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 2xux_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.919 175.900 0.031 0.000 1.272 3 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 3 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 4 R N 1.149 121.757 120.500 0.179 0.000 3.045 4 R HA 0.800 5.141 4.340 0.000 0.000 0.245 4 R C -1.717 174.637 176.300 0.089 0.000 1.333 4 R CA -1.181 54.975 56.100 0.092 0.000 1.036 4 R CB 2.503 32.826 30.300 0.038 0.000 1.340 4 R HN 0.795 nan 8.270 nan 0.000 0.488 5 L N 1.347 122.589 121.223 0.031 0.000 4.439 5 L HA 0.137 4.477 4.340 0.000 0.000 0.261 5 L C -1.504 175.318 176.870 -0.080 0.000 1.052 5 L CA -0.496 54.360 54.840 0.027 0.000 1.191 5 L CB 1.406 43.527 42.059 0.103 0.000 1.969 5 L HN 0.510 nan 8.230 nan 0.000 0.580 6 K N 3.325 123.653 120.400 -0.120 0.000 2.322 6 K HA 0.755 5.075 4.320 0.000 0.000 0.283 6 K C -0.362 175.896 176.600 -0.570 0.000 1.042 6 K CA 0.562 56.675 56.287 -0.290 0.000 0.958 6 K CB 1.317 33.693 32.500 -0.207 0.000 0.984 6 K HN 0.608 nan 8.250 nan 0.000 0.473 7 A N 3.645 125.994 122.820 -0.784 0.000 2.556 7 A HA 0.706 5.026 4.320 0.000 0.000 0.294 7 A C -1.820 175.131 177.584 -1.055 0.000 1.091 7 A CA -0.747 50.717 52.037 -0.955 0.000 0.704 7 A CB 0.769 19.462 19.000 -0.512 0.000 1.300 7 A HN 0.628 nan 8.150 nan 0.000 0.406 8 Y N -0.708 119.442 120.300 -0.251 0.000 2.609 8 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 8 Y C -0.747 175.284 175.900 0.218 0.000 1.058 8 Y CA -1.251 56.785 58.100 -0.107 0.000 1.055 8 Y CB 0.797 39.135 38.460 -0.203 0.000 1.292 8 Y HN 0.569 nan 8.280 nan 0.000 0.476 9 Y N 0.977 121.415 120.300 0.230 0.000 2.301 9 Y HA 0.477 5.027 4.550 0.000 0.000 0.328 9 Y C 0.358 176.442 175.900 0.308 0.000 1.242 9 Y CA -1.523 56.697 58.100 0.199 0.000 1.323 9 Y CB 0.891 39.420 38.460 0.115 0.000 1.266 9 Y HN 0.432 nan 8.280 nan 0.000 0.527 10 R N 1.141 121.863 120.500 0.371 0.000 2.562 10 R HA 0.253 4.594 4.340 0.000 0.000 0.298 10 R C 0.034 176.405 176.300 0.118 0.000 0.961 10 R CA -0.465 55.749 56.100 0.190 0.000 0.881 10 R CB 1.200 31.565 30.300 0.108 0.000 1.159 10 R HN 0.661 nan 8.270 nan 0.000 0.450 11 E N 1.421 121.662 120.200 0.068 0.000 2.112 11 E HA 0.125 4.475 4.350 0.000 0.000 0.190 11 E C 0.409 177.025 176.600 0.027 0.000 0.979 11 E CA 0.863 57.295 56.400 0.054 0.000 0.814 11 E CB 0.341 30.064 29.700 0.038 0.000 0.762 11 E HN 0.883 nan 8.360 nan 0.000 0.460 12 G N 0.605 109.408 108.800 0.005 0.000 2.905 12 G HA2 -0.128 3.832 3.960 0.000 0.000 0.210 12 G HA3 -0.128 3.832 3.960 0.000 0.000 0.210 12 G C -0.900 173.991 174.900 -0.016 0.000 0.991 12 G CA -0.569 44.529 45.100 -0.003 0.000 1.210 12 G HN 0.062 nan 8.290 nan 0.000 0.602 13 E N 1.041 121.219 120.200 -0.038 0.000 2.432 13 E HA 0.383 4.733 4.350 0.000 0.000 0.272 13 E C 0.037 176.603 176.600 -0.057 0.000 0.937 13 E CA -0.912 55.464 56.400 -0.039 0.000 0.812 13 E CB 0.936 30.615 29.700 -0.035 0.000 1.377 13 E HN 0.503 nan 8.360 nan 0.000 0.399 14 K N 1.466 121.839 120.400 -0.044 0.000 3.549 14 K HA -0.108 4.212 4.320 0.000 0.000 0.275 14 K C -2.116 174.449 176.600 -0.058 0.000 1.060 14 K CA 0.196 56.455 56.287 -0.047 0.000 0.812 14 K CB -0.843 31.627 32.500 -0.050 0.000 1.374 14 K HN 0.382 nan 8.250 nan 0.000 0.455 15 P HA -0.201 nan 4.420 nan 0.000 0.229 15 P C 0.856 178.139 177.300 -0.029 0.000 1.150 15 P CA 1.606 64.683 63.100 -0.039 0.000 0.765 15 P CB 0.231 31.933 31.700 0.003 0.000 0.783 16 S N -1.552 114.131 115.700 -0.028 0.000 2.517 16 S HA 0.300 4.770 4.470 0.000 0.000 0.214 16 S C 1.939 176.523 174.600 -0.026 0.000 0.991 16 S CA 0.307 58.495 58.200 -0.021 0.000 0.906 16 S CB -0.504 62.687 63.200 -0.016 0.000 0.789 16 S HN 0.085 nan 8.310 nan 0.000 0.513 17 A N 1.075 123.871 122.820 -0.040 0.000 2.169 17 A HA 0.401 4.721 4.320 0.000 0.000 0.212 17 A C 1.755 179.309 177.584 -0.051 0.000 1.153 17 A CA 0.422 52.434 52.037 -0.041 0.000 0.756 17 A CB -0.427 18.546 19.000 -0.046 0.000 0.813 17 A HN 0.447 nan 8.150 nan 0.000 0.471 18 L N -0.439 120.741 121.223 -0.072 0.000 2.209 18 L HA 0.081 4.421 4.340 0.000 0.000 0.207 18 L C 2.378 179.242 176.870 -0.010 0.000 1.094 18 L CA 1.135 55.926 54.840 -0.082 0.000 0.790 18 L CB -0.833 41.118 42.059 -0.181 0.000 0.932 18 L HN 0.272 nan 8.230 nan 0.000 0.447 19 R N 0.651 121.147 120.500 -0.006 0.000 2.088 19 R HA -0.186 4.154 4.340 0.000 0.000 0.232 19 R C 2.329 178.638 176.300 0.014 0.000 1.136 19 R CA 2.007 58.113 56.100 0.011 0.000 0.926 19 R CB -0.597 29.706 30.300 0.005 0.000 0.837 19 R HN 0.438 nan 8.270 nan 0.000 0.429 20 R N 0.765 121.268 120.500 0.004 0.000 2.115 20 R HA 0.045 4.386 4.340 0.000 0.000 0.230 20 R C 2.231 178.536 176.300 0.008 0.000 1.111 20 R CA 1.188 57.291 56.100 0.006 0.000 0.976 20 R CB -0.507 29.792 30.300 -0.001 0.000 0.870 20 R HN 0.148 nan 8.270 nan 0.000 0.445 21 A N 0.660 123.483 122.820 0.004 0.000 1.834 21 A HA 0.053 4.373 4.320 0.000 0.000 0.216 21 A C 2.140 179.741 177.584 0.027 0.000 1.203 21 A CA 1.994 54.036 52.037 0.008 0.000 0.621 21 A CB -0.824 18.177 19.000 0.001 0.000 0.841 21 A HN 0.603 nan 8.150 nan 0.000 0.446 22 G N -2.661 106.167 108.800 0.047 0.000 3.827 22 G HA2 0.084 4.044 3.960 0.000 0.000 0.218 22 G HA3 0.084 4.044 3.960 0.000 0.000 0.218 22 G C 0.193 175.149 174.900 0.094 0.000 0.892 22 G CA 0.136 45.273 45.100 0.062 0.000 0.857 22 G HN 0.450 nan 8.290 nan 0.000 0.508 23 K N 0.376 120.856 120.400 0.133 0.000 2.118 23 K HA 0.701 5.021 4.320 0.000 0.000 0.254 23 K C -0.820 175.894 176.600 0.189 0.000 0.961 23 K CA -0.689 55.731 56.287 0.221 0.000 0.876 23 K CB 2.575 35.354 32.500 0.466 0.000 1.077 23 K HN 0.101 nan 8.250 nan 0.000 0.440 24 L N 4.867 126.192 121.223 0.169 0.000 2.264 24 L HA 0.364 4.704 4.340 0.000 0.000 0.287 24 L C -2.265 174.653 176.870 0.080 0.000 1.039 24 L CA -2.107 52.758 54.840 0.040 0.000 0.829 24 L CB 1.006 42.981 42.059 -0.140 0.000 1.211 24 L HN 0.411 nan 8.230 nan 0.000 0.427 25 P HA 0.154 nan 4.420 nan 0.000 0.268 25 P C -0.538 176.704 177.300 -0.096 0.000 1.205 25 P CA 0.084 63.223 63.100 0.065 0.000 0.771 25 P CB 1.567 33.298 31.700 0.052 0.000 0.858 26 G N 0.801 109.551 108.800 -0.084 0.000 3.302 26 G HA2 0.640 4.600 3.960 0.000 0.000 0.170 26 G HA3 0.640 4.600 3.960 