.034 0.000 2.350 32 L HA 0.984 5.328 4.340 0.008 0.000 0.260 32 L C -0.719 176.131 176.870 -0.032 0.000 1.015 32 L CA -1.450 53.371 54.840 -0.032 0.000 0.821 32 L CB 1.594 43.630 42.059 -0.038 0.000 1.370 32 L HN -0.181 nan 8.230 nan 0.000 0.416 33 A N 2.839 125.643 122.820 -0.027 0.000 2.536 33 A HA 0.664 4.989 4.320 0.008 0.000 0.329 33 A C -0.855 176.712 177.584 -0.027 0.000 1.321 33 A CA -0.275 51.746 52.037 -0.027 0.000 0.804 33 A CB 0.195 19.182 19.000 -0.021 0.000 1.126 33 A HN 0.859 nan 8.150 nan 0.000 0.480 34 L N 1.440 122.642 121.223 -0.034 0.000 2.292 34 L HA 0.640 4.985 4.340 0.008 0.000 0.284 34 L C -0.300 176.548 176.870 -0.038 0.000 1.065 34 L CA -0.252 54.566 54.840 -0.038 0.000 0.806 34 L CB 1.128 43.157 42.059 -0.049 0.000 1.175 34 L HN 0.599 nan 8.230 nan 0.000 0.431 35 E N 4.046 124.223 120.200 -0.038 0.000 2.212 35 E HA 0.528 4.882 4.350 0.008 0.000 0.268 35 E C -1.117 175.447 176.600 -0.059 0.000 0.902 35 E CA -0.312 56.062 56.400 -0.044 0.000 0.779 35 E CB 1.996 31.674 29.700 -0.036 0.000 1.172 35 E HN 0.449 nan 8.360 nan 0.000 0.409 36 I N 2.079 122.608 120.570 -0.067 0.000 2.321 36 I HA 0.330 4.505 4.170 0.008 0.000 0.291 36 I C -0.309 175.744 176.117 -0.106 0.000 0.998 36 I CA -0.200 61.048 61.300 -0.087 0.000 1.227 36 I CB 1.678 39.634 38.000 -0.075 0.000 1.368 36 I HN 0.217 nan 8.210 nan 0.000 0.466 37 T N 7.265 121.730 114.554 -0.148 0.000 2.841 37 T HA 0.395 4.750 4.350 0.008 0.000 0.285 37 T C -2.593 171.972 174.700 -0.226 0.000 0.991 37 T CA -1.381 60.612 62.100 -0.179 0.000 0.966 37 T CB 1.880 70.621 68.868 -0.211 0.000 0.962 37 T HN 0.200 nan 8.240 nan 0.000 0.438 38 P HA 0.256 nan 4.420 nan 0.000 0.271 38 P C 0.425 177.663 177.300 -0.103 0.000 1.218 38 P CA -0.493 62.536 63.100 -0.118 0.000 0.780 38 P CB 0.471 32.151 31.700 -0.033 0.000 0.901 39 F N 1.008 120.956 119.950 -0.002 0.000 2.120 39 F HA -0.229 4.302 4.527 0.007 0.000 0.300 39 F C 2.576 178.411 175.800 0.059 0.000 1.095 39 F CA 2.473 60.491 58.000 0.029 0.000 1.249 39 F CB -1.260 37.769 39.000 0.049 0.000 0.995 39 F HN 0.303 nan 8.300 nan 0.000 0.480 40 S N -0.845 115.010 115.700 0.258 0.000 2.442 40 S HA -0.218 4.256 4.470 0.008 0.000 0.236 40 S C 1.747 176.490 174.600 0.239 0.000 1.007 40 S CA 1.551 59.897 58.200 0.244 0.000 0.965 40 S CB -0.447 62.862 63.200 0.182 0.000 0.773 40 S HN 0.608 nan 8.310 nan 0.000 0.504 41 E N -0.577 119.643 120.200 0.033 0.000 2.498 41 E HA 0.175 4.529 4.350 0.008 0.000 0.203 41 E C 1.463 177.833 176.600 -0.383 0.000 1.013 41 E CA -0.149 56.117 56.400 -0.223 0.000 0.927 41 E CB 0.034 29.618 29.700 -0.192 0.000 1.012 41 E HN 0.402 nan 8.360 nan 0.000 0.482 42 L N 2.098 123.209 121.223 -0.186 0.000 2.043 42 L HA -0.205 4.139 4.340 0.008 0.000 0.212 42 L C 2.181 178.918 176.870 -0.222 0.000 1.075 42 L CA 1.807 56.471 54.840 -0.294 0.000 0.752 42 L CB -0.863 41.105 42.059 -0.152 0.000 0.891 42 L HN 0.471 nan 8.230 nan 0.000 0.432 43 W N -1.507 119.781 121.300 -0.019 0.000 2.387 43 W HA -0.191 4.473 4.660 0.006 0.000 0.272 43 W C 1.667 178.219 176.519 0.056 0.000 1.224 43 W CA 0.530 57.903 57.345 0.046 0.000 1.210 43 W CB -1.110 28.378 29.460 0.046 0.000 1.125 43 W HN 0.206 nan 8.180 nan 0.000 0.572 44 L N 0.906 121.685 121.223 -0.740 0.000 2.313 44 L HA -0.077 4.268 4.340 0.008 0.000 0.214 44 L C 2.621 179.357 176.870 -0.224 0.000 1.119 44 L CA 1.061 55.490 54.840 -0.685 0.000 0.809 44 L CB -0.335 41.166 42.059 -0.930 0.000 0.933 44 L HN -0.157 nan 8.230 nan 0.000 0.449 45 E N -0.367 119.757 120.200 -0.125 0.000 2.318 45 E HA -0.182 4.173 4.350 0.008 0.000 0.193 45 E C 1.662 178.445 176.600 0.305 0.000 0.998 45 E CA 0.227 56.670 56.400 0.071 0.000 0.859 45 E CB 0.136 29.857 29.700 0.035 0.000 0.812 45 E HN 0.475 nan 8.360 nan 0.000 0.492 46 E N 1.399 121.827 120.200 0.380 0.000 2.136 46 E HA -0.214 4.140 4.350 0.008 0.000 0.202 46 E C 1.140 177.821 176.600 0.134 0.000 1.019 46 E CA 1.267 57.885 56.400 0.363 0.000 0.819 46 E CB 0.135 30.026 29.700 0.319 0.000 0.739 46 E HN 0.112 nan 8.360 nan 0.000 0.458 47 N N 0.160 118.927 118.700 0.113 0.000 2.205 47 N HA 0.040 4.785 4.740 0.008 0.000 0.201 47 N C -0.610 174.924 175.510 0.039 0.000 1.128 47 N CA 0.070 53.156 53.050 0.061 0.000 0.867 47 N CB 0.578 39.106 38.487 0.068 0.000 0.996 47 N HN 0.066 nan 8.380 nan 0.000 0.503 48 K N 1.466 121.893 120.400 0.046 0.000 2.326 48 K HA 0.104 4.429 4.320 0.008 0.000 0.275 48 K C -1.505 175.104 176.600 0.014 0.000 1.018 48 K CA -1.301 55.002 56.287 0.026 0.000 0.962 48 K CB 0.979 33.496 32.500 0.028 0.000 0.953 48 K HN -0.124 nan 8.250 nan 0.000 0.475 49 P HA -0.136 nan 4.420 nan 0.000 0.217 49 P C 0.217 177.513 177.300 -0.008 0.000 1.151 49 P CA 1.158 64.254 63.100 -0.006 0.000 0.828 49 P CB 0.269 31.966 31.700 -0.005 0.000 0.788 50 E N -0.644 119.556 120.200 0.000 0.000 2.265 50 E HA -0.094 4.260 4.350 0.008 0.000 0.196 50 E C 1.945 178.551 176.600 0.009 0.000 0.996 50 E CA 1.005 57.407 56.400 0.002 0.000 0.832 50 E CB -0.829 28.873 29.700 0.004 0.000 0.756 50 E HN 0.152 nan 8.360 nan 0.000 0.491 51 S N 0.323 116.035 115.700 0.020 0.000 2.423 51 S HA -0.041 4.434 4.470 0.008 0.000 0.231 51 S C 1.633 176.205 174.600 -0.047 0.000 1.014 51 S CA 0.508 58.728 58.200 0.034 0.000 0.965 51 S CB -0.036 63.217 63.200 0.088 0.000 0.785 51 S HN 0.218 nan 8.310 nan 0.000 0.495 52 R N 0.740 121.203 120.500 -0.061 0.000 2.237 52 R HA 0.103 4.448 4.340 0.008 0.000 0.219 52 R C 1.700 177.966 176.300 -0.056 0.000 1.080 52 R CA 0.744 56.795 56.100 -0.082 0.000 0.995 52 R CB -0.177 30.082 30.300 -0.068 0.000 0.875 52 R HN 0.192 nan 8.270 nan 0.000 0.462 53 S N 0.446 116.127 115.700 -0.031 0.000 2.558 53 S HA 0.161 4.636 4.470 0.008 0.000 0.217 53 S C 0.698 175.292 174.600 -0.010 0.000 0.975 53 S CA -0.148 58.040 58.200 -0.020 0.000 0.912 53 S CB 0.166 63.359 63.200 -0.012 0.000 0.776 53 S HN 0.129 nan 8.310 nan 0.000 0.526 54 I N 2.256 122.824 120.570 -0.003 0.000 2.752 54 I HA -0.064 4.111 4.170 0.008 0.000 0.289 54 I C 1.182 177.304 176.117 0.007 0.000 1.197 54 I CA 0.625 61.936 61.300 0.018 0.000 1.432 54 I CB 0.573 38.607 38.000 0.057 0.000 1.359 54 I HN 0.243 nan 8.210 nan 0.000 0.571 55 Q N 5.326 125.135 119.800 0.015 0.000 2.245 55 Q HA 0.368 4.713 4.340 0.008 0.000 0.236 55 Q C 0.011 176.028 176.000 0.028 0.000 0.842 55 Q CA 0.110 55.921 55.803 0.013 0.000 0.945 55 Q CB 1.293 30.034 28.738 0.005 0.000 1.122 55 Q HN 0.678 nan 8.270 nan 0.000 0.506 56 M N 