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 2jfy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKNNACT FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.693 32.600 0.154 0.000 1.302 2 K N 6.249 126.645 120.400 -0.007 0.000 2.234 2 K HA 0.735 5.061 4.320 0.009 0.000 0.277 2 K C -1.159 175.352 176.600 -0.148 0.000 1.038 2 K CA -0.572 55.691 56.287 -0.040 0.000 0.888 2 K CB 0.832 33.330 32.500 -0.003 0.000 1.091 2 K HN 0.671 nan 8.250 nan 0.000 0.467 3 I N -0.157 120.272 120.570 -0.236 0.000 2.957 3 I HA 0.733 4.909 4.170 0.009 0.000 0.310 3 I C -0.263 175.711 176.117 -0.238 0.000 1.063 3 I CA -1.127 59.962 61.300 -0.352 0.000 1.033 3 I CB 2.280 39.855 38.000 -0.708 0.000 1.230 3 I HN 0.591 nan 8.210 nan 0.000 0.447 4 G N 2.169 110.769 108.800 -0.335 0.000 2.448 4 G HA2 0.640 4.606 3.960 0.009 0.000 0.324 4 G HA3 0.640 4.606 3.960 0.009 0.000 0.324 4 G C -1.415 173.260 174.900 -0.375 0.000 1.203 4 G CA -0.683 44.172 45.100 -0.409 0.000 0.954 4 G HN 0.503 nan 8.290 nan 0.000 0.480 5 V N 2.065 121.901 119.914 -0.130 0.000 2.483 5 V HA 0.483 4.609 4.120 0.009 0.000 0.297 5 V C -1.199 174.890 176.094 -0.008 0.000 1.027 5 V CA -0.737 61.519 62.300 -0.075 0.000 0.855 5 V CB 1.329 33.173 31.823 0.035 0.000 0.995 5 V HN 0.674 nan 8.190 nan 0.000 0.424 6 F N 4.703 124.556 119.950 -0.162 0.000 2.469 6 F HA 0.842 5.374 4.527 0.010 0.000 0.332 6 F C -0.482 175.181 175.800 -0.228 0.000 1.103 6 F CA -0.745 57.217 58.000 -0.064 0.000 0.979 6 F CB 1.640 40.730 39.000 0.151 0.000 1.137 6 F HN 0.615 nan 8.300 nan 0.000 0.463 7 D N 1.469 121.313 120.400 -0.927 0.000 2.599 7 D HA 0.264 4.910 4.640 0.009 0.000 0.252 7 D C 0.039 175.704 176.300 -1.058 0.000 1.232 7 D CA -0.010 53.361 54.000 -1.048 0.000 0.819 7 D CB 2.032 42.437 40.800 -0.659 0.000 1.401 7 D HN 0.373 nan 8.370 nan 0.000 0.429 8 S N 0.100 115.181 115.700 -1.031 0.000 2.481 8 S HA 0.356 4.832 4.470 0.009 0.000 0.231 8 S C 1.144 175.365 174.600 -0.633 0.000 0.996 8 S CA 0.911 58.454 58.200 -1.095 0.000 0.942 8 S CB 0.131 62.437 63.200 -1.490 0.000 0.768 8 S HN 0.641 nan 8.310 nan 0.000 0.520 9 G N 0.808 109.292 108.800 -0.526 0.000 2.947 9 G HA2 0.294 4.259 3.960 0.009 0.000 0.115 9 G HA3 0.294 4.259 3.960 0.009 0.000 0.115 9 G C 0.447 175.052 174.900 -0.490 0.000 1.214 9 G CA 0.037 44.902 45.100 -0.392 0.000 1.324 9 G HN 0.752 nan 8.290 nan 0.000 0.645 10 V N -0.061 119.517 119.914 -0.561 0.000 3.506 10 V HA 0.413 4.538 4.120 0.009 0.000 0.263 10 V C 2.291 177.487 176.094 -1.498 0.000 1.203 10 V CA 1.899 63.566 62.300 -1.056 0.000 1.133 10 V CB -0.027 31.495 31.823 -0.501 0.000 0.802 10 V HN 1.038 nan 8.190 nan 0.000 0.459 11 G N 1.480 109.572 108.800 -1.180 0.000 2.450 11 G HA2 -0.128 3.837 3.960 0.009 0.000 0.220 11 G HA3 -0.128 3.837 3.960 0.009 0.000 0.220 11 G C 1.480 175.784 174.900 -0.993 0.000 1.130 11 G CA 0.805 45.009 45.100 -1.493 0.000 0.760 11 G HN 0.756 nan 8.290 nan 0.000 0.557 12 G N 0.166 108.587 108.800 -0.631 0.000 2.535 12 G HA2 -0.097 3.868 3.960 0.009 0.000 0.218 12 G HA3 -0.097 3.868 3.960 0.009 0.000 0.218 12 G C 1.450 176.333 174.900 -0.029 0.000 1.122 12 G CA 0.144 45.099 45.100 -0.242 0.000 0.769 12 G HN 0.489 nan 8.290 nan 0.000 0.549 13 F N 1.761 121.495 119.950 -0.360 0.000 2.333 13 F HA -0.144 4.390 4.527 0.010 0.000 0.300 13 F C 3.006 178.806 175.800 -0.001 0.000 1.083 13 F CA 0.673 58.517 58.000 -0.261 0.000 1.395 13 F CB 0.124 38.867 39.000 -0.428 0.000 1.056 13 F HN 0.280 nan 8.300 nan 0.000 0.529 14 S N -0.349 115.454 115.700 0.171 0.000 2.402 14 S HA -0.115 4.361 4.470 0.009 0.000 0.229 14 S C 1.782 176.562 174.600 0.300 0.000 1.021 14 S CA 1.135 59.542 58.200 0.345 0.000 0.974 14 S CB -0.872 62.523 63.200 0.324 0.000 0.800 14 S HN 0.170 nan 8.310 nan 0.000 0.484 15 V N 1.406 121.444 119.914 0.207 0.000 2.535 15 V HA 0.039 4.165 4.120 0.009 0.000 0.246 15 V C 2.395 178.623 176.094 0.223 0.000 1.045 15 V CA 1.204 63.631 62.300 0.212 0.000 1.058 15 V CB -0.782 31.125 31.823 0.142 0.000 0.689 15 V HN 0.441 nan 8.190 nan 0.000 0.461 16 L N 0.785 122.159 121.223 0.251 0.000 2.079 16 L HA -0.177 4.168 4.340 0.009 0.000 0.210 16 L C 2.383 179.357 176.870 0.172 0.000 1.081 16 L CA 2.114 57.093 54.840 0.232 0.000 0.752 16 L CB -0.819 41.396 42.059 0.260 0.000 0.896 16 L HN 0.281 nan 8.230 nan 0.000 0.433 17 K N -1.121 119.392 120.400 0.189 0.000 2.032 17 K HA -0.167 4.159 4.320 0.009 0.000 0.209 17 K C 2.037 178.703 176.600 0.111 0.000 1.048 17 K CA 1.795 58.170 56.287 0.147 0.000 0.927 17 K CB -0.118 32.496 32.500 0.190 0.000 0.712 17 K HN 0.402 nan 8.250 nan 0.000 0.441 18 S N 1.216 116.997 115.700 0.135 0.000 2.368 18 S HA -0.097 4.379 4.470 0.009 0.000 0.224 18 S C 1.905 176.559 174.600 0.090 0.000 1.029 18 S CA 1.140 59.392 58.200 0.087 0.000 0.988 18 S CB -0.240 63.027 63.200 0.113 0.000 0.838 18 S HN 0.236 nan 8.310 nan 0.000 0.462 19 L N 1.160 122.465 121.223 0.136 0.000 2.012 19 L HA -0.125 4.221 4.340 0.009 0.000 0.210 19 L C 2.296 179.226 176.870 0.099 0.000 1.073 19 L CA 1.156 56.090 54.840 0.157 0.000 0.748 19 L CB -0.644 41.549 42.059 0.223 0.000 0.891 19 L HN 0.285 nan 8.230 nan 0.000 0.431 20 L N -0.238 121.031 121.223 0.077 0.000 2.046 20 L HA -0.255 4.090 4.340 0.009 0.000 0.208 20 L C 2.706 179.562 176.870 -0.024 0.000 1.077 20 L CA 1.457 56.310 54.840 0.022 0.000 0.747 20 L CB -0.567 41.500 42.059 0.012 0.000 0.896 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 K N 0.549 120.941 120.400 -0.012 0.000 2.097 21 K HA -0.161 4.165 4.320 0.009 0.000 0.206 21 K C 2.029 178.604 176.600 -0.042 0.000 1.049 21 K CA 1.313 57.579 56.287 -0.034 0.000 0.933 21 K CB -0.048 32.439 32.500 -0.021 0.000 0.717 21 K HN 0.269 nan 8.250 nan 0.000 0.442 22 A N 1.049 123.851 122.820 -0.029 0.000 2.119 22 A HA -0.011 4.315 4.320 0.009 0.000 0.217 22 A C 0.325 177.859 177.584 -0.082 0.000 1.153 22 A CA 0.688 52.696 52.037 -0.048 0.000 0.692 22 A CB -0.291 18.687 19.000 -0.036 0.000 0.799 22 A HN 0.488 nan 8.150 nan 0.000 0.458 23 R N -1.629 118.824 120.500 -0.080 0.000 3.264 23 R HA -0.179 4.167 4.340 0.009 0.000 0.251 23 R C 0.219 176.421 176.300 -0.164 0.000 0.971 23 R CA 0.678 56.720 56.100 -0.098 0.000 0.658 23 R CB -2.147 28.099 30.300 -0.090 0.000 1.095 23 R HN 0.583 nan 8.270 nan 0.000 0.443 24 L N -1.084 119.969 121.223 -0.282 0.000 2.357 24 L HA 0.207 4.553 4.340 0.009 0.000 0.211 24 L C 0.652 177.079 176.870 -0.737 0.000 1.075 24 L CA 0.844 55.319 54.840 -0.608 0.000 0.830 24 L CB 0.105 41.565 42.059 -0.998 0.000 0.996 24 L HN 0.054 nan 8.230 nan 0.000 0.467 25 F N -0.818 119.129 119.950 -0.005 0.000 2.532 25 F HA 0.293 4.826 4.527 0.009 0.000 0.321 25 F C 0.750 176.549 175.800 -0.001 0.000 1.089 25 F CA -0.927 57.068 58.000 -0.008 0.000 0.926 25 F CB 1.158 40.153 39.000 -0.010 0.000 1.168 25 F HN -0.250 nan 8.300 nan 0.000 0.459 26 D N 0.259 120.771 120.400 0.186 0.000 2.289 26 D HA -0.027 4.619 4.640 0.009 0.000 0.207 26 D C 0.074 176.440 176.300 0.111 0.000 0.966 26 D CA 1.047 55.115 54.000 0.114 0.000 0.868 26 D CB 0.391 41.240 40.800 0.082 0.000 0.943 26 D HN 0.588 nan 8.370 nan 0.000 0.514 27 E N 0.188 120.461 120.200 0.122 0.000 2.275 27 E HA 0.469 4.825 4.350 0.009 0.000 0.270 27 E C -1.341 175.292 176.600 0.055 0.000 0.882 27 E CA -0.467 55.982 56.400 0.082 0.000 0.758 27 E CB 1.607 31.348 29.700 0.068 0.000 1.195 27 E HN -0.130 nan 8.360 nan 0.000 0.419 28 I N 5.080 125.677 120.570 0.045 0.000 2.499 28 I HA 0.340 4.516 4.170 0.009 0.000 0.288 28 I C -0.765 175.384 176.117 0.053 0.000 1.048 28 I CA -0.962 60.352 61.300 0.024 0.000 1.062 28 I CB 1.632 39.655 38.000 0.038 0.000 1.238 28 I HN 0.458 nan 8.210 nan 0.000 0.426 29 I N 6.427 127.065 120.570 0.113 0.000 2.330 29 I HA 0.220 4.395 4.170 0.009 0.000 0.286 29 I C -0.577 175.770 176.117 0.383 0.000 1.025 29 I CA -0.575 60.867 61.300 0.236 0.000 1.197 29 I CB 0.600 38.750 38.000 0.250 0.000 1.358 29 I HN 0.495 nan 8.210 nan 0.000 0.467 30 Y N 7.762 128.170 120.300 0.179 0.000 2.326 30 Y HA 0.351 4.907 4.550 0.009 0.000 0.337 30 Y C -1.108 175.011 175.900 0.364 0.000 1.023 30 Y CA -0.414 57.828 58.100 0.237 0.000 1.143 30 Y CB 1.017 39.517 38.460 0.067 0.000 1.183 30 Y HN 0.492 nan 8.280 nan 0.000 0.485 31 Y N 5.112 125.365 120.300 -0.078 0.000 2.338 31 Y HA 0.656 5.212 4.550 0.010 0.000 0.333 31 Y C -0.655 175.087 175.900 -0.264 0.000 0.968 31 Y CA -1.405 56.583 58.100 -0.186 0.000 1.123 31 Y CB 1.574 39.694 38.460 -0.567 0.000 1.165 31 Y HN 0.737 nan 8.280 nan 0.000 0.452 32 G N 4.002 112.390 108.800 -0.687 0.000 2.557 32 G HA2 0.206 4.171 3.960 0.009 0.000 0.310 32 G HA3 0.206 4.171 3.960 0.009 0.000 0.310 32 G C -1.031 173.373 174.900 -0.825 0.000 1.328 32 G CA -0.693 44.028 45.100 -0.631 0.000 0.945 32 G HN 0.618 nan 8.290 nan 0.000 0.494 33 