0.000 0.000 0.170 26 G C -0.936 173.796 174.900 -0.279 0.000 1.119 26 G CA -0.710 44.237 45.100 -0.254 0.000 0.826 26 G HN 0.645 nan 8.290 nan 0.000 0.646 27 V N -0.532 119.339 119.914 -0.072 0.000 2.567 27 V HA 0.395 4.515 4.120 0.000 0.000 0.248 27 V C -1.831 174.230 176.094 -0.056 0.000 1.849 27 V CA -0.240 62.049 62.300 -0.018 0.000 0.767 27 V CB 0.693 32.531 31.823 0.026 0.000 1.318 27 V HN 1.246 nan 8.190 nan 0.000 0.499 28 M N 7.679 127.242 119.600 -0.062 0.000 2.664 28 M HA 1.067 5.547 4.480 0.000 0.000 0.314 28 M C -0.504 175.718 176.300 -0.129 0.000 1.200 28 M CA -0.193 54.999 55.300 -0.180 0.000 0.916 28 M CB 1.608 34.181 32.600 -0.045 0.000 1.717 28 M HN 1.183 nan 8.290 nan 0.000 0.470 29 Y N -2.591 117.784 120.300 0.125 0.000 2.989 29 Y HA 0.811 5.361 4.550 0.000 0.000 0.301 29 Y C -1.164 174.840 175.900 0.174 0.000 1.694 29 Y CA -1.409 56.743 58.100 0.087 0.000 1.088 29 Y CB 0.614 39.085 38.460 0.019 0.000 2.191 29 Y HN 1.102 nan 8.280 nan 0.000 0.409 30 N N -0.866 118.107 118.700 0.455 0.000 4.387 30 N HA 0.016 4.756 4.740 0.000 0.000 0.221 30 N C -0.762 174.805 175.510 0.096 0.000 1.261 30 N CA -0.393 52.884 53.050 0.379 0.000 0.772 30 N CB 0.549 39.243 38.487 0.345 0.000 1.524 30 N HN 0.804 nan 8.380 nan 0.000 0.440 31 R N -0.264 120.223 120.500 -0.021 0.000 2.371 31 R HA -0.053 4.287 4.340 0.000 0.000 0.226 31 R C 0.883 177.094 176.300 -0.148 0.000 1.132 31 R CA 1.355 57.370 56.100 -0.143 0.000 1.027 31 R CB -0.559 29.617 30.300 -0.207 0.000 0.848 31 R HN 0.483 nan 8.270 nan 0.000 0.479 32 H N -0.422 118.696 119.070 0.080 0.000 2.336 32 H HA 0.256 4.812 4.556 0.000 0.000 0.307 32 H C 0.110 175.468 175.328 0.050 0.000 1.056 32 H CA -0.002 56.078 56.048 0.053 0.000 1.471 32 H CB -0.238 29.554 29.762 0.051 0.000 1.502 32 H HN 0.009 nan 8.280 nan 0.000 0.630 33 L N 2.273 123.624 121.223 0.213 0.000 2.342 33 L HA 0.359 4.699 4.340 0.000 0.000 0.271 33 L C -0.301 176.651 176.870 0.137 0.000 1.008 33 L CA -0.602 54.319 54.840 0.133 0.000 0.818 33 L CB 1.661 43.781 42.059 0.101 0.000 1.296 33 L HN 0.339 nan 8.230 nan 0.000 0.427 34 N N 3.598 122.360 118.700 0.104 0.000 2.454 34 N HA 0.432 5.173 4.740 0.000 0.000 0.291 34 N C -1.591 173.951 175.510 0.054 0.000 1.079 34 N CA -0.618 52.524 53.050 0.152 0.000 0.893 34 N CB 1.842 40.432 38.487 0.173 0.000 1.512 34 N HN 0.455 nan 8.380 nan 0.000 0.497 35 R N 2.058 122.554 120.500 -0.007 0.000 2.575 35 R HA 0.288 4.628 4.340 0.000 0.000 0.293 35 R C -0.347 175.899 176.300 -0.090 0.000 0.983 35 R CA -0.607 55.426 56.100 -0.112 0.000 0.887 35 R CB 1.998 32.105 30.300 -0.322 0.000 1.184 35 R HN 0.720 nan 8.270 nan 0.000 0.445 36 K N 1.008 121.377 120.400 -0.051 0.000 2.270 36 K HA 0.459 4.779 4.320 0.000 0.000 0.276 36 K C 0.436 177.046 176.600 0.017 0.000 1.023 36 K CA -0.604 55.687 56.287 0.007 0.000 0.955 36 K CB 0.963 33.486 32.500 0.037 0.000 0.975 36 K HN 0.340 nan 8.250 nan 0.000 0.471 37 V N -1.076 118.885 119.914 0.078 0.000 3.069 37 V HA 0.744 4.864 4.120 0.000 0.000 0.312 37 V C -1.670 174.617 176.094 0.322 0.000 1.369 37 V CA -0.905 61.507 62.300 0.186 0.000 1.047 37 V CB 1.138 32.993 31.823 0.054 0.000 1.098 37 V HN 1.118 nan 8.190 nan 0.000 0.473 38 Y N -0.763 119.593 120.300 0.094 0.000 2.661 38 Y HA 0.826 5.376 4.550 0.000 0.000 0.339 38 Y C -1.397 174.590 175.900 0.145 0.000 1.186 38 Y CA -0.720 57.439 58.100 0.099 0.000 1.137 38 Y CB 0.663 39.185 38.460 0.103 0.000 1.354 38 Y HN 1.620 nan 8.280 nan 0.000 0.469 39 V N -0.959 118.966 119.914 0.019 0.000 3.130 39 V HA 0.625 4.745 4.120 0.000 0.000 0.310 39 V C -0.875 175.275 176.094 0.095 0.000 1.158 39 V CA -0.786 61.495 62.300 -0.031 0.000 1.029 39 V CB 2.035 33.876 31.823 0.030 0.000 1.057 39 V HN 0.999 nan 8.190 nan 0.000 0.436 40 D N 0.235 120.719 120.400 0.139 0.000 2.339 40 D HA 0.342 4.982 4.640 0.000 0.000 0.245 40 D C 0.986 177.382 176.300 0.159 0.000 1.115 40 D CA -0.042 54.052 54.000 0.157 0.000 0.917 40 D CB 1.817 42.713 40.800 0.161 0.000 1.192 40 D HN 0.630 nan 8.370 nan 0.000 0.428 41 L N 2.785 124.094 121.223 0.142 0.000 1.961 41 L HA -0.152 4.188 4.340 0.000 0.000 0.209 41 L C 2.567 179.578 176.870 0.236 0.000 1.075 41 L CA 0.788 55.733 54.840 0.176 0.000 0.749 41 L CB -0.707 41.427 42.059 0.125 0.000 0.890 41 L HN 0.364 nan 8.230 nan 0.000 0.433 42 V N 1.308 121.320 119.914 0.162 0.000 2.230 42 V HA -0.411 3.709 4.120 0.000 0.000 0.256 42 V C 2.439 178.621 176.094 0.147 0.000 1.064 42 V CA 2.820 65.200 62.300 0.134 0.000 1.050 42 V CB -0.669 31.212 31.823 0.097 0.000 0.666 42 V HN 0.793 nan 8.190 nan 0.000 0.457 43 E N -1.122 119.165 120.200 0.146 0.000 2.333 43 E HA -0.255 4.095 4.350 0.000 0.000 0.198 43 E C 1.957 178.663 176.600 0.177 0.000 1.007 43 E CA 1.949 58.429 56.400 0.133 0.000 0.845 43 E CB -0.555 29.214 29.700 0.116 0.000 0.766 43 E HN 0.778 nan 8.360 nan 0.000 0.507 44 F N 1.286 121.293 119.950 0.095 0.000 2.446 44 F HA 0.109 4.636 4.527 0.000 0.000 0.292 44 F C 1.677 177.569 175.800 0.153 0.000 1.096 44 F CA 0.591 58.661 58.000 0.117 0.000 1.438 44 F CB 0.305 39.352 39.000 0.078 0.000 1.107 44 F HN -0.147 nan 8.300 nan 0.000 0.546 45 D N 1.001 121.540 120.400 0.232 0.000 2.077 45 D HA -0.206 4.434 4.640 0.000 0.000 0.196 45 D C 2.152 178.467 176.300 0.025 0.000 0.986 45 D CA 1.319 55.410 54.000 0.152 0.000 0.829 45 D CB -0.300 40.607 40.800 0.179 0.000 0.983 45 D HN 0.249 nan 8.370 nan 0.000 0.453 46 K N 0.064 120.495 120.400 0.052 0.000 2.242 46 K HA -0.166 4.154 4.320 0.000 0.000 0.206 46 K C 1.620 178.232 176.600 0.020 0.000 1.045 46 K CA 1.194 57.501 56.287 0.033 0.000 0.930 46 K CB 0.148 32.675 32.500 0.045 0.000 0.726 46 K HN 0.077 nan 8.250 nan 0.000 0.462 47 V N -0.431 119.480 119.914 -0.005 0.000 2.908 47 V HA -0.063 4.057 4.120 0.000 0.000 0.240 47 V C 1.680 177.737 176.094 -0.061 0.000 1.117 47 V CA 0.634 62.961 62.300 0.045 0.000 1.133 47 V CB -0.401 31.480 31.823 0.097 0.000 0.857 47 V HN 0.226 nan 8.190 nan 0.000 0.478 48 F N 1.482 121.145 119.950 -0.478 0.000 2.171 48 F HA -0.079 4.448 4.527 0.000 0.000 0.300 48 F C 2.565 178.210 175.800 -0.259 0.000 1.090 48 F CA 1.432 59.104 58.000 -0.547 0.000 1.293 48 F CB -0.240 38.112 39.000 -1.080 0.000 1.013 48 F HN -0.071 nan 8.300 nan 0.000 0.486 49 R N 0.475 