1.191 120.813 119.600 0.038 0.000 2.371 56 M HA 0.403 4.888 4.480 0.008 0.000 0.287 56 M C -2.162 174.177 176.300 0.065 0.000 1.149 56 M CA -0.554 54.775 55.300 0.048 0.000 0.929 56 M CB 2.043 34.660 32.600 0.028 0.000 1.683 56 M HN -0.002 nan 8.290 nan 0.000 0.470 57 L N 5.106 126.385 121.223 0.093 0.000 2.298 57 L HA 0.555 4.900 4.340 0.008 0.000 0.284 57 L C -0.876 176.018 176.870 0.040 0.000 1.013 57 L CA -0.933 53.970 54.840 0.105 0.000 0.824 57 L CB 1.837 44.039 42.059 0.237 0.000 1.221 57 L HN 0.421 nan 8.230 nan 0.000 0.418 58 V N 5.470 125.381 119.914 -0.005 0.000 2.368 58 V HA 0.278 4.403 4.120 0.008 0.000 0.266 58 V C 0.303 176.356 176.094 -0.067 0.000 1.045 58 V CA -0.137 62.140 62.300 -0.038 0.000 0.899 58 V CB 1.053 32.845 31.823 -0.052 0.000 1.006 58 V HN 0.491 nan 8.190 nan 0.000 0.470 59 I N 4.242 124.760 120.570 -0.088 0.000 2.304 59 I HA 0.249 4.424 4.170 0.008 0.000 0.291 59 I C 0.144 176.285 176.117 0.040 0.000 1.018 59 I CA -0.202 61.053 61.300 -0.076 0.000 1.260 59 I CB 1.228 39.047 38.000 -0.302 0.000 1.390 59 I HN 0.501 nan 8.210 nan 0.000 0.475 60 D N 5.578 126.045 120.400 0.110 0.000 2.453 60 D HA 0.014 4.658 4.640 0.008 0.000 0.223 60 D C 0.722 177.183 176.300 0.269 0.000 1.183 60 D CA -0.026 54.070 54.000 0.160 0.000 0.933 60 D CB 0.345 41.205 40.800 0.100 0.000 1.038 60 D HN 0.364 nan 8.370 nan 0.000 0.513 61 Y N 2.011 122.366 120.300 0.092 0.000 2.483 61 Y HA -0.192 4.362 4.550 0.008 0.000 0.291 61 Y C 2.435 178.391 175.900 0.093 0.000 1.143 61 Y CA 1.593 59.750 58.100 0.095 0.000 1.289 61 Y CB 0.031 38.539 38.460 0.080 0.000 0.983 61 Y HN 0.471 nan 8.280 nan 0.000 0.556 62 S N -0.943 114.870 115.700 0.189 0.000 2.489 62 S HA -0.025 4.449 4.470 0.008 0.000 0.228 62 S C 1.544 176.190 174.600 0.076 0.000 0.995 62 S CA 0.365 58.636 58.200 0.119 0.000 0.934 62 S CB -0.017 63.251 63.200 0.113 0.000 0.771 62 S HN 0.247 nan 8.310 nan 0.000 0.522 63 R N 0.477 121.046 120.500 0.115 0.000 2.507 63 R HA 0.485 4.830 4.340 0.008 0.000 0.298 63 R C -0.306 176.019 176.300 0.042 0.000 0.999 63 R CA -0.170 56.011 56.100 0.136 0.000 1.082 63 R CB -0.224 30.216 30.300 0.233 0.000 1.246 63 R HN 0.481 nan 8.270 nan 0.000 0.553 64 I N 1.378 121.843 120.570 -0.176 0.000 2.437 64 I HA 0.203 4.378 4.170 0.008 0.000 0.298 64 I C -0.278 175.612 176.117 -0.378 0.000 0.984 64 I CA -0.180 60.795 61.300 -0.543 0.000 1.214 64 I CB 1.291 38.892 38.000 -0.665 0.000 1.365 64 I HN 0.087 nan 8.210 nan 0.000 0.469 65 S N 2.953 118.426 115.700 -0.378 0.000 2.607 65 S HA 0.397 4.872 4.470 0.008 0.000 0.273 65 S C -0.209 174.285 174.600 -0.176 0.000 1.148 65 S CA -0.819 57.253 58.200 -0.213 0.000 0.833 65 S CB 1.552 64.674 63.200 -0.131 0.000 1.130 65 S HN 0.591 nan 8.310 nan 0.000 0.470 66 D N 1.302 121.641 120.400 -0.102 0.000 2.219 66 D HA -0.050 4.595 4.640 0.008 0.000 0.205 66 D C 1.417 177.697 176.300 -0.034 0.000 0.970 66 D CA 1.548 55.515 54.000 -0.056 0.000 0.851 66 D CB -0.219 40.567 40.800 -0.024 0.000 0.943 66 D HN 0.746 nan 8.370 nan 0.000 0.488 67 D N 0.498 120.873 120.400 -0.043 0.000 2.269 67 D HA -0.108 4.536 4.640 0.008 0.000 0.208 67 D C 1.890 178.189 176.300 -0.001 0.000 0.963 67 D CA 0.577 54.560 54.000 -0.029 0.000 0.864 67 D CB -0.495 40.286 40.800 -0.031 0.000 0.936 67 D HN 0.314 nan 8.370 nan 0.000 0.505 68 V N -1.809 118.098 119.914 -0.012 0.000 3.541 68 V HA 0.108 4.232 4.120 0.008 0.000 0.267 68 V C 2.422 178.591 176.094 0.125 0.000 1.213 68 V CA 0.140 62.473 62.300 0.056 0.000 1.149 68 V CB -0.893 30.936 31.823 0.010 0.000 0.822 68 V HN 0.029 nan 8.190 nan 0.000 0.462 69 L N 1.713 122.985 121.223 0.082 0.000 2.141 69 L HA -0.092 4.253 4.340 0.008 0.000 0.209 69 L C 2.948 179.978 176.870 0.268 0.000 1.094 69 L CA 1.983 56.919 54.840 0.160 0.000 0.763 69 L CB -0.871 41.237 42.059 0.082 0.000 0.908 69 L HN 0.589 nan 8.230 nan 0.000 0.437 70 T N -4.245 110.436 114.554 0.210 0.000 2.857 70 T HA -0.143 4.211 4.350 0.008 0.000 0.266 70 T C 1.509 176.337 174.700 0.214 0.000 1.048 70 T CA 1.019 63.248 62.100 0.213 0.000 1.139 70 T CB -0.287 68.610 68.868 0.048 0.000 0.874 70 T HN 0.208 nan 8.240 nan 0.000 0.455 71 D N 0.345 120.874 120.400 0.215 0.000 2.117 71 D HA -0.070 4.575 4.640 0.008 0.000 0.197 71 D C 1.726 178.232 176.300 0.345 0.000 0.987 71 D CA 1.120 55.276 54.000 0.260 0.000 0.829 71 D CB -0.415 40.548 40.800 0.273 0.000 0.961 71 D HN 0.491 nan 8.370 nan 0.000 0.460 72 Y N 2.266 122.746 120.300 0.300 0.000 2.114 72 Y HA -0.287 4.268 4.550 0.008 0.000 0.284 72 Y C 2.616 178.748 175.900 0.387 0.000 1.143 72 Y CA 2.481 60.815 58.100 0.389 0.000 1.135 72 Y CB -0.401 38.331 38.460 0.453 0.000 0.980 72 Y HN -0.014 nan 8.280 nan 0.000 0.499 73 S N -0.715 115.224 115.700 0.398 0.000 2.383 73 S HA -0.228 4.247 4.470 0.008 0.000 0.229 73 S C 2.108 176.804 174.600 0.159 0.000 1.030 73 S CA 1.468 59.831 58.200 0.272 0.000 1.002 73 S CB -1.208 62.156 63.200 0.273 0.000 0.829 73 S HN 0.619 nan 8.310 nan 0.000 0.467 74 S N 0.539 116.344 115.700 0.175 0.000 2.446 74 S HA 0.087 4.562 4.470 0.008 0.000 0.225 74 S C 1.554 176.246 174.600 0.152 0.000 1.016 74 S CA 0.296 58.584 58.200 0.147 0.000 0.943 74 S CB -0.859 62.417 63.200 0.127 0.000 0.786 74 S HN 0.499 nan 8.310 nan 0.000 0.508 75 F N 2.635 122.596 119.950 0.017 0.000 2.113 75 F HA 0.122 4.653 4.527 0.007 0.000 0.297 75 F C 2.400 178.147 175.800 -0.088 0.000 1.103 75 F CA 1.523 59.508 58.000 -0.025 0.000 1.248 75 F CB -0.275 38.704 39.000 -0.035 0.000 0.999 75 F HN 0.067 nan 8.300 nan 0.000 0.475 76 K N -0.395 119.894 120.400 -0.186 0.000 2.002 76 K HA -0.269 4.056 4.320 0.008 0.000 0.209 76 K C 2.206 178.716 176.600 -0.150 0.000 1.048 76 K CA 1.981 58.115 56.287 -0.256 0.000 0.930 76 K CB -0.824 31.531 32.500 -0.242 0.000 0.714 76 K HN 0.459 nan 8.250 nan 0.000 0.438 77 H N 0.297 119.300 119.070 -0.111 0.000 2.387 77 H HA -0.073 4.487 4.556 0.007 0.000 0.299 77 H C 1.868 177.136 175.328 -0.099 0.000 1.090 77 H CA 1.732 57.740 56.048 -0.066 0.000 1.332 77 H CB 0.207 29.960 29.762 -0.014 0.000 1.386 77 H HN 0.083 nan 8.280 nan 0.000 0.516 78 I N -0.123 120.414 120.570 -0.055 0.000 2.188 78 I HA -0.163 4.011 4.170 0.008 0.000 0.237 78 I C 2.538 178.525 176.117 -0.217 0.000 1.073 78 I CA 1.561 62.802 61.300 -0.099 0.000 1.359 78 I CB -1.322 36.659 38.000 -0.033 0.000 1.083 78 I HN 0.429 nan 8.210 nan 0.000 0.412 79 S N 0.573 116.053 115.700 -0.368 0.000 2.404 79 S HA -0.044 4.431 4.470 0.008 