D N 2.307 122.276 120.400 -0.719 0.000 2.982 33 D HA -0.004 4.642 4.640 0.009 0.000 0.238 33 D C 2.146 178.255 176.300 -0.318 0.000 1.168 33 D CA 0.311 54.019 54.000 -0.487 0.000 0.947 33 D CB -0.018 40.685 40.800 -0.161 0.000 1.147 33 D HN 0.314 nan 8.370 nan 0.000 0.450 34 S N -0.595 114.933 115.700 -0.287 0.000 2.440 34 S HA -0.228 4.248 4.470 0.009 0.000 0.240 34 S C 2.010 176.540 174.600 -0.117 0.000 1.014 34 S CA 0.793 58.891 58.200 -0.170 0.000 0.980 34 S CB -0.152 62.983 63.200 -0.108 0.000 0.775 34 S HN 0.316 nan 8.310 nan 0.000 0.499 35 A N 1.819 124.564 122.820 -0.125 0.000 2.066 35 A HA 0.138 4.464 4.320 0.009 0.000 0.218 35 A C 2.266 179.806 177.584 -0.074 0.000 1.157 35 A CA 0.712 52.693 52.037 -0.093 0.000 0.670 35 A CB -0.229 18.721 19.000 -0.084 0.000 0.804 35 A HN 0.606 nan 8.150 nan 0.000 0.453 36 R N -1.328 119.112 120.500 -0.100 0.000 2.476 36 R HA 0.230 4.576 4.340 0.009 0.000 0.276 36 R C 0.164 176.491 176.300 0.045 0.000 0.941 36 R CA -0.123 55.938 56.100 -0.065 0.000 1.088 36 R CB 0.275 30.403 30.300 -0.287 0.000 1.216 36 R HN 0.266 nan 8.270 nan 0.000 0.533 37 V N 4.332 124.232 119.914 -0.023 0.000 2.788 37 V HA 0.084 4.210 4.120 0.009 0.000 0.307 37 V C -1.875 174.250 176.094 0.051 0.000 1.069 37 V CA -1.122 61.158 62.300 -0.033 0.000 1.173 37 V CB 0.860 32.606 31.823 -0.128 0.000 0.925 37 V HN 0.104 nan 8.190 nan 0.000 0.492 38 P HA 0.289 nan 4.420 nan 0.000 0.281 38 P C -0.594 176.888 177.300 0.303 0.000 1.264 38 P CA -0.282 62.869 63.100 0.086 0.000 0.824 38 P CB 1.125 32.848 31.700 0.039 0.000 1.092 39 Y N -0.081 120.247 120.300 0.046 0.000 2.479 39 Y HA 0.141 4.696 4.550 0.008 0.000 0.283 39 Y C 2.677 178.611 175.900 0.057 0.000 1.109 39 Y CA 1.017 59.186 58.100 0.115 0.000 1.239 39 Y CB -1.443 37.084 38.460 0.111 0.000 1.108 39 Y HN 0.467 nan 8.280 nan 0.000 0.548 40 G N -0.312 108.595 108.800 0.178 0.000 2.462 40 G HA2 -0.246 3.720 3.960 0.009 0.000 0.220 40 G HA3 -0.246 3.720 3.960 0.009 0.000 0.220 40 G C 1.433 176.372 174.900 0.065 0.000 1.121 40 G CA 1.774 46.926 45.100 0.086 0.000 0.758 40 G HN 0.444 nan 8.290 nan 0.000 0.559 41 T N -2.388 112.211 114.554 0.076 0.000 3.122 41 T HA 0.404 4.759 4.350 0.009 0.000 0.250 41 T C 0.805 175.534 174.700 0.049 0.000 1.067 41 T CA -0.153 61.981 62.100 0.056 0.000 0.966 41 T CB 0.419 69.322 68.868 0.058 0.000 1.002 41 T HN 0.185 nan 8.240 nan 0.000 0.542 42 K N 1.557 121.988 120.400 0.052 0.000 2.393 42 K HA 0.516 4.842 4.320 0.009 0.000 0.241 42 K C -0.571 176.008 176.600 -0.034 0.000 1.055 42 K CA -0.974 55.319 56.287 0.010 0.000 0.951 42 K CB 0.700 33.209 32.500 0.014 0.000 1.285 42 K HN 0.395 nan 8.250 nan 0.000 0.500 43 D N -0.837 119.514 120.400 -0.081 0.000 2.294 43 D HA 0.152 4.798 4.640 0.009 0.000 0.250 43 D C -2.136 174.087 176.300 -0.128 0.000 1.058 43 D CA -1.597 52.349 54.000 -0.090 0.000 0.950 43 D CB 1.057 41.805 40.800 -0.087 0.000 1.158 43 D HN 0.024 nan 8.370 nan 0.000 0.453 44 P HA -0.177 nan 4.420 nan 0.000 0.215 44 P C 1.143 178.359 177.300 -0.140 0.000 1.157 44 P CA 1.534 64.574 63.100 -0.099 0.000 0.874 44 P CB -0.003 31.657 31.700 -0.066 0.000 0.790 45 T N -1.309 113.160 114.554 -0.142 0.000 2.746 45 T HA -0.125 4.230 4.350 0.009 0.000 0.267 45 T C 1.788 176.331 174.700 -0.261 0.000 1.039 45 T CA 1.963 63.967 62.100 -0.161 0.000 1.142 45 T CB -1.268 67.523 68.868 -0.128 0.000 0.866 45 T HN 0.185 nan 8.240 nan 0.000 0.444 46 T N 2.096 116.445 114.554 -0.343 0.000 2.708 46 T HA 0.032 4.387 4.350 0.009 0.000 0.266 46 T C 1.987 176.112 174.700 -0.958 0.000 1.037 46 T CA 0.945 62.666 62.100 -0.633 0.000 1.146 46 T CB -0.412 68.091 68.868 -0.608 0.000 0.865 46 T HN 0.331 nan 8.240 nan 0.000 0.435 47 I N 0.660 120.853 120.570 -0.629 0.000 2.286 47 I HA -0.171 4.004 4.170 0.009 0.000 0.248 47 I C 2.482 178.450 176.117 -0.249 0.000 1.115 47 I CA 1.312 62.326 61.300 -0.477 0.000 1.392 47 I CB -0.302 37.575 38.000 -0.205 0.000 1.065 47 I HN 0.192 nan 8.210 nan 0.000 0.418 48 K N 0.253 120.537 120.400 -0.194 0.000 2.097 48 K HA -0.252 4.073 4.320 0.009 0.000 0.206 48 K C 2.169 178.714 176.600 -0.091 0.000 1.049 48 K CA 1.369 57.597 56.287 -0.098 0.000 0.933 48 K CB -0.174 32.269 32.500 -0.094 0.000 0.717 48 K HN 0.146 nan 8.250 nan 0.000 0.442 49 Q N 0.361 120.061 119.800 -0.167 0.000 2.119 49 Q HA -0.102 4.244 4.340 0.009 0.000 0.201 49 Q C 1.654 177.691 176.000 0.062 0.000 0.972 49 Q CA 1.486 57.230 55.803 -0.097 0.000 0.847 49 Q CB -0.091 28.560 28.738 -0.144 0.000 0.903 49 Q HN 0.149 nan 8.270 nan 0.000 0.433 50 F N -0.321 119.568 119.950 -0.101 0.000 2.171 50 F HA 0.064 4.595 4.527 0.008 0.000 0.300 50 F C 2.208 178.030 175.800 0.036 0.000 1.090 50 F CA 1.130 59.093 58.000 -0.063 0.000 1.293 50 F CB -1.289 37.530 39.000 -0.301 0.000 1.013 50 F HN 0.278 nan 8.300 nan 0.000 0.486 51 G N 0.201 109.151 108.800 0.249 0.000 2.421 51 G HA2 -0.187 3.778 3.960 0.009 0.000 0.216 51 G HA3 -0.187 3.778 3.960 0.009 0.000 0.216 51 G C 1.860 176.784 174.900 0.041 0.000 1.171 51 G CA 0.684 45.901 45.100 0.195 0.000 0.775 51 G HN 0.325 nan 8.290 nan 0.000 0.543 52 L N 0.017 121.252 121.223 0.020 0.000 2.083 52 L HA -0.029 4.316 4.340 0.009 0.000 0.209 52 L C 2.793 179.650 176.870 -0.022 0.000 1.083 52 L CA 1.113 55.937 54.840 -0.026 0.000 0.752 52 L CB -0.425 41.583 42.059 -0.085 0.000 0.899 52 L HN 0.288 nan 8.230 nan 0.000 0.433 53 E N 0.172 120.378 120.200 0.010 0.000 2.204 53 E HA -0.162 4.194 4.350 0.009 0.000 0.194 53 E C 2.279 178.851 176.600 -0.046 0.000 0.989 53 E CA 0.901 57.306 56.400 0.009 0.000 0.824 53 E CB -0.050 29.692 29.700 0.071 0.000 0.756 53 E HN 0.480 nan 8.360 nan 0.000 0.477 54 A N 0.861 123.596 122.820 -0.143 0.000 1.930 54 A HA -0.130 4.196 4.320 0.009 0.000 0.217 54 A C 2.093 179.637 177.584 -0.066 0.000 1.175 54 A CA 0.850 52.685 52.037 -0.337 0.000 0.627 54 A CB -0.426 17.830 19.000 -1.239 0.000 0.815 54 A HN 0.155 nan 8.150 nan 0.000 0.443 55 L N -0.509 120.696 121.223 -0.030 0.000 2.141 55 L HA -0.158 4.187 4.340 0.009 0.000 0.209 55 L C 1.841 178.733 176.870 0.037 0.000 1.094 55 L CA 1.163 56.035 54.840 0.054 0.000 0.763 55 L CB -0.498 41.577 42.059 0.027 0.000 0.908 55 L HN 0.324 nan 8.230 nan 0.000 0.437 56 D N -0.325 120.068 120.400 -0.012 0.000 2.144 56 D HA -0.203 4.443 4.640 0.009 0.000 0.200 56 D C 1.895 178.135 176.300 -0.101 0.000 0.978 56 D CA 1.086 55.061 54.000 -0.043 0.000 0.833 56 D CB -0.136 40.640 40.800 -0.039 0.000 0.961 56 D HN 0.230 nan 8.370 nan 0.000 0.470 57 F N 0.411 120.187 119.950 -0.291 0.000 2.171 57 F HA -0.142 4.392 4.527 0.011 0.000 0.300 57 F C 1.895 177.449 175.800 -0.410 0.000 1.090 57 F CA 1.239 58.940 58.000 -0.498 0.000 1.293 57 F CB -0.324 38.055 39.000 -1.034 0.000 1.013 57 F HN -0.164 nan 8.300 nan 0.000 0.486 58 F N 0.208 120.025 119.950 -0.222 0.000 2.367 58 F HA -0.007 4.525 4.527 0.009 0.000 0.298 58 F C 2.262 177.967 175.800 -0.158 0.000 1.094 58 F CA 0.735 58.627 58.000 -0.180 0.000 1.409 58 F CB -0.425 38.541 39.000 -0.057 0.000 1.064 58 F HN -0.151 nan 8.300 nan 0.000 0.528 59 K N 1.306 121.710 120.400 0.006 0.000 2.034 59 K HA -0.198 4.128 4.320 0.009 0.000 0.214 59 K C -0.861 175.680 176.600 -0.098 0.000 1.051 59 K CA 1.965 58.230 56.287 -0.035 0.000 0.931 59 K CB -1.568 30.900 32.500 -0.054 0.000 0.715 59 K HN 0.064 nan 8.250 nan 0.000 0.446 60 P HA -0.086 nan 4.420 nan 0.000 0.220 60 P C 0.308 177.406 177.300 -0.337 0.000 1.148 60 P CA 1.307 64.225 63.100 -0.303 0.000 0.803 60 P CB -0.016 31.415 31.700 -0.448 0.000 0.782 61 H N -0.718 118.217 119.070 -0.225 0.000 2.556 61 H HA 0.078 4.640 4.556 0.010 0.000 0.268 61 H C 0.046 175.343 175.328 -0.052 0.000 0.996 61 H CA 0.207 56.172 56.048 -0.139 0.000 1.157 61 H CB -0.795 28.891 29.762 -0.126 0.000 1.355 61 H HN 0.156 nan 8.280 nan 0.000 0.597 62 E N 0.435 120.651 120.200 0.027 0.000 2.222 62 E HA -0.205 4.151 4.350 0.009 0.000 0.189 62 E C -0.405 176.208 176.600 0.022 0.000 1.415 62 E CA 0.348 56.755 56.400 0.010 0.000 0.689 62 E CB -1.688 28.004 29.700 -0.012 0.000 1.107 62 E HN 0.641 nan 8.360 nan 0.000 0.350 63 I N -2.793 117.792 120.570 0.024 0.000 2.713 63 I HA 0.208 4.384 4.170 0.009 0.000 0.300 63 I C 1.148 177.222 176.117 -0.071 0.000 1.009 63 I CA -0.517 60.764 61.300 -0.032 0.000 1.305 63 I CB 0.931 38.879 38.000 -0.087 0.000 1.430 63 I HN -0.015 nan 8.210 nan 0.000 0.546 64 E N 2.139 122.275 120.200 -0.107 0.000 2.415 64 E HA 0.231 4.587 4.350 0.009 0.000 0.197 64 E C -0.482 176.029 176.600 -0.149 0.000 1.007 64 E CA 0.198 56.532 56.400 -0.110 0.000 0.890 64 E CB 0.776 30.412 29.700 -0.106 0.000 0.891 64 E HN 0.509 nan 8.360 nan 0.000 0.496 65 L N 0.673 121.774 121.223 -0.204 0.000 2.513 65 L HA 0.411 4.757 4.340 0.009 0.000 0.261 65 L C -2.171 174.546 176.870 -0.255 0.000 0.945 65 L