120.891 120.500 -0.141 0.000 2.112 49 R HA -0.200 4.140 4.340 0.000 0.000 0.242 49 R C 2.069 178.267 176.300 -0.169 0.000 1.137 49 R CA 2.018 58.049 56.100 -0.114 0.000 0.944 49 R CB -0.926 29.361 30.300 -0.021 0.000 0.857 49 R HN 0.468 nan 8.270 nan 0.000 0.435 50 Q N -1.022 118.718 119.800 -0.100 0.000 1.808 50 Q HA 0.111 4.451 4.340 0.000 0.000 0.286 50 Q C 2.109 178.043 176.000 -0.110 0.000 0.955 50 Q CA 0.549 56.322 55.803 -0.049 0.000 0.877 50 Q CB -0.385 28.391 28.738 0.064 0.000 0.917 50 Q HN 0.261 nan 8.270 nan 0.000 0.436 51 A N 1.057 123.857 122.820 -0.034 0.000 1.888 51 A HA -0.405 3.915 4.320 0.000 0.000 0.249 51 A C 1.543 178.951 177.584 -0.293 0.000 2.120 51 A CA 2.705 54.554 52.037 -0.315 0.000 0.772 51 A CB -1.453 17.197 19.000 -0.583 0.000 0.844 51 A HN 0.574 nan 8.150 nan 0.000 0.525 52 S N -1.557 113.859 115.700 -0.474 0.000 4.054 52 S HA -0.300 4.170 4.470 0.000 0.000 0.618 52 S C 0.643 175.033 174.600 -0.349 0.000 2.026 52 S CA 2.680 60.447 58.200 -0.722 0.000 4.205 52 S CB -1.648 61.197 63.200 -0.592 0.000 0.233 52 S HN 2.009 nan 8.310 nan 0.000 0.612 53 I N -0.764 119.540 120.570 -0.443 0.000 3.326 53 I HA 0.542 4.712 4.170 0.000 0.000 0.336 53 I C 0.660 176.541 176.117 -0.394 0.000 1.543 53 I CA -0.601 60.533 61.300 -0.277 0.000 1.013 53 I CB 0.284 38.197 38.000 -0.145 0.000 1.468 53 I HN 0.481 nan 8.210 nan 0.000 0.515 54 H N -0.724 118.348 119.070 0.003 0.000 2.373 54 H HA 0.365 4.921 4.556 0.000 0.000 0.290 54 H C 0.155 175.486 175.328 0.004 0.000 0.989 54 H CA 0.234 56.307 56.048 0.042 0.000 1.250 54 H CB 0.335 30.154 29.762 0.095 0.000 1.477 54 H HN 0.392 nan 8.280 nan 0.000 0.551 55 H N 1.581 120.635 119.070 -0.026 0.000 2.467 55 H HA 0.253 4.809 4.556 0.000 0.000 0.326 55 H C -0.110 175.070 175.328 -0.246 0.000 1.094 55 H CA -0.470 55.494 56.048 -0.140 0.000 1.253 55 H CB 2.165 31.792 29.762 -0.224 0.000 1.439 55 H HN -0.105 nan 8.280 nan 0.000 0.479 56 V N 4.885 124.742 119.914 -0.095 0.000 3.096 56 V HA -0.036 4.084 4.120 0.000 0.000 0.306 56 V C 0.496 176.563 176.094 -0.045 0.000 1.088 56 V CA 0.133 62.397 62.300 -0.059 0.000 1.129 56 V CB 0.620 32.422 31.823 -0.035 0.000 1.014 56 V HN 0.464 nan 8.190 nan 0.000 0.486 57 I N 2.068 122.653 120.570 0.025 0.000 2.465 57 I HA 0.370 4.540 4.170 0.000 0.000 0.291 57 I C -0.278 175.893 176.117 0.089 0.000 1.014 57 I CA -0.153 61.202 61.300 0.091 0.000 1.093 57 I CB 1.930 40.017 38.000 0.144 0.000 1.267 57 I HN 0.254 nan 8.210 nan 0.000 0.431 58 V N 7.020 126.990 119.914 0.093 0.000 2.432 58 V HA 0.366 4.486 4.120 0.000 0.000 0.275 58 V C 0.129 176.222 176.094 -0.002 0.000 1.043 58 V CA -0.555 61.768 62.300 0.038 0.000 0.925 58 V CB 1.074 32.923 31.823 0.043 0.000 0.985 58 V HN 0.437 nan 8.190 nan 0.000 0.466 59 L N 4.974 126.156 121.223 -0.068 0.000 2.325 59 L HA 0.513 4.853 4.340 0.000 0.000 0.279 59 L C 0.292 177.093 176.870 -0.116 0.000 1.054 59 L CA -0.152 54.604 54.840 -0.140 0.000 0.804 59 L CB 1.128 43.006 42.059 -0.301 0.000 1.200 59 L HN 0.615 nan 8.230 nan 0.000 0.436 60 E N 4.399 124.521 120.200 -0.131 0.000 2.155 60 E HA 0.492 4.842 4.350 0.000 0.000 0.264 60 E C -1.188 175.307 176.600 -0.175 0.000 0.886 60 E CA -0.432 55.898 56.400 -0.117 0.000 0.752 60 E CB 1.881 31.528 29.700 -0.089 0.000 1.133 60 E HN 0.398 nan 8.360 nan 0.000 0.414 61 L N 3.280 124.417 121.223 -0.144 0.000 2.334 61 L HA 0.363 4.704 4.340 0.000 0.000 0.270 61 L C -1.705 175.044 176.870 -0.201 0.000 1.018 61 L CA -2.375 52.355 54.840 -0.184 0.000 0.811 61 L CB 1.172 43.190 42.059 -0.069 0.000 1.271 61 L HN 0.269 nan 8.230 nan 0.000 0.443 62 P HA -0.145 nan 4.420 nan 0.000 0.227 62 P C -0.158 177.021 177.300 -0.201 0.000 1.145 62 P CA 1.090 64.057 63.100 -0.221 0.000 0.769 62 P CB -0.010 31.539 31.700 -0.251 0.000 0.769 63 D N -2.227 118.047 120.400 -0.210 0.000 2.615 63 D HA 0.194 4.834 4.640 0.000 0.000 0.236 63 D C 1.454 177.724 176.300 -0.051 0.000 1.233 63 D CA 0.133 54.068 54.000 -0.109 0.000 0.829 63 D CB -0.140 40.615 40.800 -0.075 0.000 1.024 63 D HN 0.126 nan 8.370 nan 0.000 0.490 64 G N 1.559 110.325 108.800 -0.055 0.000 2.674 64 G HA2 -0.383 3.577 3.960 0.000 0.000 0.236 64 G HA3 -0.383 3.577 3.960 0.000 0.000 0.236 64 G C 0.484 175.368 174.900 -0.028 0.000 1.178 64 G CA 0.228 45.307 45.100 -0.035 0.000 0.721 64 G HN 0.474 nan 8.290 nan 0.000 0.515 65 Q N 0.770 120.560 119.800 -0.016 0.000 2.354 65 Q HA 0.388 4.728 4.340 0.000 0.000 0.310 65 Q C 0.391 176.378 176.000 -0.023 0.000 1.104 65 Q CA 1.050 56.849 55.803 -0.006 0.000 0.968 65 Q CB 0.413 29.162 28.738 0.019 0.000 1.251 65 Q HN 0.988 nan 8.270 nan 0.000 0.411 66 S N 0.838 116.526 115.700 -0.021 0.000 2.440 66 S HA 0.363 4.833 4.470 0.000 0.000 0.142 66 S C -0.792 173.795 174.600 -0.022 0.000 1.578 66 S CA -0.806 57.377 58.200 -0.029 0.000 1.260 66 S CB 0.092 63.279 63.200 -0.021 0.000 1.407 66 S HN 0.307 nan 8.310 nan 0.000 0.392 67 L N 2.549 123.754 121.223 -0.029 0.000 2.452 67 L HA 0.522 4.862 4.340 0.000 0.000 0.267 67 L C -2.096 174.759 176.870 -0.025 0.000 1.188 67 L CA -1.456 53.368 54.840 -0.026 0.000 0.821 67 L CB -0.387 41.656 42.059 -0.028 0.000 1.102 67 L HN 0.336 nan 8.230 nan 0.000 0.470 68 P HA 0.346 nan 4.420 nan 0.000 0.301 68 P C -1.064 176.221 177.300 -0.025 0.000 1.338 68 P CA -0.371 62.719 63.100 -0.016 0.000 0.834 68 P CB 1.563 33.248 31.700 -0.025 0.000 0.967 69 T N 0.860 115.423 114.554 0.015 0.000 2.843 69 T HA 0.663 5.014 4.350 0.000 0.000 0.302 69 T C -0.962 173.788 174.700 0.084 0.000 1.232 69 T CA -0.841 61.293 62.100 0.057 0.000 1.009 69 T CB 1.120 70.086 68.868 0.164 0.000 1.254 69 T HN 0.178 nan 8.240 nan 0.000 0.504 70 L N 1.727 123.008 121.223 0.095 0.000 2.362 70 L HA 0.534 4.874 4.340 0.000 0.000 0.275 70 L C -0.297 176.626 176.870 0.089 0.000 0.998 70 L CA -1.485 53.399 54.840 0.073 0.000 0.820 70 L CB 2.373 44.443 42.059 0.018 0.000 1.270 70 L HN 0.623 nan 8.230 nan 0.000 0.415 71 V N 4.115 124.058 119.914 0.049 0.000 2.416 71 V HA 0.002 4.122 4.120 0.000 0.000 0.267 71 V C 1.396 177.483 176.094 -0.011 0.000 1.007 71 V CA -0.098 62.168 62.300 -0.057 0.000 1.102 71 V CB 0.060 31.928 31.823 0.075 0.000 1.035 71 V HN 0.702 nan 8.190 nan 0.000 0.473 72 R N 2.485 122.971 120.500 -0.024 0.000 2.189 72 R HA 