0.000 0.223 79 S C 1.182 175.595 174.600 -0.312 0.000 1.040 79 S CA 0.348 58.325 58.200 -0.372 0.000 0.957 79 S CB -0.599 62.271 63.200 -0.550 0.000 0.826 79 S HN 0.563 nan 8.310 nan 0.000 0.491 80 C N 0.452 119.538 119.300 -0.357 0.000 3.517 80 C HA 0.568 5.033 4.460 0.008 0.000 0.202 80 C C -1.799 173.102 174.990 -0.147 0.000 1.370 80 C CA -1.777 57.114 59.018 -0.212 0.000 1.308 80 C CB 0.384 28.022 27.740 -0.170 0.000 1.840 80 C HN 0.249 nan 8.230 nan 0.000 0.525 81 P HA -0.082 nan 4.420 nan 0.000 0.220 81 P C 0.674 177.953 177.300 -0.035 0.000 1.148 81 P CA 1.630 64.669 63.100 -0.102 0.000 0.803 81 P CB 0.339 31.931 31.700 -0.180 0.000 0.782 82 D N -0.377 119.999 120.400 -0.041 0.000 2.354 82 D HA 0.131 4.775 4.640 0.008 0.000 0.209 82 D C 0.974 177.282 176.300 0.013 0.000 1.015 82 D CA 0.099 54.092 54.000 -0.011 0.000 0.867 82 D CB -0.242 40.543 40.800 -0.024 0.000 0.933 82 D HN 0.088 nan 8.370 nan 0.000 0.520 83 A N 1.321 124.151 122.820 0.015 0.000 2.540 83 A HA 0.019 4.344 4.320 0.008 0.000 0.239 83 A C 0.731 178.361 177.584 0.077 0.000 1.061 83 A CA 0.123 52.184 52.037 0.041 0.000 0.758 83 A CB 0.296 19.325 19.000 0.048 0.000 0.991 83 A HN -0.041 nan 8.150 nan 0.000 0.502 84 K N 1.361 121.803 120.400 0.069 0.000 2.276 84 K HA 0.249 4.573 4.320 0.008 0.000 0.259 84 K C -0.397 176.268 176.600 0.109 0.000 1.001 84 K CA 0.266 56.602 56.287 0.082 0.000 0.927 84 K CB 0.506 33.041 32.500 0.058 0.000 0.969 84 K HN 0.768 nan 8.250 nan 0.000 0.490 85 E N 0.867 121.137 120.200 0.115 0.000 2.199 85 E HA 0.324 4.678 4.350 0.008 0.000 0.265 85 E C -1.367 175.247 176.600 0.023 0.000 0.882 85 E CA -0.703 55.751 56.400 0.091 0.000 0.759 85 E CB 2.181 31.977 29.700 0.159 0.000 1.148 85 E HN 0.091 nan 8.360 nan 0.000 0.412 86 V N 4.489 124.396 119.914 -0.012 0.000 2.531 86 V HA 0.417 4.541 4.120 0.008 0.000 0.301 86 V C -0.159 175.899 176.094 -0.059 0.000 1.034 86 V CA -0.867 61.438 62.300 0.009 0.000 0.865 86 V CB 1.550 33.432 31.823 0.098 0.000 0.995 86 V HN 0.641 nan 8.190 nan 0.000 0.424 87 I N 5.612 126.126 120.570 -0.093 0.000 2.412 87 I HA 0.751 4.926 4.170 0.008 0.000 0.296 87 I C -0.489 175.634 176.117 0.010 0.000 0.987 87 I CA -0.464 60.762 61.300 -0.123 0.000 1.180 87 I CB 1.680 39.507 38.000 -0.289 0.000 1.340 87 I HN 0.734 nan 8.210 nan 0.000 0.455 88 I N 2.484 123.082 120.570 0.047 0.000 2.797 88 I HA 0.540 4.714 4.170 0.008 0.000 0.307 88 I C -0.059 176.118 176.117 0.100 0.000 1.033 88 I CA -0.837 60.516 61.300 0.088 0.000 1.071 88 I CB 1.819 39.839 38.000 0.035 0.000 1.255 88 I HN 0.905 nan 8.210 nan 0.000 0.445 89 N N 0.609 119.377 118.700 0.114 0.000 2.776 89 N HA -0.184 4.561 4.740 0.008 0.000 0.249 89 N C -0.176 175.442 175.510 0.181 0.000 1.111 89 N CA 0.491 53.628 53.050 0.145 0.000 0.711 89 N CB -1.247 37.323 38.487 0.138 0.000 1.065 89 N HN 0.751 nan 8.380 nan 0.000 0.556 90 C N 0.964 120.335 119.300 0.118 0.000 2.644 90 C HA 0.314 4.779 4.460 0.008 0.000 0.417 90 C C -1.753 173.409 174.990 0.287 0.000 1.304 90 C CA -1.341 57.734 59.018 0.095 0.000 2.035 90 C CB -0.017 27.650 27.740 -0.122 0.000 2.673 90 C HN 0.225 nan 8.230 nan 0.000 0.602 91 P HA 0.115 nan 4.420 nan 0.000 0.272 91 P C 0.173 177.537 177.300 0.107 0.000 1.223 91 P CA 0.119 63.316 63.100 0.160 0.000 0.784 91 P CB 0.476 32.248 31.700 0.120 0.000 0.923 92 Q N 1.542 121.317 119.800 -0.042 0.000 2.046 92 Q HA -0.112 4.232 4.340 0.008 0.000 0.200 92 Q C 0.416 176.312 176.000 -0.174 0.000 0.975 92 Q CA 1.591 57.239 55.803 -0.258 0.000 0.836 92 Q CB -0.746 27.867 28.738 -0.209 0.000 0.896 92 Q HN 0.628 nan 8.270 nan 0.000 0.428 93 D N 0.817 121.162 120.400 -0.092 0.000 2.982 93 D HA 0.051 4.696 4.640 0.008 0.000 0.238 93 D C 0.109 176.364 176.300 -0.075 0.000 1.168 93 D CA 0.120 54.069 54.000 -0.086 0.000 0.947 93 D CB -0.038 40.730 40.800 -0.053 0.000 1.147 93 D HN 0.071 nan 8.370 nan 0.000 0.450 94 I N 0.932 121.447 120.570 -0.092 0.000 2.441 94 I HA 0.128 4.303 4.170 0.008 0.000 0.295 94 I C -0.007 175.996 176.117 -0.189 0.000 0.994 94 I CA -0.770 60.489 61.300 -0.069 0.000 1.144 94 I CB 2.270 40.279 38.000 0.014 0.000 1.314 94 I HN 0.030 nan 8.210 nan 0.000 0.445 95 E N 6.315 126.413 120.200 -0.171 0.000 2.265 95 E HA 0.025 4.380 4.350 0.008 0.000 0.272 95 E C 0.662 177.099 176.600 -0.272 0.000 1.067 95 E CA -0.342 55.901 56.400 -0.263 0.000 0.900 95 E CB 0.503 30.092 29.700 -0.185 0.000 1.017 95 E HN 0.490 nan 8.360 nan 0.000 0.431 96 H N 4.304 123.236 119.070 -0.229 0.000 2.357 96 H HA -0.185 4.376 4.556 0.008 0.000 0.296 96 H C 1.322 176.173 175.328 -0.794 0.000 1.108 96 H CA 1.508 57.342 56.048 -0.357 0.000 1.273 96 H CB 0.137 29.726 29.762 -0.288 0.000 1.367 96 H HN 0.496 nan 8.280 nan 0.000 0.498 97 K N 0.507 120.490 120.400 -0.694 0.000 2.280 97 K HA -0.047 4.278 4.320 0.008 0.000 0.202 97 K C 2.294 178.469 176.600 -0.709 0.000 1.047 97 K CA 0.619 56.289 56.287 -1.028 0.000 0.942 97 K CB 0.034 32.201 32.500 -0.555 0.000 0.739 97 K HN 0.251 nan 8.250 nan 0.000 0.457 98 L N 0.643 121.631 121.223 -0.392 0.000 2.156 98 L HA -0.087 4.257 4.340 0.008 0.000 0.208 98 L C 2.128 178.928 176.870 -0.118 0.000 1.095 98 L CA 0.715 55.438 54.840 -0.196 0.000 0.770 98 L CB -0.449 41.572 42.059 -0.063 0.000 0.914 98 L HN 0.149 nan 8.230 nan 0.000 0.439 99 L N -0.968 120.212 121.223 -0.071 0.000 2.362 99 L HA -0.159 4.185 4.340 0.008 0.000 0.219 99 L C 2.283 179.364 176.870 0.353 0.000 1.134 99 L CA 0.630 55.611 54.840 0.235 0.000 0.807 99 L CB -0.456 41.758 42.059 0.258 0.000 0.927 99 L HN 0.199 nan 8.230 nan 0.000 0.447 100 F N 1.023 120.904 119.950 -0.115 0.000 2.451 100 F HA -0.137 4.394 4.527 0.007 0.000 0.299 100 F C 2.357 178.122 175.800 -0.058 0.000 1.101 100 F CA 0.673 58.601 58.000 -0.119 0.000 1.436 100 F CB -0.864 37.934 39.000 -0.338 0.000 1.074 100 F HN 0.262 nan 8.300 nan 0.000 0.553 101 K N -0.139 120.225 120.400 -0.061 0.000 2.283 101 K HA -0.174 4.151 4.320 0.008 0.000 0.202 101 K C 0.007 176.494 176.600 -0.189 0.000 1.048 101 K CA 0.751 56.895 56.287 -0.238 0.000 0.948 101 K CB -0.633 31.578 32.500 -0.482 0.000 0.742 101 K HN 0.159 nan 8.250 nan 0.000 0.458 102 W N 2.700 124.133 121.300 0.222 0.000 2.507 102 W HA 0.294 4.958 4.660 0.007 0.000 0.334 102 W C 0.248 176.915 176.519 0.247 0.000 1.165 102 W CA -0.935 56.555 57.345 0.242 0.000 1.460 102 W CB 0.093 29.683 29.460 0.217 0.000 1.404 102 W HN 0.082 nan 8.180 nan 0.000 0.435 103 N N 1.750 120.687 118.700 0.395 0.000 