CA -1.031 53.682 54.840 -0.212 0.000 0.848 65 L CB 2.042 43.933 42.059 -0.280 0.000 1.334 65 L HN -0.100 nan 8.230 nan 0.000 0.407 66 L N 5.407 126.508 121.223 -0.204 0.000 2.325 66 L HA 0.651 4.997 4.340 0.009 0.000 0.281 66 L C -1.156 175.623 176.870 -0.152 0.000 1.004 66 L CA -0.081 54.595 54.840 -0.273 0.000 0.823 66 L CB 1.287 43.171 42.059 -0.291 0.000 1.236 66 L HN 0.581 nan 8.230 nan 0.000 0.415 67 I N 5.873 126.348 120.570 -0.159 0.000 2.315 67 I HA 0.252 4.428 4.170 0.009 0.000 0.291 67 I C -0.418 175.691 176.117 -0.013 0.000 1.006 67 I CA -0.734 60.535 61.300 -0.051 0.000 1.265 67 I CB 1.572 39.552 38.000 -0.034 0.000 1.387 67 I HN 0.277 nan 8.210 nan 0.000 0.475 68 V N 7.291 127.224 119.914 0.033 0.000 2.322 68 V HA 0.151 4.277 4.120 0.009 0.000 0.258 68 V C 1.177 177.255 176.094 -0.027 0.000 1.074 68 V CA -0.010 62.329 62.300 0.064 0.000 0.909 68 V CB 0.755 32.650 31.823 0.120 0.000 1.090 68 V HN 0.981 nan 8.190 nan 0.000 0.486 69 A N 3.332 126.097 122.820 -0.092 0.000 2.014 69 A HA -0.096 4.230 4.320 0.009 0.000 0.218 69 A C 1.384 178.874 177.584 -0.156 0.000 1.163 69 A CA 0.615 52.593 52.037 -0.099 0.000 0.652 69 A CB -0.204 18.735 19.000 -0.102 0.000 0.808 69 A HN 0.708 nan 8.150 nan 0.000 0.449 70 C N 1.177 120.322 119.300 -0.259 0.000 2.627 70 C HA 0.245 4.711 4.460 0.009 0.000 0.404 70 C C 1.462 176.379 174.990 -0.122 0.000 1.340 70 C CA -0.399 58.463 59.018 -0.260 0.000 1.758 70 C CB -1.473 26.011 27.740 -0.426 0.000 2.501 70 C HN 0.638 nan 8.230 nan 0.000 0.588 71 N N 2.341 120.987 118.700 -0.090 0.000 2.244 71 N HA -0.085 4.661 4.740 0.009 0.000 0.183 71 N C 1.760 177.272 175.510 0.003 0.000 1.016 71 N CA 1.786 54.824 53.050 -0.019 0.000 0.866 71 N CB -0.045 38.449 38.487 0.011 0.000 0.980 71 N HN 0.773 nan 8.380 nan 0.000 0.430 72 T N 0.036 114.588 114.554 -0.002 0.000 2.701 72 T HA -0.024 4.332 4.350 0.009 0.000 0.263 72 T C 2.008 176.765 174.700 0.096 0.000 1.040 72 T CA 1.246 63.380 62.100 0.057 0.000 1.147 72 T CB -0.452 68.477 68.868 0.101 0.000 0.865 72 T HN 0.317 nan 8.240 nan 0.000 0.426 73 A N 1.302 124.202 122.820 0.133 0.000 1.933 73 A HA -0.095 4.231 4.320 0.009 0.000 0.218 73 A C 2.593 180.245 177.584 0.113 0.000 1.175 73 A CA 1.934 54.090 52.037 0.198 0.000 0.628 73 A CB -0.842 18.308 19.000 0.251 0.000 0.814 73 A HN 0.429 nan 8.150 nan 0.000 0.444 74 S N -0.244 115.483 115.700 0.045 0.000 2.368 74 S HA -0.028 4.448 4.470 0.009 0.000 0.225 74 S C 2.309 176.894 174.600 -0.025 0.000 1.030 74 S CA 1.182 59.386 58.200 0.005 0.000 0.999 74 S CB -0.427 62.751 63.200 -0.037 0.000 0.844 74 S HN 0.799 nan 8.310 nan 0.000 0.459 75 A N 1.005 123.807 122.820 -0.030 0.000 1.930 75 A HA 0.049 4.374 4.320 0.009 0.000 0.217 75 A C 1.935 179.504 177.584 -0.025 0.000 1.175 75 A CA 1.056 53.062 52.037 -0.052 0.000 0.627 75 A CB -0.323 18.660 19.000 -0.029 0.000 0.815 75 A HN 0.387 nan 8.150 nan 0.000 0.443 76 L N -2.195 119.031 121.223 0.006 0.000 2.316 76 L HA 0.216 4.562 4.340 0.009 0.000 0.207 76 L C 2.398 179.274 176.870 0.010 0.000 1.070 76 L CA 1.659 56.500 54.840 0.002 0.000 0.820 76 L CB -1.034 41.024 42.059 -0.002 0.000 0.992 76 L HN 0.424 nan 8.230 nan 0.000 0.466 77 A N -1.262 121.584 122.820 0.043 0.000 2.382 77 A HA 0.091 4.416 4.320 0.009 0.000 0.228 77 A C 1.892 179.515 177.584 0.067 0.000 1.217 77 A CA -0.104 51.966 52.037 0.056 0.000 0.923 77 A CB 0.025 19.080 19.000 0.092 0.000 0.979 77 A HN 0.198 nan 8.150 nan 0.000 0.515 78 L N 0.776 122.034 121.223 0.057 0.000 2.043 78 L HA -0.209 4.136 4.340 0.009 0.000 0.212 78 L C 2.108 179.006 176.870 0.046 0.000 1.075 78 L CA 2.766 57.637 54.840 0.051 0.000 0.752 78 L CB -0.452 41.619 42.059 0.019 0.000 0.891 78 L HN 0.616 nan 8.230 nan 0.000 0.432 79 E N -1.053 119.167 120.200 0.033 0.000 2.051 79 E HA -0.230 4.126 4.350 0.009 0.000 0.192 79 E C 2.026 178.669 176.600 0.072 0.000 0.991 79 E CA 1.265 57.688 56.400 0.038 0.000 0.799 79 E CB -0.052 29.662 29.700 0.023 0.000 0.748 79 E HN 0.501 nan 8.360 nan 0.000 0.449 80 E N 0.170 120.417 120.200 0.079 0.000 2.077 80 E HA -0.204 4.152 4.350 0.009 0.000 0.193 80 E C 2.163 178.866 176.600 0.172 0.000 0.989 80 E CA 1.253 57.728 56.400 0.126 0.000 0.800 80 E CB -0.222 29.507 29.700 0.049 0.000 0.746 80 E HN 0.444 nan 8.360 nan 0.000 0.452 81 M N 0.480 120.146 119.600 0.110 0.000 2.086 81 M HA -0.210 4.275 4.480 0.009 0.000 0.261 81 M C 2.283 178.655 176.300 0.120 0.000 1.067 81 M CA 1.570 56.935 55.300 0.110 0.000 1.116 81 M CB -0.309 32.344 32.600 0.089 0.000 1.348 81 M HN 0.032 nan 8.290 nan 0.000 0.407 82 Q N -0.106 119.749 119.800 0.092 0.000 2.224 82 Q HA -0.173 4.172 4.340 0.009 0.000 0.203 82 Q C 1.990 178.022 176.000 0.054 0.000 0.970 82 Q CA 1.083 56.925 55.803 0.064 0.000 0.865 82 Q CB -0.183 28.583 28.738 0.046 0.000 0.922 82 Q HN 0.467 nan 8.270 nan 0.000 0.445 83 K N 0.196 120.646 120.400 0.084 0.000 2.062 83 K HA -0.118 4.208 4.320 0.009 0.000 0.205 83 K C 0.404 176.912 176.600 -0.152 0.000 1.051 83 K CA 0.960 57.234 56.287 -0.020 0.000 0.941 83 K CB 0.212 32.730 32.500 0.029 0.000 0.719 83 K HN 0.155 nan 8.250 nan 0.000 0.440 84 Y N 0.186 120.486 120.300 0.001 0.000 2.746 84 Y HA 0.285 4.841 4.550 0.010 0.000 0.312 84 Y C -0.178 175.720 175.900 -0.003 0.000 1.117 84 Y CA -0.410 57.689 58.100 -0.002 0.000 1.324 84 Y CB 0.716 39.175 38.460 -0.003 0.000 1.173 84 Y HN -0.130 nan 8.280 nan 0.000 0.529 85 S N -0.322 115.427 115.700 0.082 0.000 2.547 85 S HA 0.383 4.859 4.470 0.009 0.000 0.281 85 S C 0.470 175.080 174.600 0.016 0.000 1.118 85 S CA -0.760 57.470 58.200 0.050 0.000 0.947 85 S CB 1.255 64.484 63.200 0.049 0.000 1.053 85 S HN 0.363 nan 8.310 nan 0.000 0.482 86 K N 2.391 122.796 120.400 0.008 0.000 2.400 86 K HA 0.229 4.555 4.320 0.009 0.000 0.194 86 K C 0.707 177.308 176.600 0.002 0.000 1.033 86 K CA 0.480 56.766 56.287 -0.000 0.000 1.021 86 K CB -0.139 32.358 32.500 -0.004 0.000 0.808 86 K HN 0.735 nan 8.250 nan 0.000 0.505 87 I N -0.419 120.150 120.570 -0.001 0.000 2.577 87 I HA 0.372 4.547 4.170 0.009 0.000 0.305 87 I C -2.526 173.594 176.117 0.005 0.000 0.986 87 I CA -2.936 58.358 61.300 -0.009 0.000 1.189 87 I CB 0.934 38.913 38.000 -0.035 0.000 1.355 87 I HN -0.228 nan 8.210 nan 0.000 0.476 88 P HA 0.246 nan 4.420 nan 0.000 0.268 88 P C -0.863 176.459 177.300 0.037 0.000 1.204 88 P CA 0.327 63.463 63.100 0.061 0.000 0.768 88 P CB 0.958 32.739 31.700 0.135 0.000 0.842 89 I N 2.846 123.448 120.570 0.054 0.000 2.418 89 I HA 0.297 4.472 4.170 0.009 0.000 0.287 89 I C -0.232 175.927 176.117 0.070 0.000 1.008 89 I CA -1.098 60.225 61.300 0.038 0.000 1.104 89 I CB 2.239 40.259 38.000 0.034 0.000 1.264 89 I HN 0.011 nan 8.210 nan 0.000 0.438 90 V N 5.020 124.980 119.914 0.077 0.000 2.448 90 V HA 0.661 4.787 4.120 0.009 0.000 0.295 90 V C 0.591 176.716 176.094 0.050 0.000 1.025 90 V CA -0.465 61.894 62.300 0.098 0.000 0.859 90 V CB 1.564 33.511 31.823 0.207 0.000 0.988 90 V HN 0.886 nan 8.190 nan 0.000 0.431 91 G N 1.820 110.624 108.800 0.006 0.000 2.531 91 G HA2 0.512 4.477 3.960 0.009 0.000 0.313 91 G HA3 0.512 4.477 3.960 0.009 0.000 0.313 91 G C 0.552 175.431 174.900 -0.034 0.000 1.238 91 G CA 0.002 45.094 45.100 -0.014 0.000 0.994 91 G HN 1.015 nan 8.290 nan 0.000 0.493 92 V N -1.557 118.337 119.914 -0.033 0.000 3.514 92 V HA 0.338 4.463 4.120 0.009 0.000 0.301 92 V C 1.516 177.588 176.094 -0.037 0.000 1.346 92 V CA 0.145 62.437 62.300 -0.012 0.000 1.156 92 V CB -1.043 30.793 31.823 0.021 0.000 1.029 92 V HN 0.599 nan 8.190 nan 0.000 0.428 93 I N -0.560 119.923 120.570 -0.146 0.000 2.499 93 I HA 0.076 4.251 4.170 0.009 0.000 0.243 93 I C 2.647 178.629 176.117 -0.226 0.000 1.085 93 I CA 0.639 61.753 61.300 -0.310 0.000 1.422 93 I CB -0.253 37.429 38.000 -0.530 0.000 1.165 93 I HN 0.166 nan 8.210 nan 0.000 0.440 94 E N 1.224 121.289 120.200 -0.225 0.000 2.070 94 E HA -0.203 4.153 4.350 0.009 0.000 0.197 94 E C -0.309 176.159 176.600 -0.220 0.000 1.004 94 E CA 1.639 57.908 56.400 -0.218 0.000 0.805 94 E CB -1.870 27.675 29.700 -0.259 0.000 0.744 94 E HN 0.391 nan 8.360 nan 0.000 0.451 95 P HA -0.052 nan 4.420 nan 0.000 0.218 95 P C 1.475 178.758 177.300 -0.027 0.000 1.148 95 P CA 1.342 64.329 63.100 -0.188 0.000 0.822 95 P CB 0.037 31.670 31.700 -0.111 0.000 0.784 96 S N -0.990 114.714 115.700 0.007 0.000 2.368 96 S HA -0.112 4.363 4.470 0.009 0.000 0.224 96 S C 1.742 176.366 174.600 0.040 0.000 1.029 96 S CA 0.984 59.227 58.200 0.071 0.000 0.988 96 S CB -0.918 62.393 63.200 0.185 0.000 0.838 96 S HN 0.036 nan 8.310 nan 0.000 0.462 97 I N 1.896 122.474 120.570 0.014 0.000 2.226 97 I HA -0.125 4.051 4.170 0.009 0.000 0.245 97 I C 2.006 178.126 176.117 0.005 0.000 1.100 97 I CA 1.128 62.425 61.300 -0.006 0.000 1.374 97 I CB -0.671 37.323 38.000 -0.009 0.000 1.057 