0.095 4.435 4.340 0.000 0.000 0.218 72 R C 0.723 177.017 176.300 -0.010 0.000 1.074 72 R CA 0.660 56.764 56.100 0.007 0.000 0.991 72 R CB -0.090 30.234 30.300 0.041 0.000 0.883 72 R HN 0.862 nan 8.270 nan 0.000 0.457 73 Q N -0.892 118.882 119.800 -0.044 0.000 2.468 73 Q HA 0.276 4.616 4.340 0.000 0.000 0.263 73 Q C -1.989 173.969 176.000 -0.069 0.000 0.979 73 Q CA -0.354 55.438 55.803 -0.019 0.000 0.932 73 Q CB 2.261 31.010 28.738 0.019 0.000 1.462 73 Q HN -0.126 nan 8.270 nan 0.000 0.403 74 V N 4.019 123.912 119.914 -0.035 0.000 2.419 74 V HA 0.389 4.510 4.120 0.000 0.000 0.287 74 V C -0.829 175.258 176.094 -0.013 0.000 1.017 74 V CA -0.920 61.329 62.300 -0.085 0.000 0.844 74 V CB 1.667 33.402 31.823 -0.147 0.000 1.011 74 V HN 0.691 nan 8.190 nan 0.000 0.429 75 N N 4.828 123.525 118.700 -0.005 0.000 2.514 75 N HA 0.586 5.326 4.740 0.000 0.000 0.277 75 N C -0.508 175.000 175.510 -0.004 0.000 1.126 75 N CA -0.085 52.962 53.050 -0.006 0.000 0.978 75 N CB 1.808 40.274 38.487 -0.036 0.000 1.106 75 N HN 0.535 nan 8.380 nan 0.000 0.461 76 L N 0.281 121.508 121.223 0.006 0.000 2.271 76 L HA 0.323 4.664 4.340 0.000 0.000 0.265 76 L C 0.615 177.490 176.870 0.009 0.000 1.013 76 L CA -0.656 54.193 54.840 0.015 0.000 0.820 76 L CB 1.242 43.321 42.059 0.035 0.000 1.352 76 L HN 0.406 nan 8.230 nan 0.000 0.443 77 D N -0.177 120.232 120.400 0.015 0.000 2.491 77 D HA 0.024 4.665 4.640 0.000 0.000 0.228 77 D C 0.859 177.167 176.300 0.014 0.000 1.183 77 D CA -0.113 53.893 54.000 0.011 0.000 0.827 77 D CB 0.213 41.020 40.800 0.012 0.000 0.989 77 D HN 0.398 nan 8.370 nan 0.000 0.494 78 K N 0.327 120.737 120.400 0.016 0.000 8.495 78 K HA -0.354 3.966 4.320 0.000 0.000 0.489 78 K C 0.532 177.141 176.600 0.017 0.000 0.578 78 K CA 2.089 58.386 56.287 0.015 0.000 1.596 78 K CB -2.132 30.374 32.500 0.009 0.000 0.959 78 K HN 0.570 nan 8.250 nan 0.000 1.022 79 R N 3.675 124.182 120.500 0.013 0.000 2.609 79 R HA 0.342 4.682 4.340 0.000 0.000 0.271 79 R C -0.151 176.159 176.300 0.017 0.000 1.403 79 R CA -0.041 56.067 56.100 0.014 0.000 1.138 79 R CB 0.309 30.615 30.300 0.010 0.000 1.142 79 R HN 0.341 nan 8.270 nan 0.000 0.559 80 R N 1.289 121.801 120.500 0.021 0.000 2.911 80 R HA -0.139 4.202 4.340 0.000 0.000 0.496 80 R C -0.634 175.686 176.300 0.033 0.000 0.676 80 R CA 0.956 57.072 56.100 0.026 0.000 1.292 80 R CB -1.840 28.474 30.300 0.023 0.000 2.027 80 R HN 1.063 nan 8.270 nan 0.000 0.411 81 R N 0.958 121.478 120.500 0.034 0.000 2.582 81 R HA -0.192 4.148 4.340 0.000 0.000 0.225 81 R C -0.518 175.814 176.300 0.053 0.000 1.110 81 R CA 1.805 57.932 56.100 0.045 0.000 1.084 81 R CB -0.437 29.894 30.300 0.053 0.000 2.842 81 R HN 0.413 nan 8.270 nan 0.000 0.411 82 R N 4.367 124.896 120.500 0.048 0.000 3.009 82 R HA 0.199 4.539 4.340 0.000 0.000 0.278 82 R C -2.692 173.626 176.300 0.029 0.000 1.515 82 R CA -1.761 54.369 56.100 0.051 0.000 1.055 82 R CB 1.414 31.738 30.300 0.040 0.000 1.345 82 R HN 0.482 nan 8.270 nan 0.000 0.421 83 P HA -0.178 nan 4.420 nan 0.000 0.255 83 P C -0.447 176.816 177.300 -0.063 0.000 1.123 83 P CA 0.950 64.029 63.100 -0.035 0.000 0.766 83 P CB 0.378 32.028 31.700 -0.083 0.000 0.705 84 E N 1.411 121.589 120.200 -0.037 0.000 2.501 84 E HA 0.047 4.397 4.350 0.000 0.000 0.200 84 E C 0.024 176.658 176.600 0.057 0.000 1.016 84 E CA -0.021 56.375 56.400 -0.007 0.000 0.921 84 E CB 0.243 29.945 29.700 0.003 0.000 1.034 84 E HN 0.522 nan 8.360 nan 0.000 0.468 85 H N -0.894 118.080 119.070 -0.161 0.000 3.005 85 H HA 0.017 4.573 4.556 0.000 0.000 0.306 85 H C -1.580 173.607 175.328 -0.235 0.000 1.320 85 H CA -0.277 55.676 56.048 -0.158 0.000 1.737 85 H CB -0.225 29.484 29.762 -0.089 0.000 2.346 85 H HN -0.122 nan 8.280 nan 0.000 0.448 86 V N 3.630 123.269 119.914 -0.457 0.000 3.438 86 V HA 0.516 4.636 4.120 0.000 0.000 0.298 86 V C -0.142 175.674 176.094 -0.464 0.000 1.148 86 V CA -0.604 61.398 62.300 -0.497 0.000 0.994 86 V CB 1.615 32.964 31.823 -0.790 0.000 1.236 86 V HN 0.762 nan 8.190 nan 0.000 0.455 87 D N -0.195 119.918 120.400 -0.478 0.000 2.478 87 D HA 0.476 5.116 4.640 0.000 0.000 0.240 87 D C -1.338 174.669 176.300 -0.488 0.000 1.364 87 D CA -0.079 53.692 54.000 -0.383 0.000 0.987 87 D CB 0.961 41.688 40.800 -0.121 0.000 1.328 87 D HN 0.270 nan 8.370 nan 0.000 0.584 88 F N 2.127 121.862 119.950 -0.357 0.000 2.424 88 F HA 0.333 4.860 4.527 0.000 0.000 0.356 88 F C 0.287 175.952 175.800 -0.226 0.000 1.110 88 F CA -0.699 57.168 58.000 -0.222 0.000 1.161 88 F CB 0.550 39.456 39.000 -0.157 0.000 1.115 88 F HN 0.230 nan 8.300 nan 0.000 0.507 89 F N 4.822 124.740 119.950 -0.054 0.000 2.390 89 F HA 0.400 4.927 4.527 0.000 0.000 0.361 89 F C -0.287 175.532 175.800 0.031 0.000 1.124 89 F CA -1.692 56.303 58.000 -0.009 0.000 1.149 89 F CB 0.397 39.423 39.000 0.042 0.000 1.160 89 F HN 0.051 nan 8.300 nan 0.000 0.501 90 V N 8.007 128.077 119.914 0.260 0.000 2.446 90 V HA 0.024 4.144 4.120 0.000 0.000 0.276 90 V C 0.890 176.863 176.094 -0.202 0.000 1.030 90 V CA -0.316 62.000 62.300 0.027 0.000 1.033 90 V CB -0.026 31.840 31.823 0.071 0.000 0.993 90 V HN 0.563 nan 8.190 nan 0.000 0.477 91 L N 4.352 125.418 121.223 -0.261 0.000 2.456 91 L HA 0.263 4.603 4.340 0.000 0.000 0.246 91 L C 1.100 177.846 176.870 -0.206 0.000 1.238 91 L CA 0.182 54.809 54.840 -0.355 0.000 0.826 91 L CB 0.312 42.228 42.059 -0.239 0.000 1.150 91 L HN 0.837 nan 8.230 nan 0.000 0.514 92 S N -1.038 114.556 115.700 -0.177 0.000 3.697 92 S HA 0.204 4.674 4.470 0.000 0.000 0.184 92 S C 0.130 174.695 174.600 -0.059 0.000 1.045 92 S CA -0.002 58.147 58.200 -0.084 0.000 1.330 92 S CB 0.337 63.501 63.200 -0.060 0.000 1.393 92 S HN 0.828 nan 8.310 nan 0.000 0.855 93 D N 0.492 120.865 120.400 -0.045 0.000 2.186 93 D HA 0.094 4.734 4.640 0.000 0.000 0.316 93 D C -0.413 175.867 176.300 -0.033 0.000 1.071 93 D CA 0.059 54.040 54.000 -0.032 0.000 0.869 93 D CB -0.352 40.441 40.800 -0.011 0.000 1.623 93 D HN 0.503 nan 8.370 nan 0.000 0.531 94 E N 3.721 123.901 120.200 -0.032 0.000 2.415 94 E HA 0.211 4.561 4.350 0.000 0.000 0.262 94 E C -2.189 174.389 176.600 -0.036 0.000 1.038 94 E CA -1.456 54.930 56.400 -0.024 0.000 0.921 94 E CB 0.063 29.756 29.700 -0.013 0.000 0.950 94 E HN 0.146 nan 8.360 nan 0.000 0.438 95 P HA -0.027 nan 