2.244 103 N HA -0.167 4.578 4.740 0.008 0.000 0.183 103 N C 0.944 176.600 175.510 0.243 0.000 1.016 103 N CA 0.665 53.880 53.050 0.276 0.000 0.866 103 N CB 0.007 38.615 38.487 0.201 0.000 0.980 103 N HN 0.452 nan 8.380 nan 0.000 0.430 104 N N 0.929 119.789 118.700 0.267 0.000 2.321 104 N HA 0.056 4.801 4.740 0.008 0.000 0.242 104 N C -0.756 174.862 175.510 0.180 0.000 1.141 104 N CA -0.253 52.907 53.050 0.184 0.000 0.864 104 N CB 0.489 39.069 38.487 0.154 0.000 1.100 104 N HN 0.112 nan 8.380 nan 0.000 0.510 105 L N 1.617 122.986 121.223 0.244 0.000 2.660 105 L HA -0.042 4.303 4.340 0.008 0.000 0.272 105 L C 1.086 178.003 176.870 0.080 0.000 1.194 105 L CA 0.371 55.332 54.840 0.202 0.000 0.945 105 L CB 0.537 42.801 42.059 0.342 0.000 1.212 105 L HN 0.106 nan 8.230 nan 0.000 0.490 106 A N 3.697 126.552 122.820 0.058 0.000 2.055 106 A HA 0.660 4.984 4.320 0.008 0.000 0.205 106 A C 0.833 178.438 177.584 0.035 0.000 1.235 106 A CA 0.660 52.717 52.037 0.034 0.000 0.822 106 A CB -0.017 19.014 19.000 0.052 0.000 0.903 106 A HN 0.837 nan 8.150 nan 0.000 0.473 107 G N -1.253 107.565 108.800 0.029 0.000 2.732 107 G HA2 0.503 4.468 3.960 0.008 0.000 0.296 107 G HA3 0.503 4.468 3.960 0.008 0.000 0.296 107 G C -1.763 173.068 174.900 -0.115 0.000 1.448 107 G CA -0.276 44.816 45.100 -0.015 0.000 0.911 107 G HN 0.413 nan 8.290 nan 0.000 0.528 108 V N 1.076 120.822 119.914 -0.281 0.000 2.487 108 V HA 0.644 4.769 4.120 0.008 0.000 0.298 108 V C -1.042 174.645 176.094 -0.679 0.000 1.028 108 V CA -0.671 61.386 62.300 -0.406 0.000 0.860 108 V CB 1.242 32.810 31.823 -0.425 0.000 0.991 108 V HN 0.584 nan 8.190 nan 0.000 0.427 109 F N 3.426 123.205 119.950 -0.286 0.000 2.469 109 F HA 0.683 5.214 4.527 0.007 0.000 0.332 109 F C -0.188 175.426 175.800 -0.311 0.000 1.103 109 F CA -0.654 57.223 58.000 -0.205 0.000 0.979 109 F CB 1.488 40.447 39.000 -0.068 0.000 1.137 109 F HN 0.347 nan 8.300 nan 0.000 0.463 110 Y N 2.236 122.672 120.300 0.227 0.000 2.432 110 Y HA 0.295 4.849 4.550 0.008 0.000 0.322 110 Y C 1.477 177.452 175.900 0.125 0.000 1.246 110 Y CA -0.718 57.460 58.100 0.130 0.000 1.268 110 Y CB 0.751 39.264 38.460 0.089 0.000 1.276 110 Y HN 0.600 nan 8.280 nan 0.000 0.499 111 I N 1.030 121.774 120.570 0.289 0.000 2.399 111 I HA -0.279 3.896 4.170 0.008 0.000 0.254 111 I C 0.448 176.654 176.117 0.148 0.000 1.146 111 I CA 1.905 63.314 61.300 0.182 0.000 1.412 111 I CB 0.010 38.101 38.000 0.152 0.000 1.076 111 I HN 0.759 nan 8.210 nan 0.000 0.432 112 D N -1.312 119.188 120.400 0.166 0.000 2.670 112 D HA 0.141 4.785 4.640 0.008 0.000 0.255 112 D C -0.144 176.241 176.300 0.142 0.000 1.286 112 D CA -0.464 53.611 54.000 0.123 0.000 0.830 112 D CB -0.384 40.469 40.800 0.089 0.000 1.065 112 D HN 0.053 nan 8.370 nan 0.000 0.486 113 D N 1.362 121.872 120.400 0.183 0.000 2.341 113 D HA 0.196 4.841 4.640 0.008 0.000 0.245 113 D C 0.406 176.774 176.300 0.114 0.000 1.106 113 D CA 0.009 54.122 54.000 0.189 0.000 0.905 113 D CB 1.276 42.245 40.800 0.281 0.000 1.202 113 D HN 0.296 nan 8.370 nan 0.000 0.426 114 D N 0.040 120.498 120.400 0.097 0.000 2.529 114 D HA 0.118 4.763 4.640 0.008 0.000 0.273 114 D C 1.123 177.434 176.300 0.018 0.000 1.197 114 D CA -0.494 53.536 54.000 0.050 0.000 1.070 114 D CB 0.622 41.451 40.800 0.048 0.000 1.134 114 D HN 0.026 nan 8.370 nan 0.000 0.590 115 M N -0.236 119.357 119.600 -0.012 0.000 2.349 115 M HA -0.046 4.439 4.480 0.008 0.000 0.266 115 M C 0.833 177.098 176.300 -0.058 0.000 1.076 115 M CA 0.941 56.208 55.300 -0.055 0.000 1.126 115 M CB -0.798 31.769 32.600 -0.055 0.000 1.392 115 M HN 0.426 nan 8.290 nan 0.000 0.440 116 D N 0.355 120.744 120.400 -0.018 0.000 2.106 116 D HA -0.144 4.501 4.640 0.008 0.000 0.191 116 D C 1.892 178.186 176.300 -0.010 0.000 0.997 116 D CA 1.635 55.630 54.000 -0.009 0.000 0.834 116 D CB -0.111 40.703 40.800 0.023 0.000 0.956 116 D HN 0.212 nan 8.370 nan 0.000 0.448 117 T N 0.218 114.802 114.554 0.050 0.000 2.746 117 T HA -0.135 4.219 4.350 0.008 0.000 0.267 117 T C 1.837 176.536 174.700 -0.001 0.000 1.039 117 T CA 0.657 62.833 62.100 0.128 0.000 1.142 117 T CB -0.349 68.698 68.868 0.298 0.000 0.866 117 T HN 0.026 nan 8.240 nan 0.000 0.444 118 L N 0.963 122.096 121.223 -0.149 0.000 2.079 118 L HA -0.039 4.305 4.340 0.008 0.000 0.210 118 L C 1.957 178.515 176.870 -0.520 0.000 1.081 118 L CA 1.584 56.063 54.840 -0.601 0.000 0.752 118 L CB -0.469 41.255 42.059 -0.558 0.000 0.896 118 L HN 0.214 nan 8.230 nan 0.000 0.433 119 I N -0.542 119.850 120.570 -0.296 0.000 2.333 119 I HA -0.204 3.970 4.170 0.008 0.000 0.246 119 I C 2.412 178.391 176.117 -0.230 0.000 1.106 119 I CA 1.124 62.284 61.300 -0.233 0.000 1.411 119 I CB -1.185 36.726 38.000 -0.147 0.000 1.082 119 I HN 0.383 nan 8.210 nan 0.000 0.420 120 K N 1.270 121.535 120.400 -0.225 0.000 1.991 120 K HA -0.171 4.153 4.320 0.008 0.000 0.212 120 K C 2.169 178.466 176.600 -0.506 0.000 1.049 120 K CA 1.991 58.128 56.287 -0.250 0.000 0.932 120 K CB -0.505 31.908 32.500 -0.146 0.000 0.717 120 K HN 0.292 nan 8.250 nan 0.000 0.441 121 G N 1.067 109.291 108.800 -0.959 0.000 2.446 121 G HA2 -0.244 3.721 3.960 0.008 0.000 0.217 121 G HA3 -0.244 3.721 3.960 0.008 0.000 0.217 121 G C 1.477 176.133 174.900 -0.407 0.000 1.168 121 G CA 0.869 45.072 45.100 -1.495 0.000 0.771 121 G HN 0.198 nan 8.290 nan 0.000 0.551 122 M N 1.805 121.261 119.600 -0.241 0.000 2.159 122 M HA -0.086 4.399 4.480 0.008 0.000 0.263 122 M C 2.954 179.190 176.300 -0.107 0.000 1.063 122 M CA 1.719 56.935 55.300 -0.140 0.000 1.110 122 M CB -0.996 31.459 32.600 -0.241 0.000 1.374 122 M HN 0.464 nan 8.290 nan 0.000 0.411 123 S N -0.006 115.613 115.700 -0.136 0.000 2.402 123 S HA -0.100 4.374 4.470 0.008 0.000 0.229 123 S C 1.845 176.420 174.600 -0.041 0.000 1.021 123 S CA 0.750 58.902 58.200 -0.081 0.000 0.974 123 S CB -0.128 63.024 63.200 -0.080 0.000 0.800 123 S HN 0.398 nan 8.310 nan 0.000 0.484 124 K N 1.058 121.433 120.400 -0.042 0.000 2.031 124 K HA 0.147 4.472 4.320 0.008 0.000 0.205 124 K C 2.155 178.791 176.600 0.059 0.000 1.049 124 K CA 1.221 57.532 56.287 0.041 0.000 0.939 124 K CB -0.581 32.002 32.500 0.139 0.000 0.717 124 K HN 0.442 nan 8.250 nan 0.000 0.438 125 I N 1.334 121.940 120.570 0.060 0.000 2.151 125 I HA -0.308 3.867 4.170 0.008 0.000 0.243 125 I C 2.158 178.295 176.117 0.034 0.000 1.080 125 I CA 1.059 62.399 61.300 0.066 0.000 1.339 125 I CB -0.340 37.710 38.000 0.083 0.000 1.039 125 I HN 0.003 nan 