97 I HN 0.237 nan 8.210 nan 0.000 0.413 98 L N -0.211 121.016 121.223 0.007 0.000 2.083 98 L HA -0.208 4.138 4.340 0.009 0.000 0.209 98 L C 2.601 179.505 176.870 0.057 0.000 1.083 98 L CA 1.322 56.188 54.840 0.043 0.000 0.752 98 L CB -0.833 41.258 42.059 0.054 0.000 0.899 98 L HN 0.248 nan 8.230 nan 0.000 0.433 99 A N 0.140 122.988 122.820 0.048 0.000 1.929 99 A HA -0.112 4.214 4.320 0.009 0.000 0.216 99 A C 2.216 179.818 177.584 0.031 0.000 1.176 99 A CA 1.174 53.241 52.037 0.051 0.000 0.628 99 A CB -0.476 18.558 19.000 0.057 0.000 0.816 99 A HN 0.325 nan 8.150 nan 0.000 0.444 100 I N -0.425 120.142 120.570 -0.005 0.000 2.202 100 I HA -0.253 3.923 4.170 0.009 0.000 0.242 100 I C 2.514 178.648 176.117 0.029 0.000 1.091 100 I CA 1.723 62.986 61.300 -0.062 0.000 1.368 100 I CB -0.267 37.593 38.000 -0.232 0.000 1.058 100 I HN 0.389 nan 8.210 nan 0.000 0.410 101 K N 1.286 121.740 120.400 0.091 0.000 2.089 101 K HA -0.285 4.041 4.320 0.009 0.000 0.210 101 K C 2.332 179.025 176.600 0.155 0.000 1.048 101 K CA 1.906 58.326 56.287 0.222 0.000 0.926 101 K CB -0.133 32.467 32.500 0.166 0.000 0.714 101 K HN 0.156 nan 8.250 nan 0.000 0.448 102 R N 0.062 120.620 120.500 0.097 0.000 2.119 102 R HA -0.041 4.305 4.340 0.009 0.000 0.222 102 R C 1.990 178.328 176.300 0.064 0.000 1.088 102 R CA 1.282 57.426 56.100 0.073 0.000 0.984 102 R CB 0.185 30.520 30.300 0.059 0.000 0.884 102 R HN 0.339 nan 8.270 nan 0.000 0.447 103 Q N -0.792 119.044 119.800 0.060 0.000 2.376 103 Q HA 0.122 4.467 4.340 0.009 0.000 0.206 103 Q C -0.403 175.632 176.000 0.057 0.000 0.921 103 Q CA 0.306 56.137 55.803 0.046 0.000 0.911 103 Q CB 1.386 30.141 28.738 0.028 0.000 1.032 103 Q HN 0.055 nan 8.270 nan 0.000 0.510 104 V N 1.411 121.384 119.914 0.099 0.000 2.284 104 V HA 0.104 4.230 4.120 0.009 0.000 0.274 104 V C 0.330 176.536 176.094 0.186 0.000 1.023 104 V CA -0.175 62.210 62.300 0.141 0.000 0.808 104 V CB 1.278 33.201 31.823 0.167 0.000 1.035 104 V HN 0.122 nan 8.190 nan 0.000 0.445 105 E N 2.296 122.553 120.200 0.095 0.000 2.152 105 E HA -0.115 4.240 4.350 0.009 0.000 0.192 105 E C 0.939 177.546 176.600 0.012 0.000 0.983 105 E CA 0.672 57.100 56.400 0.048 0.000 0.818 105 E CB 0.210 29.925 29.700 0.025 0.000 0.758 105 E HN 0.768 nan 8.360 nan 0.000 0.467 106 D N 0.211 120.631 120.400 0.034 0.000 2.344 106 D HA -0.017 4.628 4.640 0.009 0.000 0.253 106 D C 0.399 176.697 176.300 -0.005 0.000 1.255 106 D CA 0.059 54.063 54.000 0.006 0.000 0.894 106 D CB 0.607 41.419 40.800 0.020 0.000 1.067 106 D HN -0.134 nan 8.370 nan 0.000 0.492 107 K N 2.670 122.989 120.400 -0.135 0.000 2.442 107 K HA -0.106 4.220 4.320 0.009 0.000 0.198 107 K C 1.186 177.746 176.600 -0.066 0.000 1.042 107 K CA 0.351 56.464 56.287 -0.290 0.000 0.958 107 K CB -0.089 32.206 32.500 -0.340 0.000 0.766 107 K HN 0.552 nan 8.250 nan 0.000 0.474 108 N N 0.353 119.044 118.700 -0.016 0.000 2.280 108 N HA 0.030 4.776 4.740 0.009 0.000 0.192 108 N C -0.295 175.235 175.510 0.033 0.000 1.109 108 N CA -0.179 52.877 53.050 0.011 0.000 0.855 108 N CB 0.372 38.856 38.487 -0.006 0.000 0.974 108 N HN -0.020 nan 8.380 nan 0.000 0.482 109 A N 2.556 125.413 122.820 0.060 0.000 2.546 109 A HA 0.143 4.469 4.320 0.009 0.000 0.243 109 A C -2.249 175.349 177.584 0.023 0.000 1.063 109 A CA -0.793 51.269 52.037 0.042 0.000 0.757 109 A CB -0.040 18.998 19.000 0.063 0.000 0.991 109 A HN 0.224 nan 8.150 nan 0.000 0.503 110 P HA 0.262 nan 4.420 nan 0.000 0.276 110 P C -0.784 176.455 177.300 -0.101 0.000 1.264 110 P CA 0.501 63.564 63.100 -0.061 0.000 0.769 110 P CB 0.361 32.014 31.700 -0.079 0.000 0.840 111 I N 4.405 124.911 120.570 -0.107 0.000 2.377 111 I HA 0.340 4.516 4.170 0.009 0.000 0.293 111 I C 0.182 176.183 176.117 -0.193 0.000 0.987 111 I CA -1.092 60.116 61.300 -0.153 0.000 1.185 111 I CB 1.853 39.762 38.000 -0.151 0.000 1.341 111 I HN 0.185 nan 8.210 nan 0.000 0.455 112 L N 7.942 129.037 121.223 -0.213 0.000 2.333 112 L HA 0.578 4.924 4.340 0.009 0.000 0.280 112 L C -0.885 175.877 176.870 -0.180 0.000 1.004 112 L CA -0.405 54.310 54.840 -0.209 0.000 0.820 112 L CB 1.717 43.638 42.059 -0.230 0.000 1.247 112 L HN 0.299 nan 8.230 nan 0.000 0.416 113 V N 6.540 126.359 119.914 -0.157 0.000 2.370 113 V HA 0.452 4.578 4.120 0.009 0.000 0.283 113 V C 0.018 176.088 176.094 -0.040 0.000 1.023 113 V CA -0.502 61.719 62.300 -0.132 0.000 0.857 113 V CB 1.248 33.054 31.823 -0.029 0.000 0.985 113 V HN 0.615 nan 8.190 nan 0.000 0.443 114 L N 4.674 125.892 121.223 -0.008 0.000 2.325 114 L HA 0.996 5.342 4.340 0.009 0.000 0.278 114 L C 0.627 177.624 176.870 0.210 0.000 1.023 114 L CA -0.133 54.790 54.840 0.139 0.000 0.811 114 L CB 1.764 43.976 42.059 0.256 0.000 1.249 114 L HN 0.807 nan 8.230 nan 0.000 0.431 115 G N 0.248 109.182 108.800 0.223 0.000 2.554 115 G HA2 0.466 4.431 3.960 0.009 0.000 0.306 115 G HA3 0.466 4.431 3.960 0.009 0.000 0.306 115 G C -0.811 174.152 174.900 0.105 0.000 1.320 115 G CA -0.198 44.985 45.100 0.139 0.000 0.800 115 G HN 0.555 nan 8.290 nan 0.000 0.481 116 T N -1.307 113.266 114.554 0.032 0.000 2.754 116 T HA 0.329 4.685 4.350 0.009 0.000 0.286 116 T C 1.284 175.991 174.700 0.011 0.000 0.997 116 T CA 0.131 62.242 62.100 0.018 0.000 0.982 116 T CB 1.377 70.245 68.868 0.000 0.000 1.027 116 T HN 0.514 nan 8.240 nan 0.000 0.529 117 K N 0.409 120.813 120.400 0.007 0.000 2.026 117 K HA -0.060 4.265 4.320 0.009 0.000 0.208 117 K C 2.670 179.277 176.600 0.011 0.000 1.048 117 K CA 1.296 57.587 56.287 0.007 0.000 0.929 117 K CB -0.680 31.829 32.500 0.014 0.000 0.713 117 K HN 0.703 nan 8.250 nan 0.000 0.439 118 A N 1.031 123.863 122.820 0.018 0.000 1.902 118 A HA -0.157 4.169 4.320 0.009 0.000 0.217 118 A C 2.263 179.858 177.584 0.018 0.000 1.181 118 A CA 2.029 54.075 52.037 0.016 0.000 0.623 118 A CB -0.958 18.057 19.000 0.026 0.000 0.818 118 A HN 0.250 nan 8.150 nan 0.000 0.443 119 T N 0.456 115.029 114.554 0.033 0.000 2.708 119 T HA -0.107 4.248 4.350 0.009 0.000 0.266 119 T C 1.802 176.533 174.700 0.053 0.000 1.037 119 T CA 1.489 63.623 62.100 0.056 0.000 1.146 119 T CB -0.277 68.647 68.868 0.093 0.000 0.865 119 T HN 0.295 nan 8.240 nan 0.000 0.435 120 I N 1.350 121.941 120.570 0.034 0.000 2.226 120 I HA -0.112 4.064 4.170 0.009 0.000 0.245 120 I C 2.593 178.686 176.117 -0.040 0.000 1.100 120 I CA 1.319 62.618 61.300 -0.003 0.000 1.374 120 I CB -1.375 36.630 38.000 0.009 0.000 1.057 120 I HN 0.237 nan 8.210 nan 0.000 0.413 121 Q N 1.471 121.260 119.800 -0.019 0.000 2.181 121 Q HA -0.187 4.158 4.340 0.009 0.000 0.205 121 Q C 2.353 178.332 176.000 -0.034 0.000 0.980 121 Q CA 2.333 58.122 55.803 -0.023 0.000 0.862 121 Q CB -0.362 28.369 28.738 -0.012 0.000 0.905 121 Q HN 0.601 nan 8.270 nan 0.000 0.429 122 S N -0.434 115.248 115.700 -0.031 0.000 2.447 122 S HA -0.110 4.366 4.470 0.009 0.000 0.233 122 S C 0.762 175.328 174.600 -0.056 0.000 1.006 122 S CA 0.770 58.948 58.200 -0.037 0.000 0.957 122 S CB -0.239 62.942 63.200 -0.031 0.000 0.773 122 S HN 0.562 nan 8.310 nan 0.000 0.507 123 N N 0.591 119.240 118.700 -0.086 0.000 2.741 123 N HA -0.210 4.536 4.740 0.009 0.000 0.251 123 N C 0.891 176.345 175.510 -0.092 0.000 1.112 123 N CA 0.853 53.822 53.050 -0.135 0.000 0.750 123 N CB -1.688 36.740 38.487 -0.099 0.000 1.119 123 N HN 0.664 nan 8.380 nan 0.000 0.561 124 A N -0.148 122.625 122.820 -0.079 0.000 1.883 124 A HA -0.153 4.172 4.320 0.009 0.000 0.217 124 A C 1.864 179.367 177.584 -0.135 0.000 1.186 124 A CA 1.637 53.599 52.037 -0.125 0.000 0.624 124 A CB -0.660 18.225 19.000 -0.191 0.000 0.822 124 A HN 0.446 nan 8.150 nan 0.000 0.444 125 Y N -0.403 119.862 120.300 -0.059 0.000 2.200 125 Y HA -0.196 4.360 4.550 0.009 0.000 0.290 125 Y C 2.369 178.298 175.900 0.048 0.000 1.137 125 Y CA 1.637 59.736 58.100 -0.001 0.000 1.163 125 Y CB -0.387 38.102 38.460 0.048 0.000 0.988 125 Y HN 0.485 nan 8.280 nan 0.000 0.518 126 D N -0.204 120.285 120.400 0.148 0.000 2.092 126 D HA -0.201 4.444 4.640 0.009 0.000 0.193 126 D C 1.732 178.104 176.300 0.120 0.000 0.994 126 D CA 1.809 55.922 54.000 0.189 0.000 0.828 126 D CB -0.183 40.635 40.800 0.031 0.000 0.963 126 D HN 0.165 nan 8.370 nan 0.000 0.450 127 N N 0.058 118.784 118.700 0.045 0.000 2.166 127 N HA -0.112 4.634 4.740 0.009 0.000 0.186 127 N C 1.651 177.182 175.510 0.035 0.000 1.019 127 N CA 1.294 54.363 53.050 0.031 0.000 0.856 127 N CB -0.549 37.936 38.487 -0.003 0.000 0.993 127 N HN 0.291 nan 8.380 nan 0.000 0.426 128 A N 0.998 123.830 122.820 0.020 0.000 1.929 128 A HA 0.036 4.361 4.320 0.009 0.000 0.216 128 A C 2.379 180.004 177.584 0.069 0.000 1.176 128 A CA 0.664 52.709 52.037 0.013 0.000 0.628 128 A CB -0.549 18.422 19.000 -0.049 0.000 0.816 128 A HN 0.170 nan 8.150 nan 0.000 0.444 129 L N -0.751 120.537 121.223 0.107 0.000 2.072 129 L HA -0.152 4.194 