4.420 nan 0.000 0.267 95 P C -0.806 176.484 177.300 -0.016 0.000 1.205 95 P CA 0.127 63.214 63.100 -0.021 0.000 0.765 95 P CB 0.951 32.647 31.700 -0.007 0.000 0.828 96 V N 3.013 122.910 119.914 -0.029 0.000 3.040 96 V HA 0.327 4.447 4.120 0.000 0.000 0.312 96 V C -0.652 175.453 176.094 0.018 0.000 1.115 96 V CA -0.988 61.311 62.300 -0.002 0.000 0.998 96 V CB 2.409 34.184 31.823 -0.080 0.000 1.042 96 V HN 0.411 nan 8.190 nan 0.000 0.433 97 E N 5.411 125.648 120.200 0.061 0.000 2.229 97 E HA 0.607 4.957 4.350 0.000 0.000 0.283 97 E C -0.132 176.471 176.600 0.005 0.000 1.030 97 E CA 0.068 56.496 56.400 0.047 0.000 0.836 97 E CB 1.347 31.083 29.700 0.059 0.000 1.068 97 E HN 0.717 nan 8.360 nan 0.000 0.401 98 M N 0.190 119.787 119.600 -0.004 0.000 2.843 98 M HA 0.515 4.995 4.480 0.000 0.000 0.273 98 M C -1.626 174.735 176.300 0.102 0.000 1.286 98 M CA -0.954 54.305 55.300 -0.069 0.000 0.807 98 M CB 1.518 34.103 32.600 -0.024 0.000 1.684 98 M HN 0.168 nan 8.290 nan 0.000 0.458 99 Y N 1.201 121.542 120.300 0.067 0.000 2.369 99 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 99 Y C -0.612 175.385 175.900 0.161 0.000 0.961 99 Y CA -1.575 56.588 58.100 0.104 0.000 1.186 99 Y CB 1.309 39.832 38.460 0.104 0.000 1.139 99 Y HN 0.471 nan 8.280 nan 0.000 0.494 100 V N 6.290 126.367 119.914 0.272 0.000 2.439 100 V HA 0.382 4.503 4.120 0.000 0.000 0.282 100 V C -2.105 174.046 176.094 0.096 0.000 1.039 100 V CA -2.244 60.151 62.300 0.158 0.000 0.913 100 V CB 1.287 33.150 31.823 0.066 0.000 0.983 100 V HN 0.522 nan 8.190 nan 0.000 0.460 101 P HA 0.267 nan 4.420 nan 0.000 0.275 101 P C -0.828 176.432 177.300 -0.067 0.000 1.227 101 P CA -0.245 62.794 63.100 -0.101 0.000 0.781 101 P CB 1.176 32.714 31.700 -0.269 0.000 0.906 102 L N 3.492 124.640 121.223 -0.125 0.000 2.292 102 L HA 0.421 4.761 4.340 0.000 0.000 0.284 102 L C 1.225 177.958 176.870 -0.228 0.000 1.065 102 L CA -0.428 54.319 54.840 -0.154 0.000 0.806 102 L CB 0.863 42.772 42.059 -0.249 0.000 1.175 102 L HN 0.351 nan 8.230 nan 0.000 0.431 103 R N 3.177 123.631 120.500 -0.077 0.000 2.288 103 R HA 0.325 4.665 4.340 0.000 0.000 0.326 103 R C -1.189 175.141 176.300 0.050 0.000 0.959 103 R CA -0.735 55.340 56.100 -0.042 0.000 0.834 103 R CB 0.693 31.078 30.300 0.142 0.000 1.157 103 R HN 0.298 nan 8.270 nan 0.000 0.470 104 F N 4.391 124.353 119.950 0.021 0.000 2.600 104 F HA 0.108 4.635 4.527 0.000 0.000 0.345 104 F C 0.424 176.227 175.800 0.005 0.000 1.271 104 F CA -0.410 57.597 58.000 0.012 0.000 1.138 104 F CB 0.775 39.777 39.000 0.004 0.000 1.449 104 F HN 0.096 nan 8.300 nan 0.000 0.645 105 V N 3.516 123.544 119.914 0.189 0.000 2.277 105 V HA 0.809 4.929 4.120 0.000 0.000 0.269 105 V C 0.011 176.150 176.094 0.075 0.000 1.036 105 V CA 0.052 62.415 62.300 0.104 0.000 0.821 105 V CB 0.525 32.402 31.823 0.090 0.000 1.052 105 V HN 0.819 nan 8.190 nan 0.000 0.462 106 G N 3.427 112.259 108.800 0.054 0.000 2.220 106 G HA2 0.068 4.028 3.960 0.000 0.000 0.232 106 G HA3 0.068 4.028 3.960 0.000 0.000 0.232 106 G C -0.565 174.338 174.900 0.004 0.000 1.680 106 G CA -0.614 44.501 45.100 0.026 0.000 0.922 106 G HN 0.488 nan 8.290 nan 0.000 0.723 107 T N 5.597 120.148 114.554 -0.005 0.000 2.737 107 T HA 0.540 4.891 4.350 0.000 0.000 0.296 107 T C -1.131 173.550 174.700 -0.030 0.000 0.922 107 T CA -0.398 61.691 62.100 -0.018 0.000 1.079 107 T CB 1.373 70.233 68.868 -0.013 0.000 0.892 107 T HN 0.560 nan 8.240 nan 0.000 0.514 108 P HA 0.243 nan 4.420 nan 0.000 0.288 108 P C 0.514 177.789 177.300 -0.043 0.000 1.291 108 P CA -0.379 62.688 63.100 -0.056 0.000 0.766 108 P CB 0.729 32.376 31.700 -0.088 0.000 1.242 109 A N -0.299 122.496 122.820 -0.042 0.000 2.072 109 A HA 0.106 4.426 4.320 0.000 0.000 0.216 109 A C 2.173 179.738 177.584 -0.031 0.000 1.156 109 A CA 1.353 53.371 52.037 -0.032 0.000 0.701 109 A CB -1.605 17.377 19.000 -0.030 0.000 0.816 109 A HN 0.641 nan 8.150 nan 0.000 0.458 110 G N -0.663 108.114 108.800 -0.038 0.000 2.776 110 G HA2 0.222 4.182 3.960 0.000 0.000 0.209 110 G HA3 0.222 4.182 3.960 0.000 0.000 0.209 110 G C 0.322 175.203 174.900 -0.030 0.000 1.145 110 G CA 0.636 45.715 45.100 -0.034 0.000 0.791 110 G HN 0.268 nan 8.290 nan 0.000 0.530 111 V N 0.765 120.661 119.914 -0.030 0.000 2.169 111 V HA 0.520 4.640 4.120 0.000 0.000 0.271 111 V C 0.908 176.991 176.094 -0.018 0.000 1.372 111 V CA -0.336 61.950 62.300 -0.023 0.000 1.348 111 V CB -0.076 31.732 31.823 -0.025 0.000 1.379 111 V HN 0.342 nan 8.190 nan 0.000 0.491 112 R N 0.598 121.089 120.500 -0.016 0.000 1.517 112 R HA -0.034 4.306 4.340 0.000 0.000 0.031 112 R C 1.397 177.690 176.300 -0.013 0.000 0.808 112 R CA 1.022 57.115 56.100 -0.013 0.000 3.430 112 R CB -0.775 29.517 30.300 -0.012 0.000 0.724 112 R HN 0.489 nan 8.270 nan 0.000 0.578 113 A N 0.631 123.442 122.820 -0.015 0.000 1.824 113 A HA 0.518 4.838 4.320 0.000 0.000 0.215 113 A C 0.948 178.524 177.584 -0.014 0.000 1.244 113 A CA 1.970 53.998 52.037 -0.014 0.000 0.604 113 A CB -0.495 18.495 19.000 -0.017 0.000 0.900 113 A HN 0.610 nan 8.150 nan 0.000 0.455 114 G N -4.728 104.062 108.800 -0.017 0.000 2.337 114 G HA2 0.593 4.553 3.960 0.000 0.000 0.298 114 G HA3 0.593 4.553 3.960 0.000 0.000 0.298 114 G C 0.135 175.023 174.900 -0.019 0.000 1.335 114 G CA 0.309 45.400 45.100 -0.016 0.000 0.875 114 G HN 2.280 nan 8.290 nan 0.000 0.579 115 G N -2.460 106.329 108.800 -0.017 0.000 2.526 115 G HA2 0.460 4.420 3.960 0.000 0.000 0.250 115 G HA3 0.460 4.420 3.960 0.000 0.000 0.250 115 G C -0.754 174.134 174.900 -0.021 0.000 1.289 115 G CA 0.454 45.542 45.100 -0.019 0.000 0.947 115 G HN 2.030 nan 8.290 nan 0.000 0.517 116 V N -0.474 119.426 119.914 -0.024 0.000 2.808 116 V HA 0.658 4.778 4.120 0.000 0.000 0.308 116 V C 0.019 176.089 176.094 -0.039 0.000 1.099 116 V CA -0.858 61.428 62.300 -0.024 0.000 0.920 116 V CB 1.669 33.485 31.823 -0.011 0.000 1.014 116 V HN 1.273 nan 8.190 nan 0.000 0.425 117 L N 3.107 124.298 121.223 -0.054 0.000 2.410 117 L HA 0.363 4.703 4.340 0.000 0.000 0.273 117 L C 0.175 177.014 176.870 -0.053 0.000 1.152 117 L CA 0.791 55.569 54.840 -0.103 0.000 0.855 117 L CB 0.682 42.659 42.059 -0.135 0.000 1.129 117 L HN 0.893 nan 8.230 nan 0.000 0.463 118 Q N 3.432 123.200 119.800 -0.053 0.000 2.394 118 Q HA 