8.210 nan 0.000 0.409 126 L N 0.092 121.322 121.223 0.012 0.000 2.191 126 L HA -0.205 4.140 4.340 0.008 0.000 0.212 126 L C 2.119 178.993 176.870 0.006 0.000 1.103 126 L CA 1.709 56.550 54.840 0.002 0.000 0.769 126 L CB -0.711 41.340 42.059 -0.014 0.000 0.908 126 L HN 0.311 nan 8.230 nan 0.000 0.438 127 Q N -0.704 119.104 119.800 0.012 0.000 2.282 127 Q HA -0.019 4.325 4.340 0.008 0.000 0.205 127 Q C -0.304 175.709 176.000 0.021 0.000 0.915 127 Q CA 0.071 55.883 55.803 0.015 0.000 0.949 127 Q CB 0.202 28.951 28.738 0.018 0.000 1.035 127 Q HN 0.314 nan 8.270 nan 0.000 0.484 128 D N 0.592 121.006 120.400 0.023 0.000 2.981 128 D HA -0.140 4.505 4.640 0.008 0.000 0.223 128 D C -0.594 175.723 176.300 0.029 0.000 1.151 128 D CA 0.992 55.005 54.000 0.022 0.000 0.827 128 D CB -0.954 39.854 40.800 0.013 0.000 1.101 128 D HN 0.501 nan 8.370 nan 0.000 0.426 129 E N -0.570 119.658 120.200 0.048 0.000 2.280 129 E HA 0.575 4.929 4.350 0.008 0.000 0.261 129 E C 0.700 177.347 176.600 0.080 0.000 1.088 129 E CA -0.568 55.870 56.400 0.064 0.000 0.915 129 E CB 1.020 30.777 29.700 0.096 0.000 1.141 129 E HN 0.087 nan 8.360 nan 0.000 0.433 130 M N 1.121 120.764 119.600 0.071 0.000 2.472 130 M HA 0.240 4.725 4.480 0.008 0.000 0.331 130 M C -0.602 175.780 176.300 0.138 0.000 1.170 130 M CA -0.422 54.917 55.300 0.066 0.000 1.009 130 M CB 1.751 34.337 32.600 -0.023 0.000 1.672 130 M HN 0.530 nan 8.290 nan 0.000 0.453 131 W N 5.691 126.920 121.300 -0.120 0.000 1.843 131 W HA 0.460 5.125 4.660 0.007 0.000 0.309 131 W C -1.983 174.398 176.519 -0.230 0.000 0.773 131 W CA -0.347 56.883 57.345 -0.191 0.000 2.405 131 W CB 0.386 29.662 29.460 -0.306 0.000 2.324 131 W HN 0.567 nan 8.180 nan 0.000 0.517 132 L N 1.287 122.366 121.223 -0.241 0.000 2.344 132 L HA 0.412 4.756 4.340 0.008 0.000 0.272 132 L C 1.122 177.823 176.870 -0.281 0.000 1.035 132 L CA -0.412 54.301 54.840 -0.211 0.000 0.807 132 L CB 1.531 43.530 42.059 -0.100 0.000 1.237 132 L HN -0.211 nan 8.230 nan 0.000 0.442 133 T N 0.088 114.537 114.554 -0.174 0.000 2.766 133 T HA 0.127 4.481 4.350 0.008 0.000 0.295 133 T C 1.378 176.002 174.700 -0.126 0.000 1.024 133 T CA -0.437 61.571 62.100 -0.152 0.000 1.018 133 T CB 0.700 69.556 68.868 -0.019 0.000 1.002 133 T HN 0.507 nan 8.240 nan 0.000 0.532 134 R N 1.471 121.903 120.500 -0.114 0.000 2.082 134 R HA -0.013 4.331 4.340 0.008 0.000 0.228 134 R C 2.461 178.715 176.300 -0.076 0.000 1.140 134 R CA 1.445 57.492 56.100 -0.087 0.000 0.920 134 R CB -0.729 29.528 30.300 -0.072 0.000 0.828 134 R HN 0.578 nan 8.270 nan 0.000 0.430 135 K N 0.968 121.327 120.400 -0.068 0.000 2.077 135 K HA -0.194 4.131 4.320 0.008 0.000 0.213 135 K C 2.109 178.567 176.600 -0.237 0.000 1.051 135 K CA 1.173 57.409 56.287 -0.085 0.000 0.929 135 K CB -0.748 31.749 32.500 -0.005 0.000 0.715 135 K HN 0.089 nan 8.250 nan 0.000 0.451 136 L N 0.871 121.924 121.223 -0.285 0.000 2.046 136 L HA -0.115 4.230 4.340 0.008 0.000 0.208 136 L C 2.218 179.055 176.870 -0.056 0.000 1.077 136 L CA 2.048 56.657 54.840 -0.385 0.000 0.747 136 L CB -0.820 41.180 42.059 -0.097 0.000 0.896 136 L HN 0.168 nan 8.230 nan 0.000 0.432 137 A N -0.754 122.056 122.820 -0.018 0.000 1.865 137 A HA -0.320 4.004 4.320 0.008 0.000 0.217 137 A C 2.334 179.952 177.584 0.056 0.000 1.191 137 A CA 1.949 54.006 52.037 0.033 0.000 0.623 137 A CB -0.898 18.079 19.000 -0.038 0.000 0.826 137 A HN 0.686 nan 8.150 nan 0.000 0.444 138 Q N -0.722 119.078 119.800 -0.001 0.000 2.135 138 Q HA -0.274 4.071 4.340 0.008 0.000 0.204 138 Q C 1.875 177.894 176.000 0.031 0.000 0.981 138 Q CA 2.090 57.900 55.803 0.010 0.000 0.856 138 Q CB -0.168 28.564 28.738 -0.011 0.000 0.902 138 Q HN 0.694 nan 8.270 nan 0.000 0.425 139 E N -0.667 119.529 120.200 -0.006 0.000 2.106 139 E HA -0.156 4.199 4.350 0.008 0.000 0.192 139 E C 1.480 178.156 176.600 0.126 0.000 0.984 139 E CA 1.144 57.554 56.400 0.018 0.000 0.806 139 E CB -0.190 29.427 29.700 -0.138 0.000 0.750 139 E HN 0.461 nan 8.360 nan 0.000 0.458 140 Y N 0.568 120.899 120.300 0.052 0.000 2.053 140 Y HA -0.262 4.293 4.550 0.007 0.000 0.277 140 Y C 2.085 177.903 175.900 -0.138 0.000 1.159 140 Y CA 1.857 59.862 58.100 -0.158 0.000 1.125 140 Y CB -0.261 38.106 38.460 -0.154 0.000 0.969 140 Y HN 0.083 nan 8.280 nan 0.000 0.492 141 I N -1.073 119.588 120.570 0.151 0.000 2.127 141 I HA -0.355 3.820 4.170 0.008 0.000 0.241 141 I C 2.079 178.251 176.117 0.091 0.000 1.075 141 I CA 0.979 62.348 61.300 0.116 0.000 1.334 141 I CB -0.707 37.340 38.000 0.078 0.000 1.040 141 I HN 0.210 nan 8.210 nan 0.000 0.405 142 L N 0.451 121.719 121.223 0.075 0.000 1.978 142 L HA -0.306 4.038 4.340 0.008 0.000 0.218 142 L C 2.598 179.512 176.870 0.073 0.000 1.075 142 L CA 2.169 57.049 54.840 0.066 0.000 0.767 142 L CB -1.777 40.321 42.059 0.064 0.000 0.890 142 L HN 0.326 nan 8.230 nan 0.000 0.434 143 H N -1.602 117.453 119.070 -0.025 0.000 2.280 143 H HA -0.253 4.307 4.556 0.008 0.000 0.294 143 H C 2.226 177.551 175.328 -0.005 0.000 1.064 143 H CA 2.330 58.343 56.048 -0.059 0.000 1.208 143 H CB -0.300 29.373 29.762 -0.148 0.000 1.365 143 H HN 0.237 nan 8.280 nan 0.000 0.511 144 Y N 0.306 120.672 120.300 0.110 0.000 2.165 144 Y HA -0.162 4.393 4.550 0.008 0.000 0.286 144 Y C 2.985 178.872 175.900 -0.022 0.000 1.155 144 Y CA 1.556 59.669 58.100 0.023 0.000 1.164 144 Y CB -0.780 37.714 38.460 0.057 0.000 0.978 144 Y HN 0.248 nan 8.280 nan 0.000 0.513 145 R N 0.284 120.875 120.500 0.153 0.000 2.075 145 R HA -0.088 4.256 4.340 0.008 0.000 0.232 145 R C 2.434 178.752 176.300 0.030 0.000 1.126 145 R CA 1.148 57.292 56.100 0.075 0.000 0.963 145 R CB -0.456 29.881 30.300 0.061 0.000 0.858 145 R HN 0.228 nan 8.270 nan 0.000 0.435 146 A N -0.592 122.233 122.820 0.008 0.000 1.915 146 A HA -0.118 4.207 4.320 0.008 0.000 0.220 146 A C 1.817 179.378 177.584 -0.039 0.000 1.198 146 A CA 2.128 54.148 52.037 -0.029 0.000 0.647 146 A CB -0.870 18.089 19.000 -0.069 0.000 0.825 146 A HN 0.664 nan 8.150 nan 0.000 0.456 147 G N -2.269 106.504 108.800 -0.046 0.000 2.273 147 G HA2 -0.149 3.815 3.960 0.008 0.000 0.162 147 G HA3 -0.149 3.815 3.960 0.008 0.000 0.162 147 G C -0.130 174.733 174.900 -0.061 0.000 1.006 147 G CA 0.040 45.121 45.100 -0.032 0.000 0.704 147 G HN 0.701 nan 8.290 nan 0.000 0.487 148 N N 0.666 119.248 118.700 -0.197 0.000 2.503 148 N HA 0.498 5.243 4.740 0.008 0.000 0.267 148 N C 1.251 176.775 175.510 0.024 0.000 1.214 148 N CA 0.210 53.094 53.050 -0.276 0.000 