4.340 0.009 0.000 0.205 129 L C 2.542 179.544 176.870 0.220 0.000 1.079 129 L CA 1.469 56.397 54.840 0.147 0.000 0.752 129 L CB -0.337 41.796 42.059 0.123 0.000 0.906 129 L HN 0.325 nan 8.230 nan 0.000 0.436 130 K N 0.012 120.506 120.400 0.157 0.000 2.097 130 K HA -0.235 4.090 4.320 0.009 0.000 0.206 130 K C 2.104 178.762 176.600 0.097 0.000 1.049 130 K CA 1.615 57.977 56.287 0.126 0.000 0.933 130 K CB -0.192 32.364 32.500 0.093 0.000 0.717 130 K HN 0.459 nan 8.250 nan 0.000 0.442 131 Q N 0.747 120.597 119.800 0.082 0.000 2.181 131 Q HA -0.203 4.143 4.340 0.009 0.000 0.205 131 Q C 1.494 177.534 176.000 0.068 0.000 0.980 131 Q CA 1.258 57.095 55.803 0.058 0.000 0.862 131 Q CB -0.092 28.672 28.738 0.042 0.000 0.905 131 Q HN 0.212 nan 8.270 nan 0.000 0.429 132 Q N -0.169 119.705 119.800 0.122 0.000 2.365 132 Q HA 0.101 4.446 4.340 0.009 0.000 0.203 132 Q C 0.718 176.748 176.000 0.049 0.000 0.929 132 Q CA 0.793 56.680 55.803 0.140 0.000 0.948 132 Q CB 0.975 29.879 28.738 0.277 0.000 1.043 132 Q HN 0.737 nan 8.270 nan 0.000 0.505 133 G N 0.417 109.232 108.800 0.026 0.000 2.176 133 G HA2 -0.283 3.683 3.960 0.009 0.000 0.253 133 G HA3 -0.283 3.683 3.960 0.009 0.000 0.253 133 G C -0.284 174.510 174.900 -0.176 0.000 0.979 133 G CA -0.240 44.805 45.100 -0.091 0.000 0.641 133 G HN 0.317 nan 8.290 nan 0.000 0.530 134 Y N -0.279 120.030 120.300 0.015 0.000 2.425 134 Y HA 0.512 5.068 4.550 0.010 0.000 0.331 134 Y C 1.690 177.595 175.900 0.010 0.000 1.157 134 Y CA 0.227 58.333 58.100 0.010 0.000 1.372 134 Y CB 0.840 39.308 38.460 0.014 0.000 1.253 134 Y HN 0.054 nan 8.280 nan 0.000 0.536 135 L N 1.855 123.136 121.223 0.095 0.000 2.858 135 L HA 0.268 4.613 4.340 0.009 0.000 0.251 135 L C 0.322 177.221 176.870 0.049 0.000 1.149 135 L CA 0.022 54.895 54.840 0.056 0.000 0.955 135 L CB 0.205 42.272 42.059 0.014 0.000 1.289 135 L HN 0.482 nan 8.230 nan 0.000 0.542 136 N N 1.563 120.300 118.700 0.061 0.000 2.841 136 N HA 0.433 5.179 4.740 0.009 0.000 0.257 136 N C -1.217 174.283 175.510 -0.016 0.000 1.396 136 N CA -0.152 52.909 53.050 0.018 0.000 0.823 136 N CB 0.482 38.977 38.487 0.014 0.000 1.162 136 N HN 0.067 nan 8.380 nan 0.000 0.503 137 I N 0.226 120.766 120.570 -0.049 0.000 2.474 137 I HA 0.429 4.605 4.170 0.009 0.000 0.294 137 I C 0.015 175.957 176.117 -0.292 0.000 1.005 137 I CA -0.641 60.559 61.300 -0.167 0.000 1.113 137 I CB 2.016 39.933 38.000 -0.139 0.000 1.289 137 I HN 0.058 nan 8.210 nan 0.000 0.436 138 S N 3.871 119.339 115.700 -0.387 0.000 2.536 138 S HA 0.589 5.065 4.470 0.009 0.000 0.298 138 S C -0.934 173.355 174.600 -0.519 0.000 1.083 138 S CA -0.712 57.283 58.200 -0.342 0.000 0.995 138 S CB 1.287 64.391 63.200 -0.159 0.000 1.058 138 S HN 0.456 nan 8.310 nan 0.000 0.488 139 H N 1.343 120.408 119.070 -0.009 0.000 2.589 139 H HA 0.608 5.169 4.556 0.008 0.000 0.351 139 H C -1.304 174.016 175.328 -0.014 0.000 1.074 139 H CA -0.663 55.376 56.048 -0.015 0.000 1.203 139 H CB 1.810 31.574 29.762 0.003 0.000 1.558 139 H HN 0.321 nan 8.280 nan 0.000 0.522 140 L N 2.111 123.386 121.223 0.086 0.000 2.439 140 L HA 0.543 4.888 4.340 0.009 0.000 0.270 140 L C -0.631 176.199 176.870 -0.067 0.000 0.972 140 L CA -0.544 54.302 54.840 0.010 0.000 0.836 140 L CB 1.527 43.596 42.059 0.017 0.000 1.255 140 L HN 0.738 nan 8.230 nan 0.000 0.404 141 A N 2.610 125.367 122.820 -0.105 0.000 2.343 141 A HA 0.537 4.863 4.320 0.009 0.000 0.305 141 A C 0.441 177.742 177.584 -0.472 0.000 1.308 141 A CA 0.206 52.149 52.037 -0.158 0.000 0.949 141 A CB -0.411 18.548 19.000 -0.069 0.000 1.148 141 A HN 0.764 nan 8.150 nan 0.000 0.545 142 T N 0.283 114.443 114.554 -0.657 0.000 3.315 142 T HA 0.223 4.579 4.350 0.009 0.000 0.275 142 T C 1.152 175.362 174.700 -0.816 0.000 1.598 142 T CA 0.204 61.373 62.100 -1.550 0.000 1.368 142 T CB 0.438 68.211 68.868 -1.825 0.000 1.079 142 T HN 0.503 nan 8.240 nan 0.000 0.703 143 S N 1.361 116.833 115.700 -0.380 0.000 2.372 143 S HA -0.114 4.362 4.470 0.009 0.000 0.227 143 S C 1.801 176.436 174.600 0.058 0.000 1.044 143 S CA 1.299 59.469 58.200 -0.049 0.000 1.050 143 S CB -0.505 62.715 63.200 0.034 0.000 0.901 143 S HN 0.740 nan 8.310 nan 0.000 0.447 144 L N 0.334 121.651 121.223 0.155 0.000 2.353 144 L HA -0.067 4.279 4.340 0.009 0.000 0.220 144 L C 2.067 179.126 176.870 0.316 0.000 1.133 144 L CA 0.875 55.846 54.840 0.219 0.000 0.798 144 L CB -0.564 41.630 42.059 0.225 0.000 0.922 144 L HN 0.424 nan 8.230 nan 0.000 0.445 145 F N -0.764 119.241 119.950 0.092 0.000 2.161 145 F HA -0.269 4.266 4.527 0.014 0.000 0.300 145 F C 2.457 178.356 175.800 0.165 0.000 1.089 145 F CA 0.715 58.744 58.000 0.048 0.000 1.282 145 F CB -0.169 38.703 39.000 -0.212 0.000 1.010 145 F HN -0.100 nan 8.300 nan 0.000 0.485 146 V N 1.293 121.420 119.914 0.355 0.000 2.220 146 V HA -0.251 3.875 4.120 0.009 0.000 0.246 146 V C -0.423 175.769 176.094 0.163 0.000 1.049 146 V CA 2.204 64.571 62.300 0.112 0.000 1.003 146 V CB -2.036 29.705 31.823 -0.137 0.000 0.634 146 V HN 0.163 nan 8.190 nan 0.000 0.444 147 P HA -0.149 nan 4.420 nan 0.000 0.217 147 P C 2.015 179.403 177.300 0.147 0.000 1.150 147 P CA 1.516 64.698 63.100 0.136 0.000 0.832 147 P CB -0.036 31.724 31.700 0.101 0.000 0.787 148 L N -0.788 120.528 121.223 0.155 0.000 2.012 148 L HA -0.171 4.175 4.340 0.009 0.000 0.210 148 L C 2.792 179.728 176.870 0.109 0.000 1.073 148 L CA 1.541 56.452 54.840 0.118 0.000 0.748 148 L CB -0.742 41.389 42.059 0.120 0.000 0.891 148 L HN -0.125 nan 8.230 nan 0.000 0.431 149 I N -0.498 120.171 120.570 0.165 0.000 2.286 149 I HA -0.281 3.895 4.170 0.009 0.000 0.248 149 I C 2.312 178.535 176.117 0.177 0.000 1.115 149 I CA 1.278 62.672 61.300 0.158 0.000 1.392 149 I CB -0.232 37.946 38.000 0.295 0.000 1.065 149 I HN 0.293 nan 8.210 nan 0.000 0.418 150 E N 0.367 120.732 120.200 0.275 0.000 2.268 150 E HA -0.165 4.191 4.350 0.009 0.000 0.195 150 E C 1.404 178.090 176.600 0.142 0.000 0.995 150 E CA 0.612 57.166 56.400 0.258 0.000 0.836 150 E CB 0.083 29.954 29.700 0.286 0.000 0.763 150 E HN 0.397 nan 8.360 nan 0.000 0.491 151 E N -0.009 120.253 120.200 0.102 0.000 2.479 151 E HA 0.026 4.382 4.350 0.009 0.000 0.193 151 E C 0.390 177.003 176.600 0.021 0.000 1.049 151 E CA -0.035 56.399 56.400 0.056 0.000 0.870 151 E CB 0.689 30.420 29.700 0.051 0.000 0.944 151 E HN -0.042 nan 8.360 nan 0.000 0.492 152 S N 0.616 116.322 115.700 0.011 0.000 3.748 152 S HA -0.136 4.340 4.470 0.009 0.000 0.329 152 S C 0.153 174.733 174.600 -0.033 0.000 1.104 152 S CA 0.005 58.182 58.200 -0.038 0.000 0.954 152 S CB -1.156 62.013 63.200 -0.052 0.000 0.910 152 S HN 0.215 nan 8.310 nan 0.000 0.494 153 I N 2.684 123.246 120.570 -0.014 0.000 2.224 153 I HA 0.183 4.358 4.170 0.009 0.000 0.293 153 I C 0.966 177.062 176.117 -0.036 0.000 1.155 153 I CA 0.310 61.600 61.300 -0.016 0.000 1.297 153 I CB -0.080 37.921 38.000 0.003 0.000 1.487 153 I HN 0.390 nan 8.210 nan 0.000 0.564 154 L N 4.552 125.745 121.223 -0.050 0.000 2.769 154 L HA 0.234 4.579 4.340 0.009 0.000 0.240 154 L C 0.743 177.585 176.870 -0.047 0.000 1.163 154 L CA 0.075 54.876 54.840 -0.065 0.000 0.962 154 L CB -0.109 41.899 42.059 -0.085 0.000 1.258 154 L HN 0.527 nan 8.230 nan 0.000 0.513 155 E N -0.486 119.695 120.200 -0.032 0.000 2.415 155 E HA 0.584 4.939 4.350 0.009 0.000 0.271 155 E C -0.194 176.401 176.600 -0.009 0.000 1.094 155 E CA -0.169 56.221 56.400 -0.016 0.000 0.881 155 E CB 1.074 30.764 29.700 -0.016 0.000 1.581 155 E HN -0.033 nan 8.360 nan 0.000 0.460 156 G N 0.402 109.201 108.800 -0.001 0.000 2.796 156 G HA2 -0.210 3.756 3.960 0.009 0.000 0.571 156 G HA3 -0.210 3.756 3.960 0.009 0.000 0.571 156 G C 0.403 175.309 174.900 0.010 0.000 1.370 156 G CA 0.150 45.251 45.100 0.001 0.000 0.856 156 G HN 0.440 nan 8.290 nan 0.000 0.538 157 E N -0.623 119.581 120.200 0.007 0.000 2.110 157 E HA -0.124 4.232 4.350 0.009 0.000 0.193 157 E C 2.706 179.316 176.600 0.017 0.000 0.988 157 E CA 1.489 57.896 56.400 0.013 0.000 0.804 157 E CB -0.151 29.552 29.700 0.004 0.000 0.745 157 E HN 0.513 nan 8.360 nan 0.000 0.458 158 L N 0.839 122.067 121.223 0.008 0.000 2.017 158 L HA -0.146 4.200 4.340 0.009 0.000 0.208 158 L C 2.296 179.175 176.870 0.016 0.000 1.073 158 L CA 1.315 56.158 54.840 0.005 0.000 0.745 158 L CB -0.766 41.292 42.059 -0.001 0.000 0.894 158 L HN 0.129 nan 8.230 nan 0.000 0.432 159 L N -0.376 120.854 121.223 0.012 0.000 2.027 159 L HA -0.169 4.177 4.340 0.009 0.000 0.206 159 L C 2.492 179.382 176.870 0.034 0.000 1.074 159 L CA 2.077 56.919 54.840 0.003 0.000 0.745 159 L CB -0.857 41.183 42.059 -0.031 0.000 0.898 159 L HN 0.467 nan 8.230 nan 0.000 0.433 160 E N -0.719 119.519 120.200 0.063 0.000 2.058 160 E HA -0.211 4.145 4.350 0.009 0.000 0.194 160 E C 1.984 178.677 176.600 0.155 0.000 0.997 160 E CA 2.338 58.818 