0.188 4.529 4.340 0.000 0.000 0.259 118 Q C 0.012 176.063 176.000 0.084 0.000 1.021 118 Q CA -0.336 55.477 55.803 0.017 0.000 0.805 118 Q CB 0.798 29.545 28.738 0.016 0.000 1.226 118 Q HN 0.742 nan 8.270 nan 0.000 0.476 119 E N 5.321 125.631 120.200 0.183 0.000 2.651 119 E HA -0.057 4.293 4.350 0.000 0.000 0.236 119 E C 0.481 177.228 176.600 0.245 0.000 1.422 119 E CA -0.098 56.523 56.400 0.368 0.000 1.534 119 E CB -0.135 29.758 29.700 0.322 0.000 1.381 119 E HN 0.691 nan 8.360 nan 0.000 0.435 120 I N 0.637 121.324 120.570 0.195 0.000 2.689 120 I HA -0.289 3.881 4.170 0.000 0.000 0.267 120 I C 0.530 176.766 176.117 0.197 0.000 1.200 120 I CA 1.694 63.084 61.300 0.151 0.000 1.442 120 I CB -1.599 36.482 38.000 0.135 0.000 1.117 120 I HN 0.580 nan 8.210 nan 0.000 0.464 121 H N -0.172 118.948 119.070 0.084 0.000 3.770 121 H HA 0.130 4.686 4.556 0.000 0.000 0.497 121 H C 1.083 176.395 175.328 -0.027 0.000 1.702 121 H CA -0.328 55.731 56.048 0.018 0.000 1.556 121 H CB 0.213 29.983 29.762 0.014 0.000 2.677 121 H HN 0.166 nan 8.280 nan 0.000 0.710 122 R N 0.519 121.085 120.500 0.111 0.000 2.369 122 R HA 0.072 4.412 4.340 0.000 0.000 0.200 122 R C -0.900 175.370 176.300 -0.051 0.000 1.046 122 R CA 0.737 56.788 56.100 -0.081 0.000 1.057 122 R CB -0.084 30.144 30.300 -0.119 0.000 0.888 122 R HN 0.253 nan 8.270 nan 0.000 0.474 123 D N 0.580 121.020 120.400 0.066 0.000 2.937 123 D HA 0.297 4.937 4.640 0.000 0.000 0.215 123 D C -0.764 175.504 176.300 -0.053 0.000 1.274 123 D CA -0.568 53.440 54.000 0.012 0.000 0.869 123 D CB 1.743 42.555 40.800 0.019 0.000 1.675 123 D HN 0.228 nan 8.370 nan 0.000 0.538 124 I N -0.645 119.885 120.570 -0.067 0.000 2.498 124 I HA 0.581 4.751 4.170 0.000 0.000 0.301 124 I C -0.691 175.468 176.117 0.070 0.000 0.984 124 I CA -1.219 60.033 61.300 -0.080 0.000 1.204 124 I CB 1.391 39.351 38.000 -0.067 0.000 1.362 124 I HN 0.213 nan 8.210 nan 0.000 0.471 125 L N 6.877 128.168 121.223 0.112 0.000 2.312 125 L HA 0.399 4.739 4.340 0.000 0.000 0.287 125 L C 0.089 177.054 176.870 0.159 0.000 1.091 125 L CA 0.089 55.108 54.840 0.299 0.000 0.846 125 L CB 0.532 42.806 42.059 0.358 0.000 1.219 125 L HN 0.664 nan 8.230 nan 0.000 0.439 126 V N 2.436 122.434 119.914 0.140 0.000 3.770 126 V HA 0.788 4.908 4.120 0.000 0.000 0.288 126 V C -0.529 175.605 176.094 0.067 0.000 1.291 126 V CA -0.529 61.816 62.300 0.075 0.000 0.948 126 V CB 1.584 33.435 31.823 0.046 0.000 1.269 126 V HN 0.815 nan 8.190 nan 0.000 0.469 127 K N -0.422 120.001 120.400 0.038 0.000 2.579 127 K HA 0.829 5.150 4.320 0.000 0.000 0.284 127 K C -1.769 174.836 176.600 0.007 0.000 0.990 127 K CA -0.536 55.766 56.287 0.025 0.000 0.880 127 K CB 2.277 34.794 32.500 0.028 0.000 1.488 127 K HN 1.767 nan 8.250 nan 0.000 0.425 128 V N 0.419 120.330 119.914 -0.005 0.000 2.852 128 V HA 0.212 4.332 4.120 0.000 0.000 0.256 128 V C -1.390 174.686 176.094 -0.030 0.000 1.816 128 V CA 0.009 62.299 62.300 -0.016 0.000 0.898 128 V CB 1.706 33.517 31.823 -0.020 0.000 1.373 128 V HN 1.177 nan 8.190 nan 0.000 0.447 129 S N 5.676 121.358 115.700 -0.030 0.000 2.560 129 S HA 0.343 4.814 4.470 0.000 0.000 0.284 129 S C -1.756 172.813 174.600 -0.051 0.000 1.327 129 S CA 0.277 58.453 58.200 -0.039 0.000 1.055 129 S CB 1.142 64.325 63.200 -0.029 0.000 0.868 129 S HN 0.742 nan 8.310 nan 0.000 0.506 130 P HA -0.084 nan 4.420 nan 0.000 0.226 130 P C 1.186 178.450 177.300 -0.061 0.000 1.146 130 P CA 0.876 63.930 63.100 -0.077 0.000 0.773 130 P CB 0.050 31.693 31.700 -0.094 0.000 0.772 131 R N -0.494 119.977 120.500 -0.047 0.000 2.075 131 R HA -0.032 4.308 4.340 0.000 0.000 0.230 131 R C 0.725 177.001 176.300 -0.041 0.000 1.140 131 R CA 0.853 56.930 56.100 -0.037 0.000 0.928 131 R CB -1.055 29.227 30.300 -0.028 0.000 0.834 131 R HN 0.241 nan 8.270 nan 0.000 0.429 132 N N 2.535 121.210 118.700 -0.041 0.000 2.400 132 N HA 0.002 4.742 4.740 0.000 0.000 0.278 132 N C -0.380 175.094 175.510 -0.060 0.000 1.247 132 N CA 0.516 53.539 53.050 -0.046 0.000 0.970 132 N CB 0.601 39.065 38.487 -0.040 0.000 1.312 132 N HN 0.166 nan 8.380 nan 0.000 0.488 133 I N 4.456 124.983 120.570 -0.071 0.000 2.234 133 I HA 0.174 4.344 4.170 0.000 0.000 0.287 133 I C -1.426 174.627 176.117 -0.107 0.000 1.131 133 I CA -1.606 59.632 61.300 -0.102 0.000 1.335 133 I CB -0.914 37.007 38.000 -0.132 0.000 1.511 133 I HN 0.127 nan 8.210 nan 0.000 0.588 134 P HA 0.272 nan 4.420 nan 0.000 0.274 134 P C -0.088 177.151 177.300 -0.101 0.000 1.264 134 P CA 0.069 63.106 63.100 -0.104 0.000 0.795 134 P CB 1.807 33.454 31.700 -0.089 0.000 1.064 135 E N -1.705 118.411 120.200 -0.140 0.000 2.249 135 E HA 0.246 4.596 4.350 0.000 0.000 0.170 135 E C -0.555 175.967 176.600 -0.130 0.000 0.969 135 E CA -0.690 55.672 56.400 -0.065 0.000 0.844 135 E CB 0.072 29.787 29.700 0.024 0.000 2.113 135 E HN 0.423 nan 8.360 nan 0.000 0.438 136 F N 1.932 121.869 119.950 -0.022 0.000 2.477 136 F HA 0.085 4.612 4.527 0.000 0.000 0.392 136 F C 0.022 175.800 175.800 -0.036 0.000 1.028 136 F CA -0.234 57.734 58.000 -0.054 0.000 1.069 136 F CB -0.367 38.600 39.000 -0.055 0.000 0.970 136 F HN 0.063 nan 8.300 nan 0.000 0.540 137 I N 4.703 125.250 120.570 -0.037 0.000 2.294 137 I HA 0.085 4.255 4.170 0.000 0.000 0.295 137 I C 0.681 176.808 176.117 0.016 0.000 1.098 137 I CA -0.295 60.967 61.300 -0.063 0.000 1.277 137 I CB -0.126 37.843 38.000 -0.052 0.000 1.434 137 I HN 0.724 nan 8.210 nan 0.000 0.498 138 E N 4.151 124.380 120.200 0.048 0.000 2.502 138 E HA 0.090 4.441 4.350 0.000 0.000 0.261 138 E C -0.680 175.967 176.600 0.078 0.000 0.974 138 E CA 0.267 56.729 56.400 0.103 0.000 0.936 138 E CB 1.176 30.940 29.700 0.106 0.000 0.926 138 E HN 0.278 nan 8.360 nan 0.000 0.459 139 V N 3.236 123.218 119.914 0.113 0.000 2.680 139 V HA 0.119 4.239 4.120 0.000 0.000 0.309 139 V C -0.940 175.231 176.094 0.128 0.000 1.052 139 V CA -0.922 61.456 62.300 0.130 0.000 0.908 139 V CB 2.191 34.144 31.823 0.217 0.000 1.001 139 V HN 0.641 nan 8.190 nan 0.000 0.431 140 D N 3.451 123.902 120.400 0.085 0.000 2.249 140 D HA 0.589 5.229 4.640 0.000 0.000 0.246 140 D C -0.582 175.738 176.300 0.033 0.000 1.114 140 D CA -0.277 53.755 54.000 0.055 0.000 0.854 140 D CB 1.740 42.559 40.800 0.031 0.000 1.132 140 D HN 0.231 nan 8.370 nan 