0.959 148 N CB 1.247 39.276 38.487 -0.763 0.000 1.142 148 N HN 0.328 nan 8.380 nan 0.000 0.455 149 S N -0.140 115.688 115.700 0.213 0.000 3.039 149 S HA 0.154 4.629 4.470 0.008 0.000 0.251 149 S C 0.248 175.102 174.600 0.423 0.000 1.064 149 S CA -0.271 58.141 58.200 0.353 0.000 0.822 149 S CB 0.284 63.550 63.200 0.109 0.000 0.802 149 S HN 0.248 nan 8.310 nan 0.000 0.519 150 V N 3.564 123.625 119.914 0.245 0.000 2.581 150 V HA 0.689 4.814 4.120 0.008 0.000 0.303 150 V C -0.391 175.775 176.094 0.119 0.000 1.041 150 V CA -0.899 61.487 62.300 0.143 0.000 0.907 150 V CB 1.729 33.562 31.823 0.016 0.000 0.994 150 V HN 0.519 nan 8.190 nan 0.000 0.442 151 V N 0.792 120.736 119.914 0.050 0.000 2.394 151 V HA 0.537 4.662 4.120 0.008 0.000 0.282 151 V C 0.239 176.269 176.094 -0.107 0.000 1.031 151 V CA -0.302 61.990 62.300 -0.014 0.000 0.881 151 V CB 1.118 32.898 31.823 -0.070 0.000 0.982 151 V HN 0.844 nan 8.190 nan 0.000 0.451 152 T N 4.406 118.884 114.554 -0.128 0.000 2.884 152 T HA 0.351 4.705 4.350 0.008 0.000 0.298 152 T C 0.744 175.352 174.700 -0.154 0.000 0.998 152 T CA 0.334 62.309 62.100 -0.207 0.000 1.124 152 T CB 0.348 69.052 68.868 -0.272 0.000 0.931 152 T HN 1.270 nan 8.240 nan 0.000 0.531 153 S N 4.703 120.301 115.700 -0.169 0.000 2.626 153 S HA 0.199 4.674 4.470 0.008 0.000 0.257 153 S C 1.137 175.782 174.600 0.076 0.000 1.288 153 S CA -0.696 57.477 58.200 -0.046 0.000 0.980 153 S CB 0.554 63.740 63.200 -0.024 0.000 0.975 153 S HN 0.703 nan 8.310 nan 0.000 0.577 154 Q N 0.025 119.896 119.800 0.118 0.000 2.204 154 Q HA 0.154 4.499 4.340 0.008 0.000 0.198 154 Q C 2.222 178.339 176.000 0.195 0.000 0.946 154 Q CA 1.171 57.051 55.803 0.128 0.000 0.859 154 Q CB -0.669 28.117 28.738 0.079 0.000 0.946 154 Q HN 0.822 nan 8.270 nan 0.000 0.474 155 M N -0.423 119.332 119.600 0.258 0.000 2.202 155 M HA -0.198 4.287 4.480 0.008 0.000 0.262 155 M C 1.999 178.473 176.300 0.290 0.000 1.063 155 M CA 1.577 57.021 55.300 0.241 0.000 1.097 155 M CB -0.580 32.166 32.600 0.243 0.000 1.382 155 M HN 0.160 nan 8.290 nan 0.000 0.413 156 Y N 1.222 121.704 120.300 0.303 0.000 2.133 156 Y HA -0.162 4.392 4.550 0.007 0.000 0.287 156 Y C 2.454 178.433 175.900 0.133 0.000 1.134 156 Y CA 1.582 59.840 58.100 0.262 0.000 1.133 156 Y CB -0.287 38.321 38.460 0.246 0.000 0.987 156 Y HN 0.150 nan 8.280 nan 0.000 0.502 157 A N 0.774 123.860 122.820 0.443 0.000 2.194 157 A HA -0.172 4.153 4.320 0.008 0.000 0.220 157 A C 1.966 179.601 177.584 0.085 0.000 1.162 157 A CA 1.590 53.788 52.037 0.268 0.000 0.674 157 A CB -0.492 18.636 19.000 0.214 0.000 0.789 157 A HN 0.505 nan 8.150 nan 0.000 0.470 158 K N -0.560 119.873 120.400 0.056 0.000 2.186 158 K HA 0.077 4.402 4.320 0.008 0.000 0.202 158 K C 0.575 177.159 176.600 -0.025 0.000 1.052 158 K CA 0.269 56.567 56.287 0.018 0.000 0.965 158 K CB -0.650 31.864 32.500 0.025 0.000 0.746 158 K HN 0.571 nan 8.250 nan 0.000 0.457 159 L N 0.447 121.625 121.223 -0.076 0.000 2.468 159 L HA 0.266 4.611 4.340 0.008 0.000 0.254 159 L C 1.032 177.850 176.870 -0.087 0.000 1.171 159 L CA -0.788 53.998 54.840 -0.089 0.000 0.809 159 L CB -0.748 41.242 42.059 -0.115 0.000 1.155 159 L HN 0.002 nan 8.230 nan 0.000 0.473 160 T N -2.101 112.421 114.554 -0.054 0.000 2.619 160 T HA 0.148 4.502 4.350 0.008 0.000 0.330 160 T C 1.091 175.758 174.700 -0.055 0.000 1.037 160 T CA 0.057 62.137 62.100 -0.033 0.000 1.005 160 T CB 0.407 69.278 68.868 0.005 0.000 1.084 160 T HN 0.601 nan 8.240 nan 0.000 0.521 161 K N -0.127 120.253 120.400 -0.033 0.000 2.076 161 K HA 0.185 4.510 4.320 0.008 0.000 0.204 161 K C 2.663 179.228 176.600 -0.059 0.000 1.051 161 K CA 0.792 57.056 56.287 -0.039 0.000 0.949 161 K CB -0.359 32.132 32.500 -0.015 0.000 0.726 161 K HN 0.373 nan 8.250 nan 0.000 0.443 162 R N 1.163 121.622 120.500 -0.068 0.000 2.083 162 R HA -0.114 4.230 4.340 0.008 0.000 0.237 162 R C 2.019 178.225 176.300 -0.156 0.000 1.137 162 R CA 1.581 57.586 56.100 -0.159 0.000 0.951 162 R CB -0.383 29.760 30.300 -0.261 0.000 0.851 162 R HN 0.449 nan 8.270 nan 0.000 0.434 163 E N 0.296 120.451 120.200 -0.075 0.000 2.072 163 E HA -0.173 4.181 4.350 0.008 0.000 0.191 163 E C 2.177 178.717 176.600 -0.100 0.000 0.985 163 E CA 0.777 57.144 56.400 -0.054 0.000 0.801 163 E CB -0.039 29.648 29.700 -0.021 0.000 0.750 163 E HN 0.420 nan 8.360 nan 0.000 0.452 164 Q N 0.891 120.593 119.800 -0.163 0.000 1.985 164 Q HA -0.253 4.092 4.340 0.008 0.000 0.207 164 Q C 2.325 178.300 176.000 -0.041 0.000 0.996 164 Q CA 1.633 57.295 55.803 -0.235 0.000 0.851 164 Q CB -0.275 28.318 28.738 -0.242 0.000 0.921 164 Q HN 0.368 nan 8.270 nan 0.000 0.418 165 Q N 0.251 120.031 119.800 -0.033 0.000 2.096 165 Q HA -0.192 4.153 4.340 0.008 0.000 0.208 165 Q C 2.123 178.114 176.000 -0.014 0.000 0.993 165 Q CA 1.410 57.206 55.803 -0.012 0.000 0.862 165 Q CB -0.261 28.449 28.738 -0.046 0.000 0.915 165 Q HN 0.439 nan 8.270 nan 0.000 0.416 166 I N -0.319 120.223 120.570 -0.048 0.000 2.493 166 I HA -0.233 3.942 4.170 0.008 0.000 0.254 166 I C 2.050 178.189 176.117 0.036 0.000 1.160 166 I CA 0.497 61.777 61.300 -0.035 0.000 1.445 166 I CB -0.068 37.886 38.000 -0.076 0.000 1.086 166 I HN 0.225 nan 8.210 nan 0.000 0.433 167 I N 0.966 121.580 120.570 0.073 0.000 2.235 167 I HA -0.199 3.976 4.170 0.008 0.000 0.241 167 I C 2.364 178.596 176.117 0.192 0.000 1.085 167 I CA 1.522 62.923 61.300 0.167 0.000 1.378 167 I CB -0.382 37.757 38.000 0.231 0.000 1.076 167 I HN 0.026 nan 8.210 nan 0.000 0.415 168 K N 0.124 120.647 120.400 0.205 0.000 2.059 168 K HA -0.215 4.110 4.320 0.008 0.000 0.212 168 K C 2.041 178.697 176.600 0.094 0.000 1.050 168 K CA 1.781 58.168 56.287 0.165 0.000 0.927 168 K CB -0.580 32.012 32.500 0.153 0.000 0.714 168 K HN 0.336 nan 8.250 nan 0.000 0.447 169 L N 0.974 122.237 121.223 0.067 0.000 2.093 169 L HA -0.143 4.201 4.340 0.008 0.000 0.208 169 L C 2.516 179.415 176.870 0.049 0.000 1.085 169 L CA 0.613 55.475 54.840 0.037 0.000 0.755 169 L CB -0.504 41.558 42.059 0.006 0.000 0.904 169 L HN 0.257 nan 8.230 nan 0.000 0.435 170 L N 0.416 121.685 121.223 0.076 0.000 2.083 170 L HA -0.124 4.221 4.340 0.008 0.000 0.209 170 L C 2.191 179.114 176.870 0.089 0.000 1.083 170 L CA 1.908 56.803 54.840 0.092 0.000 0.752 170 L CB -0.806 41.336 42.059 0.138 0.000 0.899 170 L HN 0.335 nan 8.230 nan 0.000 0.433 171 G N -2.082 106.776 108.800 0.097 0.000 2.848 171 G HA2 -0.092 3.873 3.960 0.008 0.000 0.208 171 G HA3 -0.092 3.873 