56.400 0.134 0.000 0.801 160 E CB -0.620 29.153 29.700 0.121 0.000 0.746 160 E HN 0.526 nan 8.360 nan 0.000 0.450 161 T N -0.338 114.278 114.554 0.104 0.000 2.788 161 T HA -0.185 4.170 4.350 0.009 0.000 0.268 161 T C 2.030 176.787 174.700 0.094 0.000 1.044 161 T CA 1.238 63.406 62.100 0.113 0.000 1.139 161 T CB -0.813 68.086 68.868 0.052 0.000 0.867 161 T HN 0.388 nan 8.240 nan 0.000 0.454 162 C N 1.266 120.597 119.300 0.053 0.000 2.446 162 C HA 0.054 4.520 4.460 0.009 0.000 0.277 162 C C 2.709 177.751 174.990 0.087 0.000 1.275 162 C CA 0.529 59.571 59.018 0.039 0.000 1.727 162 C CB -1.253 26.564 27.740 0.128 0.000 2.010 162 C HN 0.524 nan 8.230 nan 0.000 0.486 163 M N -0.553 119.088 119.600 0.069 0.000 2.086 163 M HA -0.138 4.348 4.480 0.009 0.000 0.261 163 M C 2.138 178.173 176.300 -0.440 0.000 1.067 163 M CA 2.082 57.235 55.300 -0.244 0.000 1.116 163 M CB -0.988 31.474 32.600 -0.229 0.000 1.348 163 M HN 0.554 nan 8.290 nan 0.000 0.407 164 H N -0.318 118.664 119.070 -0.146 0.000 2.387 164 H HA -0.217 4.345 4.556 0.010 0.000 0.299 164 H C 1.815 177.118 175.328 -0.043 0.000 1.090 164 H CA 1.999 58.053 56.048 0.010 0.000 1.332 164 H CB -0.316 29.550 29.762 0.173 0.000 1.386 164 H HN 0.404 nan 8.280 nan 0.000 0.516 165 Y N -0.315 119.847 120.300 -0.229 0.000 2.165 165 Y HA -0.302 4.246 4.550 -0.003 0.000 0.286 165 Y C 1.613 177.268 175.900 -0.409 0.000 1.155 165 Y CA 2.000 59.886 58.100 -0.358 0.000 1.164 165 Y CB -0.622 37.566 38.460 -0.454 0.000 0.978 165 Y HN 0.318 nan 8.280 nan 0.000 0.513 166 Y N -1.916 118.159 120.300 -0.376 0.000 2.314 166 Y HA -0.096 4.459 4.550 0.009 0.000 0.294 166 Y C 2.093 177.832 175.900 -0.269 0.000 1.119 166 Y CA 0.992 58.806 58.100 -0.476 0.000 1.179 166 Y CB -0.327 37.746 38.460 -0.645 0.000 1.025 166 Y HN 0.046 nan 8.280 nan 0.000 0.541 167 F N -1.734 118.154 119.950 -0.103 0.000 2.335 167 F HA -0.161 4.375 4.527 0.014 0.000 0.296 167 F C 2.574 178.338 175.800 -0.060 0.000 1.091 167 F CA 0.692 58.627 58.000 -0.108 0.000 1.399 167 F CB -0.442 38.318 39.000 -0.399 0.000 1.067 167 F HN -0.088 nan 8.300 nan 0.000 0.520 168 T N 0.841 115.382 114.554 -0.022 0.000 2.778 168 T HA -0.114 4.242 4.350 0.009 0.000 0.269 168 T C -0.650 174.039 174.700 -0.018 0.000 1.050 168 T CA 1.291 63.333 62.100 -0.096 0.000 1.137 168 T CB -0.993 67.582 68.868 -0.489 0.000 0.860 168 T HN 0.060 nan 8.240 nan 0.000 0.468 169 P HA 0.181 nan 4.420 nan 0.000 0.233 169 P C 0.082 177.408 177.300 0.043 0.000 1.167 169 P CA 0.184 63.271 63.100 -0.022 0.000 0.770 169 P CB -0.154 31.501 31.700 -0.075 0.000 0.837 170 L N 0.746 122.029 121.223 0.099 0.000 2.578 170 L HA -0.062 4.284 4.340 0.009 0.000 0.279 170 L C 1.508 178.446 176.870 0.113 0.000 1.227 170 L CA 0.548 55.456 54.840 0.114 0.000 0.900 170 L CB 0.189 42.350 42.059 0.169 0.000 1.144 170 L HN 0.087 nan 8.230 nan 0.000 0.496 171 E N 3.341 123.585 120.200 0.073 0.000 2.318 171 E HA 0.120 4.475 4.350 0.009 0.000 0.193 171 E C 0.222 176.865 176.600 0.071 0.000 0.998 171 E CA 0.393 56.836 56.400 0.071 0.000 0.859 171 E CB 0.749 30.474 29.700 0.043 0.000 0.812 171 E HN 0.528 nan 8.360 nan 0.000 0.492 172 I N 1.239 121.835 120.570 0.045 0.000 2.545 172 I HA 0.179 4.355 4.170 0.009 0.000 0.292 172 I C -1.340 174.748 176.117 -0.049 0.000 1.040 172 I CA -1.327 59.978 61.300 0.008 0.000 1.068 172 I CB 1.775 39.763 38.000 -0.020 0.000 1.251 172 I HN -0.085 nan 8.210 nan 0.000 0.424 173 L N 10.299 131.455 121.223 -0.113 0.000 2.385 173 L HA 0.477 4.823 4.340 0.009 0.000 0.281 173 L C -2.169 174.538 176.870 -0.271 0.000 1.106 173 L CA -1.297 53.358 54.840 -0.309 0.000 0.856 173 L CB 0.048 41.858 42.059 -0.415 0.000 1.186 173 L HN 0.364 nan 8.230 nan 0.000 0.453 174 P HA 0.085 nan 4.420 nan 0.000 0.272 174 P C -0.456 176.654 177.300 -0.317 0.000 1.223 174 P CA -0.082 62.814 63.100 -0.339 0.000 0.784 174 P CB 1.003 32.432 31.700 -0.452 0.000 0.923 175 E N 0.071 120.142 120.200 -0.215 0.000 2.340 175 E HA 0.126 4.482 4.350 0.009 0.000 0.198 175 E C -0.172 176.332 176.600 -0.161 0.000 0.961 175 E CA 0.313 56.617 56.400 -0.160 0.000 0.905 175 E CB 0.613 30.257 29.700 -0.092 0.000 0.884 175 E HN 0.199 nan 8.360 nan 0.000 0.491 176 V N 2.011 121.817 119.914 -0.179 0.000 2.638 176 V HA 0.376 4.501 4.120 0.009 0.000 0.306 176 V C -0.663 175.306 176.094 -0.209 0.000 1.052 176 V CA -0.582 61.621 62.300 -0.162 0.000 0.885 176 V CB 2.061 33.808 31.823 -0.126 0.000 0.999 176 V HN 0.067 nan 8.190 nan 0.000 0.424 177 I N 5.499 125.952 120.570 -0.195 0.000 2.410 177 I HA 0.470 4.646 4.170 0.009 0.000 0.286 177 I C -0.531 175.520 176.117 -0.111 0.000 1.009 177 I CA -0.414 60.768 61.300 -0.196 0.000 1.111 177 I CB 1.888 39.736 38.000 -0.253 0.000 1.262 177 I HN 0.444 nan 8.210 nan 0.000 0.443 178 I N 6.884 127.381 120.570 -0.123 0.000 2.337 178 I HA 0.166 4.342 4.170 0.009 0.000 0.291 178 I C 0.214 176.299 176.117 -0.054 0.000 1.046 178 I CA -0.398 60.832 61.300 -0.116 0.000 1.324 178 I CB 0.750 38.601 38.000 -0.247 0.000 1.409 178 I HN 0.375 nan 8.210 nan 0.000 0.494 179 L N 7.189 128.428 121.223 0.027 0.000 2.384 179 L HA 0.195 4.541 4.340 0.009 0.000 0.258 179 L C 1.339 178.217 176.870 0.014 0.000 1.266 179 L CA -0.196 54.735 54.840 0.152 0.000 1.162 179 L CB -0.225 41.922 42.059 0.146 0.000 1.375 179 L HN 0.782 nan 8.230 nan 0.000 0.420 180 G N 0.990 109.753 108.800 -0.063 0.000 3.397 180 G HA2 0.184 4.150 3.960 0.009 0.000 0.248 180 G HA3 0.184 4.150 3.960 0.009 0.000 0.248 180 G C -0.144 174.654 174.900 -0.170 0.000 1.284 180 G CA -0.056 44.956 45.100 -0.148 0.000 1.570 180 G HN 0.582 nan 8.290 nan 0.000 0.587 181 C N -0.116 118.951 119.300 -0.388 0.000 3.090 181 C HA 0.487 4.952 4.460 0.009 0.000 0.347 181 C C 1.903 176.636 174.990 -0.430 0.000 1.147 181 C CA 0.200 58.850 59.018 -0.614 0.000 1.305 181 C CB 0.842 27.670 27.740 -1.520 0.000 1.692 181 C HN 0.527 nan 8.230 nan 0.000 0.506 182 T N 0.840 115.273 114.554 -0.202 0.000 2.803 182 T HA -0.206 4.149 4.350 0.009 0.000 0.269 182 T C 1.156 175.905 174.700 0.082 0.000 1.052 182 T CA 2.282 64.331 62.100 -0.084 0.000 1.136 182 T CB -0.450 68.333 68.868 -0.141 0.000 0.864 182 T HN 0.902 nan 8.240 nan 0.000 0.467 183 H N 0.446 119.509 119.070 -0.010 0.000 2.436 183 H HA 0.297 4.860 4.556 0.012 0.000 0.294 183 H C 1.823 177.432 175.328 0.468 0.000 1.048 183 H CA 0.560 56.856 56.048 0.413 0.000 1.353 183 H CB -0.719 29.291 29.762 0.414 0.000 1.414 183 H HN 0.500 nan 8.280 nan 0.000 0.536 184 F N 0.389 120.500 119.950 0.268 0.000 2.250 184 F HA -0.105 4.427 4.527 0.008 0.000 0.301 184 F C -0.534 175.315 175.800 0.083 0.000 1.077 184 F CA -0.002 58.086 58.000 0.146 0.000 1.348 184 F CB -1.262 37.823 39.000 0.142 0.000 1.040 184 F HN 0.233 nan 8.300 nan 0.000 0.509 185 P HA -0.189 nan 4.420 nan 0.000 0.218 185 P C 1.574 178.963 177.300 0.149 0.000 1.146 185 P CA 1.082 64.291 63.100 0.181 0.000 0.813 185 P CB -0.020 31.772 31.700 0.153 0.000 0.778 186 L N -0.964 120.318 121.223 0.098 0.000 2.362 186 L HA -0.059 4.287 4.340 0.009 0.000 0.219 186 L C 1.734 178.579 176.870 -0.042 0.000 1.134 186 L CA 1.567 56.371 54.840 -0.059 0.000 0.807 186 L CB -0.924 40.961 42.059 -0.291 0.000 0.927 186 L HN 0.078 nan 8.230 nan 0.000 0.447 187 I N -5.876 114.693 120.570 -0.002 0.000 3.833 187 I HA 0.405 4.580 4.170 0.009 0.000 0.328 187 I C 1.667 177.786 176.117 0.003 0.000 1.554 187 I CA 0.080 61.347 61.300 -0.054 0.000 1.116 187 I CB -0.209 37.672 38.000 -0.199 0.000 1.182 187 I HN -0.100 nan 8.210 nan 0.000 0.459 188 A N 1.274 124.132 122.820 0.064 0.000 1.902 188 A HA -0.241 4.085 4.320 0.009 0.000 0.217 188 A C 2.370 180.010 177.584 0.092 0.000 1.181 188 A CA 2.161 54.257 52.037 0.098 0.000 0.623 188 A CB -0.495 18.584 19.000 0.132 0.000 0.818 188 A HN 0.672 nan 8.150 nan 0.000 0.443 189 Q N -0.716 119.128 119.800 0.074 0.000 2.119 189 Q HA -0.182 4.164 4.340 0.009 0.000 0.201 189 Q C 1.784 177.840 176.000 0.094 0.000 0.972 189 Q CA 1.396 57.244 55.803 0.075 0.000 0.847 189 Q CB -0.050 28.718 28.738 0.051 0.000 0.903 189 Q HN 0.440 nan 8.270 nan 0.000 0.433 190 K N 0.415 120.861 120.400 0.077 0.000 2.097 190 K HA -0.075 4.251 4.320 0.009 0.000 0.205 190 K C 2.012 178.727 176.600 0.193 0.000 1.050 190 K CA 0.886 57.233 56.287 0.099 0.000 0.938 190 K CB -0.130 32.388 32.500 0.030 0.000 0.718 190 K HN 0.366 nan 8.250 nan 0.000 0.442 191 I N 0.964 121.649 120.570 0.193 0.000 2.353 191 I HA -0.227 3.949 4.170 0.009 0.000 0.248 191 I C 2.044 178.408 176.117 0.412 0.000 1.119 191 I CA 1.116 62.618 61.300 0.336 0.000 1.417 191 I CB -0.175 37.988 38.000 0.271 0.000 1.078 191 I HN 0.208 nan 8.210 nan 0.000 0.421 192 E N 0.837 121.194 120.200 0.261 0.000 2.077 192 E HA -0.167 4.189 4.350 0.009 0.000 0.193 192 E C 2.298 179.061 176.600 0.271 0.000 0.989 192 