0.000 0.461 141 V N 1.429 121.354 119.914 0.018 0.000 3.049 141 V HA 0.707 4.827 4.120 0.000 0.000 0.309 141 V C 0.351 176.430 176.094 -0.024 0.000 1.148 141 V CA 0.071 62.354 62.300 -0.028 0.000 0.990 141 V CB 1.824 33.599 31.823 -0.079 0.000 1.039 141 V HN 0.938 nan 8.190 nan 0.000 0.430 142 S N 1.721 117.398 115.700 -0.039 0.000 7.321 142 S HA -0.034 4.436 4.470 0.000 0.000 0.042 142 S C 1.343 175.922 174.600 -0.034 0.000 1.498 142 S CA 0.419 58.600 58.200 -0.031 0.000 1.011 142 S CB -0.979 62.211 63.200 -0.017 0.000 1.006 142 S HN 1.943 nan 8.310 nan 0.000 0.538 143 G N 3.192 111.974 108.800 -0.030 0.000 3.180 143 G HA2 0.458 4.418 3.960 0.000 0.000 0.246 143 G HA3 0.458 4.418 3.960 0.000 0.000 0.246 143 G C -0.335 174.541 174.900 -0.040 0.000 0.939 143 G CA 0.341 45.423 45.100 -0.031 0.000 1.920 143 G HN 0.476 nan 8.290 nan 0.000 0.612 144 L N 0.221 121.415 121.223 -0.047 0.000 2.438 144 L HA 0.620 4.960 4.340 0.000 0.000 0.270 144 L C -0.840 175.999 176.870 -0.050 0.000 0.972 144 L CA -1.183 53.624 54.840 -0.056 0.000 0.831 144 L CB 1.808 43.820 42.059 -0.077 0.000 1.273 144 L HN 0.157 nan 8.230 nan 0.000 0.405 145 E N 3.236 123.410 120.200 -0.043 0.000 2.275 145 E HA 0.439 4.789 4.350 0.000 0.000 0.270 145 E C -0.192 176.388 176.600 -0.033 0.000 0.882 145 E CA -0.725 55.653 56.400 -0.036 0.000 0.758 145 E CB 1.568 31.252 29.700 -0.028 0.000 1.195 145 E HN 0.433 nan 8.360 nan 0.000 0.419 146 I N 3.315 123.866 120.570 -0.031 0.000 3.583 146 I HA 0.059 4.229 4.170 0.000 0.000 0.321 146 I C 0.555 176.658 176.117 -0.022 0.000 1.226 146 I CA 1.626 62.910 61.300 -0.026 0.000 1.603 146 I CB -1.964 36.024 38.000 -0.021 0.000 1.352 146 I HN 0.644 nan 8.210 nan 0.000 0.460 147 G N 5.628 114.414 108.800 -0.024 0.000 3.019 147 G HA2 0.110 4.070 3.960 0.000 0.000 0.125 147 G HA3 0.110 4.070 3.960 0.000 0.000 0.125 147 G C -0.311 174.578 174.900 -0.018 0.000 1.193 147 G CA 0.329 45.418 45.100 -0.019 0.000 1.432 147 G HN 0.594 nan 8.290 nan 0.000 0.687 148 D N 0.782 121.168 120.400 -0.023 0.000 1.962 148 D HA 0.526 5.167 4.640 0.000 0.000 0.273 148 D C 0.920 177.199 176.300 -0.034 0.000 1.105 148 D CA 0.978 54.964 54.000 -0.024 0.000 0.975 148 D CB -0.232 40.547 40.800 -0.034 0.000 1.186 148 D HN 1.112 nan 8.370 nan 0.000 0.468 149 S N -2.409 113.256 115.700 -0.059 0.000 2.669 149 S HA 0.531 5.001 4.470 0.000 0.000 0.266 149 S C -1.377 173.123 174.600 -0.167 0.000 1.149 149 S CA -1.058 57.096 58.200 -0.077 0.000 0.842 149 S CB 0.094 63.280 63.200 -0.023 0.000 1.160 149 S HN 0.876 nan 8.310 nan 0.000 0.487 150 L N -0.616 120.508 121.223 -0.165 0.000 2.370 150 L HA 0.992 5.332 4.340 0.000 0.000 0.266 150 L C -0.270 176.496 176.870 -0.173 0.000 1.002 150 L CA -1.029 53.663 54.840 -0.247 0.000 0.818 150 L CB 1.567 43.552 42.059 -0.123 0.000 1.325 150 L HN 1.098 nan 8.230 nan 0.000 0.418 151 H N 1.693 120.767 119.070 0.008 0.000 5.205 151 H HA 0.848 5.404 4.556 0.000 0.000 0.189 151 H C 0.923 176.250 175.328 -0.002 0.000 1.304 151 H CA -0.010 56.043 56.048 0.007 0.000 0.223 151 H CB -0.790 28.977 29.762 0.010 0.000 1.620 151 H HN 0.990 nan 8.280 nan 0.000 0.316 152 A N 0.243 123.235 122.820 0.287 0.000 5.649 152 A HA -0.244 4.076 4.320 0.000 0.000 0.334 152 A C 1.189 178.809 177.584 0.060 0.000 1.768 152 A CA 2.774 54.891 52.037 0.134 0.000 0.782 152 A CB -1.912 17.170 19.000 0.137 0.000 1.376 152 A HN 1.358 nan 8.150 nan 0.000 0.413 153 S N 0.054 115.778 115.700 0.039 0.000 2.794 153 S HA 0.409 4.879 4.470 0.000 0.000 0.244 153 S C -0.963 173.646 174.600 0.015 0.000 1.045 153 S CA 0.433 58.643 58.200 0.017 0.000 1.114 153 S CB -0.434 62.772 63.200 0.010 0.000 1.085 153 S HN 0.515 nan 8.310 nan 0.000 0.488 154 D N 3.506 123.918 120.400 0.019 0.000 2.498 154 D HA 0.363 5.003 4.640 0.000 0.000 0.229 154 D C 0.240 176.548 176.300 0.014 0.000 1.188 154 D CA 0.288 54.296 54.000 0.013 0.000 1.028 154 D CB -0.123 40.683 40.800 0.010 0.000 1.087 154 D HN 0.693 nan 8.370 nan 0.000 0.510 155 L N -2.755 118.473 121.223 0.009 0.000 2.775 155 L HA 0.490 4.830 4.340 0.000 0.000 0.263 155 L C -0.686 176.184 176.870 -0.000 0.000 1.017 155 L CA -1.365 53.479 54.840 0.007 0.000 0.891 155 L CB 2.102 44.165 42.059 0.006 0.000 1.482 155 L HN -0.252 nan 8.230 nan 0.000 0.410 156 K N 2.155 122.553 120.400 -0.004 0.000 2.336 156 K HA 0.411 4.731 4.320 0.000 0.000 0.290 156 K C -1.010 175.577 176.600 -0.022 0.000 1.067 156 K CA -0.323 55.956 56.287 -0.012 0.000 0.962 156 K CB 0.163 32.653 32.500 -0.017 0.000 1.008 156 K HN 0.592 nan 8.250 nan 0.000 0.467 157 L N 7.809 129.021 121.223 -0.018 0.000 2.302 157 L HA 0.286 4.626 4.340 0.000 0.000 0.285 157 L C -1.877 174.978 176.870 -0.025 0.000 1.090 157 L CA -2.191 52.636 54.840 -0.021 0.000 0.866 157 L CB 0.333 42.384 42.059 -0.013 0.000 1.244 157 L HN 0.493 nan 8.230 nan 0.000 0.435 158 P HA -0.068 nan 4.420 nan 0.000 0.275 158 P C -2.227 175.056 177.300 -0.028 0.000 1.239 158 P CA -0.623 62.454 63.100 -0.038 0.000 0.820 158 P CB -0.314 31.352 31.700 -0.056 0.000 0.909 159 P HA 0.020 nan 4.420 nan 0.000 0.213 159 P C 0.625 177.913 177.300 -0.020 0.000 1.492 159 P CA 1.659 64.746 63.100 -0.021 0.000 1.034 159 P CB -0.908 30.779 31.700 -0.021 0.000 1.816 160 G N -1.224 107.565 108.800 -0.017 0.000 2.672 160 G HA2 -0.138 3.822 3.960 0.000 0.000 0.197 160 G HA3 -0.138 3.822 3.960 0.000 0.000 0.197 160 G C -0.049 174.843 174.900 -0.013 0.000 0.995 160 G CA -0.509 44.582 45.100 -0.015 0.000 0.754 160 G HN 0.273 nan 8.290 nan 0.000 0.505 161 V N 2.353 122.258 119.914 -0.015 0.000 2.614 161 V HA 0.511 4.631 4.120 0.000 0.000 0.291 161 V C 0.463 176.555 176.094 -0.005 0.000 1.049 161 V CA 0.611 62.904 62.300 -0.011 0.000 1.038 161 V CB 1.278 33.090 31.823 -0.017 0.000 0.980 161 V HN 0.550 nan 8.190 nan 0.000 0.481 162 E N 5.098 125.300 120.200 0.003 0.000 3.626 162 E HA 0.317 4.667 4.350 0.000 0.000 0.245 162 E C -0.154 176.454 176.600 0.014 0.000 1.236 162 E CA -0.725 55.679 56.400 0.007 0.000 1.072 162 E CB 0.864 30.569 29.700 0.007 0.000 1.309 162 E HN 0.729 nan 8.360 nan 0.000 0.400 163 L N 0.055 121.287 121.223 0.014 0.000 3.155 163 L HA -0.102 4.238 4.340 0.000 0.000 0.368 163 L C 0.031 176.917 176.870 0.027 0.000 1.206 163 L CA 1.026 55.879 54.840 0.020 0.000 