3.960 0.008 0.000 0.208 171 G C 1.324 176.246 174.900 0.037 0.000 1.152 171 G CA 0.462 45.604 45.100 0.070 0.000 0.789 171 G HN 0.415 nan 8.290 nan 0.000 0.531 172 S N -0.481 115.241 115.700 0.037 0.000 2.556 172 S HA 0.355 4.829 4.470 0.008 0.000 0.216 172 S C 1.800 176.413 174.600 0.022 0.000 0.970 172 S CA 0.563 58.777 58.200 0.022 0.000 0.912 172 S CB 0.385 63.596 63.200 0.019 0.000 0.790 172 S HN 1.009 nan 8.310 nan 0.000 0.504 173 G N 1.565 110.383 108.800 0.029 0.000 2.157 173 G HA2 -0.187 3.777 3.960 0.008 0.000 0.239 173 G HA3 -0.187 3.777 3.960 0.008 0.000 0.239 173 G C 0.245 175.162 174.900 0.028 0.000 0.982 173 G CA -0.136 44.980 45.100 0.028 0.000 0.650 173 G HN 0.840 nan 8.290 nan 0.000 0.527 174 A N 0.115 122.950 122.820 0.026 0.000 2.507 174 A HA 0.633 4.957 4.320 0.008 0.000 0.235 174 A C 1.096 178.694 177.584 0.024 0.000 1.070 174 A CA 1.319 53.367 52.037 0.019 0.000 0.768 174 A CB 0.418 19.423 19.000 0.009 0.000 1.011 174 A HN 1.773 nan 8.150 nan 0.000 0.502 175 S N 0.543 116.254 115.700 0.018 0.000 2.614 175 S HA 0.107 4.582 4.470 0.008 0.000 0.265 175 S C 1.355 175.966 174.600 0.019 0.000 1.303 175 S CA -0.381 57.832 58.200 0.022 0.000 1.000 175 S CB 0.288 63.498 63.200 0.017 0.000 0.935 175 S HN 0.724 nan 8.310 nan 0.000 0.551 176 N N 1.691 120.406 118.700 0.025 0.000 2.018 176 N HA -0.104 4.641 4.740 0.008 0.000 0.196 176 N C 1.551 177.063 175.510 0.004 0.000 1.043 176 N CA 1.902 54.964 53.050 0.019 0.000 0.856 176 N CB -0.766 37.737 38.487 0.027 0.000 1.042 176 N HN 0.615 nan 8.380 nan 0.000 0.423 177 I N 1.533 122.107 120.570 0.006 0.000 2.264 177 I HA -0.209 3.966 4.170 0.008 0.000 0.248 177 I C 2.037 178.147 176.117 -0.012 0.000 1.111 177 I CA 1.140 62.440 61.300 -0.000 0.000 1.382 177 I CB -0.249 37.754 38.000 0.006 0.000 1.060 177 I HN 0.236 nan 8.210 nan 0.000 0.418 178 E N 0.193 120.387 120.200 -0.010 0.000 2.106 178 E HA -0.178 4.177 4.350 0.008 0.000 0.192 178 E C 2.326 178.898 176.600 -0.046 0.000 0.984 178 E CA 1.129 57.516 56.400 -0.022 0.000 0.806 178 E CB -0.092 29.601 29.700 -0.011 0.000 0.750 178 E HN 0.493 nan 8.360 nan 0.000 0.458 179 I N 0.946 121.492 120.570 -0.040 0.000 2.233 179 I HA -0.222 3.953 4.170 0.008 0.000 0.243 179 I C 2.541 178.601 176.117 -0.096 0.000 1.093 179 I CA 0.776 62.039 61.300 -0.062 0.000 1.380 179 I CB -0.265 37.712 38.000 -0.038 0.000 1.067 179 I HN 0.061 nan 8.210 nan 0.000 0.413 180 A N 0.756 123.536 122.820 -0.067 0.000 1.892 180 A HA -0.290 4.034 4.320 0.008 0.000 0.218 180 A C 1.923 179.446 177.584 -0.102 0.000 1.188 180 A CA 2.460 54.458 52.037 -0.066 0.000 0.631 180 A CB -0.745 18.240 19.000 -0.025 0.000 0.822 180 A HN 0.362 nan 8.150 nan 0.000 0.447 181 D N -0.610 119.734 120.400 -0.095 0.000 2.178 181 D HA -0.071 4.574 4.640 0.008 0.000 0.202 181 D C 1.933 178.043 176.300 -0.317 0.000 0.974 181 D CA 1.122 55.057 54.000 -0.108 0.000 0.841 181 D CB -0.182 40.593 40.800 -0.042 0.000 0.953 181 D HN 0.482 nan 8.370 nan 0.000 0.478 182 K N -0.071 120.127 120.400 -0.336 0.000 2.155 182 K HA 0.079 4.403 4.320 0.008 0.000 0.203 182 K C 1.607 177.706 176.600 -0.834 0.000 1.052 182 K CA 0.488 56.481 56.287 -0.489 0.000 0.948 182 K CB 0.185 32.535 32.500 -0.251 0.000 0.728 182 K HN 0.200 nan 8.250 nan 0.000 0.448 183 L N 0.242 121.118 121.223 -0.578 0.000 2.628 183 L HA 0.193 4.537 4.340 0.008 0.000 0.229 183 L C -0.524 176.160 176.870 -0.310 0.000 1.137 183 L CA -0.298 54.275 54.840 -0.445 0.000 0.909 183 L CB -0.210 41.724 42.059 -0.208 0.000 1.137 183 L HN 0.100 nan 8.230 nan 0.000 0.470 184 F N -0.798 119.143 119.950 -0.013 0.000 2.688 184 F HA -0.231 4.301 4.527 0.008 0.000 0.276 184 F C -0.194 175.599 175.800 -0.011 0.000 1.034 184 F CA -0.207 57.787 58.000 -0.009 0.000 0.991 184 F CB -1.568 37.427 39.000 -0.007 0.000 1.119 184 F HN -0.075 nan 8.300 nan 0.000 0.837 185 V N -0.111 119.850 119.914 0.078 0.000 3.204 185 V HA 0.535 4.659 4.120 0.008 0.000 0.298 185 V C -0.117 175.995 176.094 0.029 0.000 1.328 185 V CA -0.633 61.694 62.300 0.044 0.000 1.035 185 V CB 2.278 34.100 31.823 -0.002 0.000 1.095 185 V HN 0.424 nan 8.190 nan 0.000 0.442 186 S N 0.844 116.563 115.700 0.031 0.000 2.576 186 S HA 0.090 4.564 4.470 0.008 0.000 0.272 186 S C 1.066 175.676 174.600 0.017 0.000 1.352 186 S CA 0.594 58.809 58.200 0.025 0.000 1.021 186 S CB 0.907 64.122 63.200 0.025 0.000 0.887 186 S HN 0.892 nan 8.310 nan 0.000 0.542 187 E N 2.034 122.242 120.200 0.014 0.000 2.106 187 E HA -0.158 4.196 4.350 0.008 0.000 0.192 187 E C 1.305 177.912 176.600 0.013 0.000 0.984 187 E CA 0.799 57.206 56.400 0.010 0.000 0.806 187 E CB -0.157 29.549 29.700 0.010 0.000 0.750 187 E HN 0.651 nan 8.360 nan 0.000 0.458 188 N N 0.152 118.859 118.700 0.012 0.000 2.188 188 N HA -0.098 4.647 4.740 0.008 0.000 0.184 188 N C 1.770 177.292 175.510 0.020 0.000 1.018 188 N CA 1.371 54.425 53.050 0.007 0.000 0.858 188 N CB -0.456 38.030 38.487 -0.001 0.000 0.989 188 N HN 0.142 nan 8.380 nan 0.000 0.426 189 T N 1.138 115.715 114.554 0.040 0.000 2.635 189 T HA -0.150 4.204 4.350 0.008 0.000 0.267 189 T C 2.082 176.879 174.700 0.162 0.000 1.040 189 T CA 1.596 63.753 62.100 0.096 0.000 1.156 189 T CB -0.684 68.235 68.868 0.085 0.000 0.863 189 T HN 0.150 nan 8.240 nan 0.000 0.430 190 V N 1.244 121.202 119.914 0.072 0.000 2.343 190 V HA -0.138 3.987 4.120 0.008 0.000 0.247 190 V C 2.396 178.517 176.094 0.044 0.000 1.051 190 V CA 2.166 64.491 62.300 0.043 0.000 1.036 190 V CB -0.567 31.249 31.823 -0.013 0.000 0.654 190 V HN 0.415 nan 8.190 nan 0.000 0.451 191 K N -0.611 119.801 120.400 0.021 0.000 2.074 191 K HA -0.194 4.130 4.320 0.008 0.000 0.209 191 K C 2.135 178.716 176.600 -0.032 0.000 1.048 191 K CA 2.245 58.529 56.287 -0.005 0.000 0.926 191 K CB -0.425 32.075 32.500 0.000 0.000 0.713 191 K HN 0.607 nan 8.250 nan 0.000 0.444 192 T N 0.021 114.561 114.554 -0.022 0.000 2.867 192 T HA -0.093 4.261 4.350 0.008 0.000 0.268 192 T C 1.488 176.124 174.700 -0.107 0.000 1.057 192 T CA 0.848 62.900 62.100 -0.081 0.000 1.136 192 T CB -0.211 68.595 68.868 -0.104 0.000 0.874 192 T HN 0.345 nan 8.240 nan 0.000 0.466 193 H N 0.583 119.596 119.070 -0.095 0.000 2.363 193 H HA 0.119 4.679 4.556 0.007 0.000 0.301 193 H C 2.328 177.539 175.328 -0.196 0.000 1.074 193 H CA 0.967 56.949 56.048 -0.110 0.000 1.354 193 H CB -0.183 29.527 29.762 -0.086 0.000 1.397 193 H HN 0.292 nan 8.280 nan 0.000 0.516 194 L N -0.166 120.966 121.223 -0.151 0.000 2.042 194 