E CA 1.253 57.793 56.400 0.233 0.000 0.800 192 E CB -0.352 29.428 29.700 0.134 0.000 0.746 192 E HN 0.572 nan 8.360 nan 0.000 0.452 193 G N 0.484 109.422 108.800 0.229 0.000 2.422 193 G HA2 -0.306 3.660 3.960 0.009 0.000 0.218 193 G HA3 -0.306 3.660 3.960 0.009 0.000 0.218 193 G C 1.371 176.421 174.900 0.250 0.000 1.146 193 G CA 0.816 46.033 45.100 0.195 0.000 0.769 193 G HN 0.273 nan 8.290 nan 0.000 0.547 194 Y N 0.730 121.161 120.300 0.217 0.000 2.097 194 Y HA -0.127 4.429 4.550 0.011 0.000 0.282 194 Y C 2.401 178.432 175.900 0.219 0.000 1.152 194 Y CA 1.887 60.128 58.100 0.234 0.000 1.136 194 Y CB -0.332 38.217 38.460 0.149 0.000 0.975 194 Y HN 0.169 nan 8.280 nan 0.000 0.498 195 F N -0.510 119.686 119.950 0.411 0.000 2.234 195 F HA -0.215 4.318 4.527 0.009 0.000 0.299 195 F C 2.427 178.385 175.800 0.263 0.000 1.087 195 F CA 1.409 59.603 58.000 0.323 0.000 1.340 195 F CB -0.506 38.551 39.000 0.096 0.000 1.031 195 F HN 0.088 nan 8.300 nan 0.000 0.500 196 M N -0.454 119.339 119.600 0.321 0.000 2.175 196 M HA -0.078 4.408 4.480 0.009 0.000 0.264 196 M C 2.553 178.930 176.300 0.129 0.000 1.063 196 M CA 1.710 57.129 55.300 0.199 0.000 1.119 196 M CB -1.012 31.671 32.600 0.139 0.000 1.377 196 M HN 0.265 nan 8.290 nan 0.000 0.415 197 G N -0.839 108.003 108.800 0.070 0.000 2.404 197 G HA2 -0.170 3.796 3.960 0.009 0.000 0.214 197 G HA3 -0.170 3.796 3.960 0.009 0.000 0.214 197 G C 1.276 176.066 174.900 -0.182 0.000 1.189 197 G CA 0.495 45.548 45.100 -0.079 0.000 0.789 197 G HN 0.459 nan 8.290 nan 0.000 0.533 198 H N -0.775 118.158 119.070 -0.228 0.000 2.491 198 H HA 0.048 4.610 4.556 0.011 0.000 0.290 198 H C 0.931 175.980 175.328 -0.464 0.000 1.050 198 H CA 0.812 56.617 56.048 -0.405 0.000 1.309 198 H CB 0.161 29.514 29.762 -0.683 0.000 1.392 198 H HN 0.407 nan 8.280 nan 0.000 0.554 199 F N -0.665 119.305 119.950 0.034 0.000 2.735 199 F HA 0.421 4.952 4.527 0.008 0.000 0.308 199 F C 1.098 176.918 175.800 0.034 0.000 1.112 199 F CA 0.130 58.163 58.000 0.055 0.000 1.235 199 F CB 0.435 39.504 39.000 0.113 0.000 1.027 199 F HN -0.058 nan 8.300 nan 0.000 0.528 200 A N 1.114 124.003 122.820 0.116 0.000 2.560 200 A HA -0.237 4.089 4.320 0.009 0.000 0.299 200 A C -0.123 177.519 177.584 0.096 0.000 1.484 200 A CA 0.452 52.530 52.037 0.069 0.000 0.749 200 A CB -2.350 16.669 19.000 0.031 0.000 1.072 200 A HN 0.408 nan 8.150 nan 0.000 0.426 201 L N 0.149 121.447 121.223 0.124 0.000 2.325 201 L HA 0.406 4.752 4.340 0.009 0.000 0.279 201 L C -0.411 176.501 176.870 0.070 0.000 1.054 201 L CA -1.738 53.163 54.840 0.102 0.000 0.804 201 L CB 1.045 43.176 42.059 0.121 0.000 1.200 201 L HN 0.277 nan 8.230 nan 0.000 0.436 202 P HA -0.025 nan 4.420 nan 0.000 0.227 202 P C 0.418 177.740 177.300 0.037 0.000 1.161 202 P CA 0.694 63.817 63.100 0.038 0.000 0.788 202 P CB 0.523 32.240 31.700 0.029 0.000 0.822 203 T N 0.185 114.763 114.554 0.040 0.000 2.916 203 T HA 0.492 4.847 4.350 0.009 0.000 0.305 203 T C -3.095 171.630 174.700 0.041 0.000 1.119 203 T CA -2.300 59.821 62.100 0.035 0.000 1.008 203 T CB 2.233 71.114 68.868 0.022 0.000 1.129 203 T HN -0.201 nan 8.240 nan 0.000 0.480 204 P HA 0.479 nan 4.420 nan 0.000 0.278 204 P C -2.746 174.546 177.300 -0.015 0.000 1.258 204 P CA -1.525 61.601 63.100 0.042 0.000 0.811 204 P CB -0.329 31.408 31.700 0.063 0.000 1.063 205 P HA 0.112 nan 4.420 nan 0.000 0.270 205 P C -0.343 176.898 177.300 -0.099 0.000 1.223 205 P CA -0.191 62.821 63.100 -0.147 0.000 0.785 205 P CB 0.173 31.677 31.700 -0.327 0.000 0.923 206 L N 2.665 123.834 121.223 -0.089 0.000 2.361 206 L HA 0.199 4.545 4.340 0.009 0.000 0.278 206 L C -0.897 175.938 176.870 -0.059 0.000 1.113 206 L CA 0.441 55.250 54.840 -0.052 0.000 0.849 206 L CB -0.525 41.510 42.059 -0.039 0.000 1.155 206 L HN 0.146 nan 8.230 nan 0.000 0.452 207 L N 6.196 127.408 121.223 -0.019 0.000 2.309 207 L HA 0.429 4.775 4.340 0.009 0.000 0.282 207 L C -0.389 176.504 176.870 0.039 0.000 1.036 207 L CA -0.815 54.025 54.840 0.001 0.000 0.806 207 L CB 1.572 43.655 42.059 0.041 0.000 1.220 207 L HN 0.470 nan 8.230 nan 0.000 0.429 208 I N 2.866 123.456 120.570 0.032 0.000 2.315 208 I HA 0.194 4.370 4.170 0.009 0.000 0.291 208 I C 0.236 176.425 176.117 0.120 0.000 1.006 208 I CA -0.212 61.127 61.300 0.064 0.000 1.265 208 I CB 0.815 38.828 38.000 0.021 0.000 1.387 208 I HN 0.518 nan 8.210 nan 0.000 0.475 209 H N 5.670 124.774 119.070 0.057 0.000 2.652 209 H HA 0.251 4.813 4.556 0.010 0.000 0.298 209 H C 0.751 176.128 175.328 0.082 0.000 1.076 209 H CA 0.081 56.177 56.048 0.079 0.000 1.360 209 H CB 1.433 31.244 29.762 0.081 0.000 1.421 209 H HN 0.592 nan 8.280 nan 0.000 0.464 210 S N 3.107 118.825 115.700 0.031 0.000 2.374 210 S HA -0.173 4.303 4.470 0.009 0.000 0.227 210 S C 2.223 176.940 174.600 0.195 0.000 1.037 210 S CA 1.393 59.647 58.200 0.090 0.000 1.024 210 S CB -0.235 62.972 63.200 0.013 0.000 0.861 210 S HN 0.865 nan 8.310 nan 0.000 0.456 211 G N 1.841 110.830 108.800 0.315 0.000 2.421 211 G HA2 -0.216 3.749 3.960 0.009 0.000 0.216 211 G HA3 -0.216 3.749 3.960 0.009 0.000 0.216 211 G C 1.016 176.096 174.900 0.300 0.000 1.171 211 G CA 1.047 46.362 45.100 0.359 0.000 0.775 211 G HN 0.405 nan 8.290 nan 0.000 0.543 212 D N 1.010 121.603 120.400 0.320 0.000 2.178 212 D HA -0.001 4.644 4.640 0.009 0.000 0.202 212 D C 2.778 179.161 176.300 0.139 0.000 0.974 212 D CA 1.085 55.149 54.000 0.107 0.000 0.841 212 D CB -0.363 40.422 40.800 -0.026 0.000 0.953 212 D HN 0.316 nan 8.370 nan 0.000 0.478 213 A N 1.030 123.954 122.820 0.174 0.000 1.898 213 A HA -0.106 4.220 4.320 0.009 0.000 0.216 213 A C 2.274 179.957 177.584 0.164 0.000 1.181 213 A CA 0.752 52.876 52.037 0.144 0.000 0.620 213 A CB -0.669 18.407 19.000 0.127 0.000 0.819 213 A HN 0.267 nan 8.150 nan 0.000 0.442 214 I N -0.531 120.142 120.570 0.172 0.000 2.439 214 I HA -0.140 4.035 4.170 0.009 0.000 0.251 214 I C 2.076 178.344 176.117 0.252 0.000 1.139 214 I CA 0.918 62.343 61.300 0.209 0.000 1.438 214 I CB 0.067 38.168 38.000 0.168 0.000 1.085 214 I HN 0.150 nan 8.210 nan 0.000 0.427 215 V N 1.080 121.114 119.914 0.200 0.000 2.343 215 V HA -0.282 3.844 4.120 0.009 0.000 0.247 215 V C 2.283 178.462 176.094 0.142 0.000 1.051 215 V CA 2.088 64.494 62.300 0.176 0.000 1.036 215 V CB -0.658 31.242 31.823 0.129 0.000 0.654 215 V HN 0.449 nan 8.190 nan 0.000 0.451 216 E N -0.994 119.286 120.200 0.133 0.000 2.077 216 E HA -0.257 4.098 4.350 0.009 0.000 0.193 216 E C 2.102 178.779 176.600 0.129 0.000 0.989 216 E CA 1.716 58.179 56.400 0.105 0.000 0.800 216 E CB -0.279 29.480 29.700 0.098 0.000 0.746 216 E HN 0.746 nan 8.360 nan 0.000 0.452 217 Y N 0.972 121.308 120.300 0.060 0.000 2.145 217 Y HA -0.242 4.314 4.550 0.010 0.000 0.286 217 Y C 1.925 177.862 175.900 0.062 0.000 1.145 217 Y CA 1.145 59.274 58.100 0.048 0.000 1.148 217 Y CB -0.230 38.261 38.460 0.052 0.000 0.981 217 Y HN -0.007 nan 8.280 nan 0.000 0.507 218 L N 0.865 122.136 121.223 0.080 0.000 2.017 218 L HA -0.241 4.104 4.340 0.009 0.000 0.208 218 L C 2.700 179.609 176.870 0.065 0.000 1.073 218 L CA 2.207 57.116 54.840 0.115 0.000 0.745 218 L CB -1.484 40.779 42.059 0.341 0.000 0.894 218 L HN 0.426 nan 8.230 nan 0.000 0.432 219 Q N -1.076 118.743 119.800 0.033 0.000 2.096 219 Q HA -0.270 4.076 4.340 0.009 0.000 0.204 219 Q C 2.132 178.104 176.000 -0.046 0.000 0.982 219 Q CA 2.023 57.817 55.803 -0.016 0.000 0.850 219 Q CB 0.039 28.764 28.738 -0.022 0.000 0.901 219 Q HN 0.602 nan 8.270 nan 0.000 0.422 220 Q N -0.190 119.556 119.800 -0.090 0.000 2.089 220 Q HA -0.099 4.246 4.340 0.009 0.000 0.195 220 Q C 1.990 177.860 176.000 -0.216 0.000 0.963 220 Q CA 1.133 56.865 55.803 -0.119 0.000 0.834 220 Q CB -0.051 28.631 28.738 -0.093 0.000 0.906 220 Q HN 0.208 nan 8.270 nan 0.000 0.452 221 K N 0.333 120.480 120.400 -0.422 0.000 2.063 221 K HA -0.177 4.149 4.320 0.009 0.000 0.208 221 K C 0.733 176.980 176.600 -0.589 0.000 1.048 221 K CA 1.391 57.297 56.287 -0.635 0.000 0.928 221 K CB 0.041 31.870 32.500 -1.118 0.000 0.713 221 K HN 0.239 nan 8.250 nan 0.000 0.442 222 Y N -0.380 119.843 120.300 -0.128 0.000 2.555 222 Y HA 0.374 4.929 4.550 0.009 0.000 0.259 222 Y C 0.307 176.174 175.900 -0.056 0.000 1.179 222 Y CA -0.083 57.980 58.100 -0.062 0.000 1.230 222 Y CB 0.703 39.155 38.460 -0.014 0.000 1.146 222 Y HN 0.131 nan 8.280 nan 0.000 0.526 223 A N 1.032 123.860 122.820 0.013 0.000 2.415 223 A HA -0.241 4.085 4.320 0.009 0.000 0.292 223 A C -0.287 177.299 177.584 0.005 0.000 1.452 223 A CA 0.489 52.525 52.037 -0.003 0.000 0.750 223 A CB -2.278 16.719 19.000 -0.005 0.000 1.099 223 A HN 0.516 nan 8.150 nan 0.000 0.391 224 L N -0.008 121.209 121.223 -0.009 0.000 2.334 224 L HA 0.406 4.752 4.340 0.009 0.000 0.277 224 L C 0.907 177.730 176.870 -0.078 0.000 1.075 224 L CA -0.460 