0.807 163 L CB 0.453 42.517 42.059 0.009 0.000 1.097 163 L HN 0.447 nan 8.230 nan 0.000 0.623 164 A N 4.351 127.196 122.820 0.042 0.000 2.793 164 A HA 0.573 4.893 4.320 0.000 0.000 0.301 164 A C 0.701 178.316 177.584 0.052 0.000 1.172 164 A CA -0.042 52.025 52.037 0.049 0.000 0.973 164 A CB 0.167 19.207 19.000 0.067 0.000 1.164 164 A HN 0.667 nan 8.150 nan 0.000 0.542 165 V N -0.770 119.163 119.914 0.031 0.000 4.168 165 V HA 0.126 4.246 4.120 0.000 0.000 0.181 165 V C 1.974 178.079 176.094 0.019 0.000 1.177 165 V CA 1.345 63.660 62.300 0.025 0.000 1.470 165 V CB 0.197 32.011 31.823 -0.013 0.000 1.783 165 V HN 0.485 nan 8.190 nan 0.000 0.431 166 S N 0.219 115.922 115.700 0.005 0.000 2.738 166 S HA 0.275 4.745 4.470 0.000 0.000 0.216 166 S C -1.838 172.764 174.600 0.005 0.000 0.968 166 S CA 0.025 58.227 58.200 0.004 0.000 0.879 166 S CB -1.111 62.085 63.200 -0.007 0.000 0.837 166 S HN 0.640 nan 8.310 nan 0.000 0.622 167 P HA 0.670 nan 4.420 nan 0.000 0.279 167 P C -0.346 176.949 177.300 -0.008 0.000 1.252 167 P CA 0.222 63.323 63.100 0.001 0.000 0.811 167 P CB 1.891 33.600 31.700 0.015 0.000 1.035 168 E N -0.717 119.464 120.200 -0.031 0.000 1.187 168 E HA -0.079 4.271 4.350 0.000 0.000 0.210 168 E C -0.215 176.263 176.600 -0.203 0.000 1.048 168 E CA 0.196 56.524 56.400 -0.120 0.000 0.985 168 E CB -1.338 28.307 29.700 -0.092 0.000 4.809 168 E HN 0.473 nan 8.360 nan 0.000 0.633 169 E N 1.797 121.946 120.200 -0.085 0.000 2.905 169 E HA -0.003 4.347 4.350 0.000 0.000 0.240 169 E C -0.771 175.824 176.600 -0.009 0.000 0.990 169 E CA 0.895 57.271 56.400 -0.040 0.000 0.954 169 E CB 0.141 29.849 29.700 0.013 0.000 0.908 169 E HN 0.119 nan 8.360 nan 0.000 0.532 170 T N 6.970 121.512 114.554 -0.020 0.000 2.833 170 T HA -0.003 4.347 4.350 0.000 0.000 0.254 170 T C 1.491 176.289 174.700 0.163 0.000 0.972 170 T CA 0.438 62.617 62.100 0.131 0.000 1.246 170 T CB -0.471 68.480 68.868 0.137 0.000 0.949 170 T HN 0.608 nan 8.240 nan 0.000 0.567 171 I N 2.064 122.735 120.570 0.170 0.000 2.179 171 I HA 0.268 4.438 4.170 0.000 0.000 0.242 171 I C 0.806 177.037 176.117 0.190 0.000 1.088 171 I CA 0.942 62.327 61.300 0.141 0.000 1.357 171 I CB -0.168 37.887 38.000 0.091 0.000 1.051 171 I HN 0.582 nan 8.210 nan 0.000 0.409 172 A N -0.425 122.483 122.820 0.146 0.000 2.594 172 A HA 0.891 5.211 4.320 0.000 0.000 0.296 172 A C -1.066 176.523 177.584 0.009 0.000 1.056 172 A CA -0.188 51.907 52.037 0.097 0.000 0.693 172 A CB 0.389 19.446 19.000 0.094 0.000 1.278 172 A HN 1.038 nan 8.150 nan 0.000 0.408 173 A N 0.151 122.960 122.820 -0.019 0.000 2.609 173 A HA 0.806 5.126 4.320 0.000 0.000 0.291 173 A C -1.447 176.103 177.584 -0.057 0.000 1.096 173 A CA -0.468 51.545 52.037 -0.040 0.000 0.684 173 A CB 1.173 20.171 19.000 -0.004 0.000 1.282 173 A HN 1.715 nan 8.150 nan 0.000 0.412 174 V N 1.166 121.045 119.914 -0.058 0.000 2.435 174 V HA 0.633 4.753 4.120 0.000 0.000 0.290 174 V C 0.132 176.208 176.094 -0.031 0.000 1.030 174 V CA -0.217 62.051 62.300 -0.054 0.000 0.881 174 V CB 1.222 33.005 31.823 -0.066 0.000 0.983 174 V HN 1.327 nan 8.190 nan 0.000 0.445 175 V N 3.216 123.116 119.914 -0.023 0.000 3.113 175 V HA 0.755 4.875 4.120 0.000 0.000 0.316 175 V C -2.816 173.271 176.094 -0.013 0.000 1.125 175 V CA -3.148 59.143 62.300 -0.014 0.000 1.026 175 V CB 1.878 33.697 31.823 -0.006 0.000 1.080 175 V HN 0.663 nan 8.190 nan 0.000 0.444 176 P HA 0.256 nan 4.420 nan 0.000 0.260 176 P C -2.513 174.783 177.300 -0.006 0.000 1.185 176 P CA -0.067 63.029 63.100 -0.008 0.000 0.763 176 P CB -0.496 31.201 31.700 -0.005 0.000 0.776 177 P HA 0.095 nan 4.420 nan 0.000 0.270 177 P C -0.219 177.080 177.300 -0.003 0.000 1.223 177 P CA 0.058 63.155 63.100 -0.005 0.000 0.785 177 P CB 0.487 32.183 31.700 -0.006 0.000 0.923 178 E N 0.944 121.143 120.200 -0.002 0.000 2.313 178 E HA 0.178 4.528 4.350 0.000 0.000 0.276 178 E C -0.610 175.989 176.600 -0.001 0.000 1.031 178 E CA 0.276 56.676 56.400 -0.001 0.000 0.857 178 E CB 0.223 29.923 29.700 0.000 0.000 1.040 178 E HN 0.204 nan 8.360 nan 0.000 0.408 179 D N 3.988 124.388 120.400 -0.001 0.000 2.421 179 D HA 0.100 4.740 4.640 0.000 0.000 0.254 179 D C 0.870 177.170 176.300 -0.001 0.000 1.238 179 D CA -0.376 53.623 54.000 -0.001 0.000 0.919 179 D CB 1.246 42.045 40.800 -0.002 0.000 1.152 179 D HN 0.294 nan 8.370 nan 0.000 0.552 180 V N 3.576 123.489 119.914 -0.001 0.000 2.241 180 V HA -0.285 3.835 4.120 0.000 0.000 0.256 180 V C 1.036 177.130 176.094 -0.000 0.000 1.060 180 V CA 1.778 64.078 62.300 -0.000 0.000 1.065 180 V CB -0.389 31.434 31.823 -0.000 0.000 0.685 180 V HN 0.617 nan 8.190 nan 0.000 0.467 181 E N 1.325 121.525 120.200 -0.000 0.000 1.800 181 E HA 0.214 4.564 4.350 0.000 0.000 0.262 181 E C -0.227 176.373 176.600 -0.001 0.000 1.219 181 E CA 0.248 56.648 56.400 -0.001 0.000 1.051 181 E CB -0.131 29.568 29.700 -0.001 0.000 1.074 181 E HN 0.474 nan 8.360 nan 0.000 0.433 182 K N 2.387 122.787 120.400 -0.001 0.000 2.561 182 K HA 0.474 4.794 4.320 0.000 0.000 0.254 182 K C -1.285 175.315 176.600 -0.000 0.000 0.942 182 K CA -0.502 55.784 56.287 -0.001 0.000 0.818 182 K CB 1.559 34.059 32.500 -0.001 0.000 1.306 182 K HN 0.177 nan 8.250 nan 0.000 0.435 183 L N 1.673 122.896 121.223 -0.000 0.000 2.641 183 L HA 0.420 4.760 4.340 0.000 0.000 0.261 183 L C -0.155 176.715 176.870 0.000 0.000 0.926 183 L CA -0.297 54.543 54.840 0.000 0.000 0.917 183 L CB 2.065 44.124 42.059 0.000 0.000 1.361 183 L HN 0.877 nan 8.230 nan 0.000 0.417 184 A N 1.581 124.402 122.820 0.000 0.000 2.026 184 A HA 0.104 4.424 4.320 0.000 0.000 0.198 184 A C 1.548 179.132 177.584 0.000 0.000 1.390 184 A CA 0.604 52.642 52.037 0.000 0.000 0.915 184 A CB 0.175 19.175 19.000 0.000 0.000 0.974 184 A HN 0.846 nan 8.150 nan 0.000 0.477 185 E N 1.324 121.525 120.200 0.000 0.000 2.017 185 E HA -0.257 4.093 4.350 0.000 0.000 0.220 185 E C 0.537 177.138 176.600 0.000 0.000 1.032 185 E CA 1.739 58.139 56.400 0.001 0.000 0.888 185 E CB -0.556 29.145 29.700 0.001 0.000 0.801 185 E HN 0.621 nan 8.360 nan 0.000 0.503 186 E N 0.000 120.200 120.200 0.000 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.400 56.400 0.000 0.000 0.976 186 E CB 0.000 29.700 29.700 0.000 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440