L HA -0.231 4.114 4.340 0.008 0.000 0.210 194 L C 2.615 178.878 176.870 -1.013 0.000 1.076 194 L CA 1.421 55.952 54.840 -0.516 0.000 0.749 194 L CB -0.572 41.216 42.059 -0.451 0.000 0.893 194 L HN 0.310 nan 8.230 nan 0.000 0.432 195 H N 0.429 119.081 119.070 -0.697 0.000 2.353 195 H HA -0.196 4.364 4.556 0.007 0.000 0.298 195 H C 2.042 177.164 175.328 -0.345 0.000 1.103 195 H CA 2.391 58.134 56.048 -0.509 0.000 1.293 195 H CB 0.004 29.623 29.762 -0.239 0.000 1.372 195 H HN 0.389 nan 8.280 nan 0.000 0.501 196 N N -0.798 117.795 118.700 -0.178 0.000 2.216 196 N HA -0.107 4.638 4.740 0.008 0.000 0.183 196 N C 1.743 177.156 175.510 -0.161 0.000 1.017 196 N CA 1.005 53.975 53.050 -0.134 0.000 0.861 196 N CB 0.182 38.609 38.487 -0.101 0.000 0.986 196 N HN 0.122 nan 8.380 nan 0.000 0.428 197 V N 1.073 120.866 119.914 -0.202 0.000 2.759 197 V HA -0.126 3.999 4.120 0.008 0.000 0.256 197 V C 0.870 176.961 176.094 -0.004 0.000 1.080 197 V CA 1.063 63.294 62.300 -0.114 0.000 1.101 197 V CB -0.620 31.155 31.823 -0.080 0.000 0.698 197 V HN 0.263 nan 8.190 nan 0.000 0.477 198 F N 1.282 121.121 119.950 -0.185 0.000 2.772 198 F HA 0.189 4.720 4.527 0.006 0.000 0.302 198 F C 0.634 176.286 175.800 -0.247 0.000 1.225 198 F CA -0.090 57.770 58.000 -0.233 0.000 1.429 198 F CB -1.260 37.603 39.000 -0.228 0.000 1.104 198 F HN 0.232 nan 8.300 nan 0.000 0.550 199 K N -1.009 119.355 120.400 -0.059 0.000 2.550 199 K HA 0.203 4.527 4.320 0.008 0.000 0.252 199 K C 0.265 176.801 176.600 -0.107 0.000 0.943 199 K CA -0.552 55.673 56.287 -0.103 0.000 0.806 199 K CB 2.059 34.504 32.500 -0.092 0.000 1.289 199 K HN -0.220 nan 8.250 nan 0.000 0.435 200 K N 2.989 123.320 120.400 -0.115 0.000 2.458 200 K HA 0.206 4.531 4.320 0.008 0.000 0.194 200 K C 1.009 177.481 176.600 -0.214 0.000 1.024 200 K CA 0.219 56.431 56.287 -0.124 0.000 1.108 200 K CB 0.061 32.514 32.500 -0.077 0.000 0.846 200 K HN 0.687 nan 8.250 nan 0.000 0.518 201 I N 1.352 121.715 120.570 -0.345 0.000 2.147 201 I HA -0.421 3.754 4.170 0.008 0.000 0.245 201 I C 0.650 176.464 176.117 -0.504 0.000 1.059 201 I CA 2.011 62.889 61.300 -0.703 0.000 1.320 201 I CB -0.304 37.227 38.000 -0.782 0.000 1.021 201 I HN 0.566 nan 8.210 nan 0.000 0.415 202 N N -1.271 117.250 118.700 -0.300 0.000 2.999 202 N HA -0.130 4.615 4.740 0.008 0.000 0.242 202 N C 0.030 175.401 175.510 -0.230 0.000 1.016 202 N CA 0.370 53.293 53.050 -0.211 0.000 0.894 202 N CB -0.675 37.715 38.487 -0.162 0.000 1.113 202 N HN 0.434 nan 8.380 nan 0.000 0.555 203 A N 0.775 123.407 122.820 -0.314 0.000 2.404 203 A HA 0.217 4.541 4.320 0.008 0.000 0.273 203 A C 1.144 178.494 177.584 -0.390 0.000 1.144 203 A CA 0.024 51.820 52.037 -0.401 0.000 0.806 203 A CB 0.438 19.044 19.000 -0.656 0.000 1.080 203 A HN 0.358 nan 8.150 nan 0.000 0.509 204 K N 1.135 121.368 120.400 -0.278 0.000 2.365 204 K HA -0.075 4.250 4.320 0.008 0.000 0.199 204 K C 0.079 176.538 176.600 -0.235 0.000 1.045 204 K CA 1.353 57.511 56.287 -0.215 0.000 0.962 204 K CB -0.139 32.261 32.500 -0.166 0.000 0.759 204 K HN 0.966 nan 8.250 nan 0.000 0.469 205 N N -2.206 116.268 118.700 -0.377 0.000 3.179 205 N HA 0.055 4.799 4.740 0.008 0.000 0.250 205 N C -0.028 175.146 175.510 -0.561 0.000 1.507 205 N CA -0.911 51.926 53.050 -0.356 0.000 0.883 205 N CB 0.613 39.026 38.487 -0.124 0.000 1.435 205 N HN -0.302 nan 8.380 nan 0.000 0.532 206 R N -0.829 119.520 120.500 -0.251 0.000 2.081 206 R HA -0.009 4.336 4.340 0.008 0.000 0.235 206 R C 1.304 177.553 176.300 -0.085 0.000 1.131 206 R CA 1.220 57.269 56.100 -0.085 0.000 0.960 206 R CB -0.470 29.910 30.300 0.133 0.000 0.856 206 R HN 0.563 nan 8.270 nan 0.000 0.436 207 L N 1.516 122.700 121.223 -0.064 0.000 1.990 207 L HA -0.244 4.101 4.340 0.008 0.000 0.213 207 L C 2.413 179.249 176.870 -0.058 0.000 1.072 207 L CA 1.886 56.703 54.840 -0.038 0.000 0.755 207 L CB -0.555 41.497 42.059 -0.012 0.000 0.889 207 L HN 0.277 nan 8.230 nan 0.000 0.432 208 Q N -1.426 118.319 119.800 -0.093 0.000 2.152 208 Q HA -0.240 4.105 4.340 0.008 0.000 0.206 208 Q C 2.128 178.109 176.000 -0.032 0.000 0.985 208 Q CA 1.741 57.504 55.803 -0.066 0.000 0.863 208 Q CB -0.256 28.412 28.738 -0.116 0.000 0.904 208 Q HN 0.690 nan 8.270 nan 0.000 0.422 209 A N 0.872 123.611 122.820 -0.134 0.000 1.930 209 A HA -0.103 4.222 4.320 0.008 0.000 0.215 209 A C 2.017 179.709 177.584 0.179 0.000 1.176 209 A CA 1.000 53.036 52.037 -0.002 0.000 0.632 209 A CB -0.469 18.456 19.000 -0.126 0.000 0.819 209 A HN 0.440 nan 8.150 nan 0.000 0.445 210 L N -2.560 118.718 121.223 0.091 0.000 2.478 210 L HA 0.229 4.573 4.340 0.008 0.000 0.223 210 L C 1.719 178.608 176.870 0.032 0.000 1.140 210 L CA 1.191 56.082 54.840 0.085 0.000 0.842 210 L CB -0.215 41.874 42.059 0.050 0.000 0.953 210 L HN 0.242 nan 8.230 nan 0.000 0.452 211 I N -1.663 118.915 120.570 0.013 0.000 3.030 211 I HA -0.062 4.112 4.170 0.008 0.000 0.270 211 I C 2.044 178.201 176.117 0.068 0.000 1.211 211 I CA 0.573 61.843 61.300 -0.050 0.000 1.479 211 I CB -0.103 37.831 38.000 -0.110 0.000 1.105 211 I HN 0.457 nan 8.210 nan 0.000 0.447 212 W N 1.873 123.153 121.300 -0.034 0.000 2.453 212 W HA -0.033 4.631 4.660 0.007 0.000 0.289 212 W C 2.452 178.979 176.519 0.013 0.000 1.215 212 W CA 1.499 58.843 57.345 -0.002 0.000 1.297 212 W CB 0.025 29.486 29.460 0.001 0.000 1.113 212 W HN 0.040 nan 8.180 nan 0.000 0.551 213 A N 0.695 123.627 122.820 0.186 0.000 1.855 213 A HA -0.172 4.153 4.320 0.008 0.000 0.215 213 A C 1.923 179.452 177.584 -0.091 0.000 1.191 213 A CA 1.864 53.928 52.037 0.045 0.000 0.613 213 A CB -0.779 18.337 19.000 0.195 0.000 0.829 213 A HN 0.296 nan 8.150 nan 0.000 0.442 214 K N -0.738 119.636 120.400 -0.042 0.000 2.211 214 K HA -0.165 4.160 4.320 0.008 0.000 0.204 214 K C 1.448 177.998 176.600 -0.083 0.000 1.047 214 K CA 1.551 57.806 56.287 -0.052 0.000 0.935 214 K CB -0.146 32.330 32.500 -0.039 0.000 0.728 214 K HN 0.465 nan 8.250 nan 0.000 0.452 215 N N 0.002 118.621 118.700 -0.134 0.000 2.254 215 N HA 0.031 4.776 4.740 0.008 0.000 0.190 215 N C -0.665 174.678 175.510 -0.278 0.000 1.107 215 N CA 0.036 52.997 53.050 -0.148 0.000 0.869 215 N CB 0.494 38.925 38.487 -0.094 0.000 0.983 215 N HN 0.070 nan 8.380 nan 0.000 0.487 216 N N 0.000 118.438 118.700 -0.436 0.000 1.763 216 N HA 0.000 4.745 4.740 0.008 0.000 0.220 216 N CA 0.000 52.701 53.050 -0.582 0.000 0.885 216 N CB 0.000 37.841 38.487 -1.076 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667