54.345 54.840 -0.058 0.000 0.804 224 L CB 1.111 43.091 42.059 -0.133 0.000 1.174 224 L HN 0.395 nan 8.230 nan 0.000 0.438 225 K N 1.531 121.883 120.400 -0.080 0.000 2.090 225 K HA 0.239 4.565 4.320 0.009 0.000 0.250 225 K C -0.269 176.273 176.600 -0.097 0.000 1.004 225 K CA -0.531 55.714 56.287 -0.070 0.000 0.919 225 K CB 0.727 33.197 32.500 -0.050 0.000 1.045 225 K HN 0.447 nan 8.250 nan 0.000 0.471 226 N N 1.817 120.470 118.700 -0.078 0.000 2.802 226 N HA -0.013 4.733 4.740 0.009 0.000 0.288 226 N C -0.446 175.022 175.510 -0.070 0.000 1.268 226 N CA -0.200 52.799 53.050 -0.085 0.000 1.035 226 N CB -0.079 38.368 38.487 -0.066 0.000 1.353 226 N HN 0.435 nan 8.380 nan 0.000 0.522 227 N N -0.565 118.093 118.700 -0.069 0.000 2.291 227 N HA 0.174 4.920 4.740 0.009 0.000 0.244 227 N C -0.016 175.468 175.510 -0.043 0.000 1.216 227 N CA -0.492 52.529 53.050 -0.048 0.000 0.879 227 N CB 0.043 38.510 38.487 -0.033 0.000 1.167 227 N HN 0.094 nan 8.380 nan 0.000 0.515 228 A N 0.232 123.015 122.820 -0.060 0.000 2.310 228 A HA 0.373 4.699 4.320 0.009 0.000 0.260 228 A C 0.415 177.986 177.584 -0.022 0.000 1.112 228 A CA -0.421 51.593 52.037 -0.038 0.000 0.804 228 A CB -0.018 18.950 19.000 -0.053 0.000 1.081 228 A HN 0.476 nan 8.150 nan 0.000 0.499 229 C N 0.126 119.430 119.300 0.007 0.000 2.597 229 C HA 0.138 4.604 4.460 0.009 0.000 0.412 229 C C 2.104 177.078 174.990 -0.026 0.000 1.348 229 C CA 0.622 59.655 59.018 0.025 0.000 1.769 229 C CB -0.574 27.205 27.740 0.066 0.000 2.641 229 C HN 0.886 nan 8.230 nan 0.000 0.612 230 T N 1.117 115.645 114.554 -0.044 0.000 2.951 230 T HA -0.017 4.338 4.350 0.009 0.000 0.268 230 T C 0.263 174.621 174.700 -0.570 0.000 1.073 230 T CA 1.424 63.366 62.100 -0.264 0.000 1.134 230 T CB -0.156 68.575 68.868 -0.229 0.000 0.884 230 T HN 0.598 nan 8.240 nan 0.000 0.479 231 F N 2.570 122.535 119.950 0.025 0.000 2.550 231 F HA 0.338 4.871 4.527 0.009 0.000 0.348 231 F C -2.039 173.782 175.800 0.035 0.000 1.219 231 F CA -2.572 55.445 58.000 0.029 0.000 1.203 231 F CB 0.805 39.820 39.000 0.026 0.000 1.436 231 F HN -0.054 nan 8.300 nan 0.000 0.541 232 P HA 0.072 nan 4.420 nan 0.000 0.274 232 P C -0.658 176.706 177.300 0.107 0.000 1.260 232 P CA -0.550 62.609 63.100 0.099 0.000 0.793 232 P CB 1.038 32.782 31.700 0.073 0.000 1.048 233 K N 0.480 120.933 120.400 0.089 0.000 2.316 233 K HA 0.340 4.666 4.320 0.009 0.000 0.289 233 K C -1.174 175.456 176.600 0.050 0.000 1.070 233 K CA -0.269 56.065 56.287 0.079 0.000 0.928 233 K CB -0.454 32.092 32.500 0.077 0.000 1.039 233 K HN 0.170 nan 8.250 nan 0.000 0.480 234 V N 4.616 124.544 119.914 0.023 0.000 2.487 234 V HA 0.363 4.489 4.120 0.009 0.000 0.298 234 V C -0.427 175.580 176.094 -0.145 0.000 1.028 234 V CA -0.828 61.411 62.300 -0.101 0.000 0.860 234 V CB 1.571 33.279 31.823 -0.191 0.000 0.991 234 V HN 0.783 nan 8.190 nan 0.000 0.427 235 E N 3.396 123.505 120.200 -0.152 0.000 2.183 235 E HA 0.591 4.947 4.350 0.009 0.000 0.271 235 E C -1.622 174.846 176.600 -0.220 0.000 0.919 235 E CA -0.504 55.848 56.400 -0.080 0.000 0.781 235 E CB 2.094 31.861 29.700 0.111 0.000 1.140 235 E HN 0.534 nan 8.360 nan 0.000 0.402 236 F N 2.440 122.346 119.950 -0.073 0.000 2.444 236 F HA 0.356 4.889 4.527 0.009 0.000 0.342 236 F C 0.413 176.078 175.800 -0.225 0.000 1.121 236 F CA -0.586 57.424 58.000 0.017 0.000 0.997 236 F CB 1.117 40.147 39.000 0.049 0.000 1.130 236 F HN 0.325 nan 8.300 nan 0.000 0.454 237 H N 1.607 120.929 119.070 0.419 0.000 2.768 237 H HA 0.860 5.421 4.556 0.009 0.000 0.371 237 H C -1.005 174.431 175.328 0.181 0.000 1.151 237 H CA -1.080 55.145 56.048 0.295 0.000 1.165 237 H CB 2.137 32.079 29.762 0.301 0.000 1.722 237 H HN 0.732 nan 8.280 nan 0.000 0.543 238 A N 0.685 123.631 122.820 0.209 0.000 2.594 238 A HA 0.365 4.690 4.320 0.009 0.000 0.295 238 A C 0.571 178.167 177.584 0.019 0.000 1.071 238 A CA -0.173 51.855 52.037 -0.015 0.000 0.685 238 A CB 1.074 20.081 19.000 0.011 0.000 1.285 238 A HN 0.677 nan 8.150 nan 0.000 0.405 239 S N 0.562 116.208 115.700 -0.090 0.000 2.470 239 S HA 0.280 4.756 4.470 0.009 0.000 0.225 239 S C 1.101 175.675 174.600 -0.043 0.000 1.006 239 S CA 0.804 58.996 58.200 -0.014 0.000 0.934 239 S CB -0.233 62.942 63.200 -0.042 0.000 0.778 239 S HN 1.499 nan 8.310 nan 0.000 0.517 240 G N 0.934 109.687 108.800 -0.079 0.000 2.606 240 G HA2 0.387 4.353 3.960 0.009 0.000 0.262 240 G HA3 0.387 4.353 3.960 0.009 0.000 0.262 240 G C -1.118 173.721 174.900 -0.101 0.000 1.394 240 G CA -0.579 44.455 45.100 -0.110 0.000 1.044 240 G HN 0.183 nan 8.290 nan 0.000 0.553 241 D N -0.284 119.996 120.400 -0.200 0.000 2.363 241 D HA -0.015 4.631 4.640 0.009 0.000 0.263 241 D C 1.418 177.716 176.300 -0.003 0.000 1.258 241 D CA -0.147 53.751 54.000 -0.171 0.000 0.907 241 D CB 1.338 41.860 40.800 -0.463 0.000 1.107 241 D HN -0.012 nan 8.370 nan 0.000 0.495 242 V N 6.162 126.107 119.914 0.051 0.000 2.720 242 V HA -0.197 3.929 4.120 0.009 0.000 0.256 242 V C 1.966 178.131 176.094 0.119 0.000 1.082 242 V CA 0.965 63.325 62.300 0.100 0.000 1.101 242 V CB -0.345 31.543 31.823 0.109 0.000 0.693 242 V HN 0.586 nan 8.190 nan 0.000 0.479 243 I N -1.208 119.452 120.570 0.150 0.000 2.315 243 I HA -0.160 4.016 4.170 0.009 0.000 0.248 243 I C 2.237 178.506 176.117 0.254 0.000 1.117 243 I CA 1.419 62.824 61.300 0.175 0.000 1.404 243 I CB -1.371 36.760 38.000 0.219 0.000 1.071 243 I HN 0.451 nan 8.210 nan 0.000 0.419 244 W N 0.826 122.124 121.300 -0.003 0.000 2.388 244 W HA -0.096 4.568 4.660 0.008 0.000 0.294 244 W C 2.501 179.030 176.519 0.016 0.000 1.212 244 W CA 0.433 57.782 57.345 0.006 0.000 1.271 244 W CB -1.227 28.240 29.460 0.012 0.000 1.126 244 W HN 0.057 nan 8.180 nan 0.000 0.535 245 L N 0.705 122.079 121.223 0.252 0.000 1.994 245 L HA -0.194 4.151 4.340 0.009 0.000 0.208 245 L C 2.243 179.204 176.870 0.151 0.000 1.071 245 L CA 2.095 57.047 54.840 0.188 0.000 0.745 245 L CB -0.823 41.335 42.059 0.165 0.000 0.892 245 L HN -0.039 nan 8.230 nan 0.000 0.431 246 E N -0.192 119.993 120.200 -0.024 0.000 2.058 246 E HA -0.292 4.064 4.350 0.009 0.000 0.194 246 E C 2.137 178.587 176.600 -0.251 0.000 0.997 246 E CA 1.581 57.775 56.400 -0.344 0.000 0.801 246 E CB -0.334 29.133 29.700 -0.388 0.000 0.746 246 E HN 0.579 nan 8.360 nan 0.000 0.450 247 R N 0.781 121.217 120.500 -0.107 0.000 2.249 247 R HA -0.145 4.201 4.340 0.009 0.000 0.230 247 R C 1.732 178.006 176.300 -0.044 0.000 1.121 247 R CA 1.076 57.121 56.100 -0.093 0.000 0.997 247 R CB -0.114 30.133 30.300 -0.088 0.000 0.867 247 R HN 0.121 nan 8.270 nan 0.000 0.465 248 Q N 0.615 120.445 119.800 0.049 0.000 2.354 248 Q HA 0.152 4.498 4.340 0.009 0.000 0.203 248 Q C 2.202 178.356 176.000 0.257 0.000 0.933 248 Q CA 1.112 57.034 55.803 0.198 0.000 0.901 248 Q CB 0.133 29.070 28.738 0.331 0.000 1.007 248 Q HN 0.482 nan 8.270 nan 0.000 0.495 249 A N 2.597 125.373 122.820 -0.074 0.000 1.927 249 A HA -0.283 4.042 4.320 0.009 0.000 0.220 249 A C 2.070 179.570 177.584 -0.140 0.000 1.185 249 A CA 2.295 54.007 52.037 -0.542 0.000 0.639 249 A CB -0.563 17.839 19.000 -0.997 0.000 0.820 249 A HN 0.502 nan 8.150 nan 0.000 0.451 250 K N -0.920 119.424 120.400 -0.094 0.000 2.280 250 K HA -0.136 4.189 4.320 0.009 0.000 0.202 250 K C 1.192 177.792 176.600 0.001 0.000 1.047 250 K CA 1.416 57.677 56.287 -0.043 0.000 0.942 250 K CB -0.175 32.292 32.500 -0.056 0.000 0.739 250 K HN 0.358 nan 8.250 nan 0.000 0.457 251 E N 0.328 120.554 120.200 0.044 0.000 2.204 251 E HA -0.134 4.221 4.350 0.009 0.000 0.194 251 E C 1.266 177.736 176.600 -0.216 0.000 0.989 251 E CA 1.072 57.412 56.400 -0.100 0.000 0.824 251 E CB -0.090 29.521 29.700 -0.149 0.000 0.756 251 E HN 0.591 nan 8.360 nan 0.000 0.477 252 W N -0.056 121.254 121.300 0.016 0.000 2.735 252 W HA 0.233 4.898 4.660 0.007 0.000 0.264 252 W C 1.851 178.386 176.519 0.027 0.000 1.233 252 W CA -0.221 57.157 57.345 0.055 0.000 1.408 252 W CB -0.305 29.253 29.460 0.163 0.000 1.038 252 W HN -0.113 nan 8.180 nan 0.000 0.603 253 L N 1.621 122.954 121.223 0.184 0.000 2.599 253 L HA 0.062 4.407 4.340 0.009 0.000 0.230 253 L C 1.369 178.271 176.870 0.054 0.000 1.141 253 L CA 0.528 55.422 54.840 0.088 0.000 0.877 253 L CB -0.642 41.422 42.059 0.009 0.000 1.009 253 L HN -0.182 nan 8.230 nan 0.000 0.447 254 K N 3.522 123.946 120.400 0.040 0.000 2.228 254 K HA 0.162 4.487 4.320 0.009 0.000 0.284 254 K C 0.217 176.825 176.600 0.012 0.000 1.088 254 K CA -0.145 56.147 56.287 0.009 0.000 0.941 254 K CB 0.194 32.682 32.500 -0.021 0.000 1.158 254 K HN 0.135 nan 8.250 nan 0.000 0.438 255 L N 0.000 121.233 121.223 0.016 0.000 2.949 255 L HA 0.000 4.346 4.340 0.009 0.000 0.249 255 L CA 0.000 54.847 54.840 0.012 0.000 0.813 255 L CB 0.000 42.062 42.059 0.004 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502