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 2nx3_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.688 176.600 0.147 0.000 0.988 3 K CA 0.000 56.358 56.287 0.118 0.000 0.838 3 K CB 0.000 32.551 32.500 0.084 0.000 1.064 4 F N 4.359 124.303 119.950 -0.010 0.000 2.538 4 F HA 0.333 4.862 4.527 0.003 0.000 0.371 4 F C -0.284 175.456 175.800 -0.100 0.000 1.087 4 F CA -0.385 57.591 58.000 -0.039 0.000 1.250 4 F CB 0.443 39.409 39.000 -0.057 0.000 1.110 4 F HN 0.491 nan 8.300 nan 0.000 0.570 5 L N 7.075 127.911 121.223 -0.645 0.000 2.289 5 L HA 0.569 4.910 4.340 0.003 0.000 0.285 5 L C -1.271 175.172 176.870 -0.711 0.000 1.049 5 L CA -0.462 54.053 54.840 -0.543 0.000 0.804 5 L CB 1.236 43.057 42.059 -0.397 0.000 1.195 5 L HN 0.338 nan 8.230 nan 0.000 0.428 6 V N 7.203 126.799 119.914 -0.531 0.000 2.380 6 V HA 0.421 4.542 4.120 0.003 0.000 0.286 6 V C -0.044 175.886 176.094 -0.274 0.000 1.015 6 V CA -0.384 61.654 62.300 -0.437 0.000 0.834 6 V CB 1.360 32.842 31.823 -0.567 0.000 1.009 6 V HN 0.608 nan 8.190 nan 0.000 0.428 7 I N 4.799 125.222 120.570 -0.245 0.000 2.307 7 I HA 0.782 4.953 4.170 0.003 0.000 0.289 7 I C 0.385 176.255 176.117 -0.411 0.000 1.021 7 I CA -0.061 61.085 61.300 -0.256 0.000 1.224 7 I CB 1.324 39.209 38.000 -0.191 0.000 1.376 7 I HN 0.672 nan 8.210 nan 0.000 0.470 8 A N 4.672 127.291 122.820 -0.336 0.000 2.569 8 A HA 1.037 5.359 4.320 0.003 0.000 0.290 8 A C -0.295 176.976 177.584 -0.521 0.000 1.136 8 A CA -0.324 51.473 52.037 -0.399 0.000 0.710 8 A CB 2.042 20.938 19.000 -0.173 0.000 1.303 8 A HN 0.911 nan 8.150 nan 0.000 0.413 9 G N -0.678 107.808 108.800 -0.524 0.000 2.368 9 G HA2 0.455 4.416 3.960 0.003 0.000 0.302 9 G HA3 0.455 4.416 3.960 0.003 0.000 0.302 9 G C -3.540 171.115 174.900 -0.409 0.000 1.329 9 G CA -0.171 44.512 45.100 -0.695 0.000 0.935 9 G HN 0.750 nan 8.290 nan 0.000 0.590 10 P HA 0.159 nan 4.420 nan 0.000 0.274 10 P C 0.511 177.780 177.300 -0.051 0.000 1.231 10 P CA -0.092 62.960 63.100 -0.080 0.000 0.790 10 P CB 1.491 33.189 31.700 -0.002 0.000 0.951 11 N N 2.249 120.972 118.700 0.039 0.000 2.025 11 N HA -0.132 4.609 4.740 0.003 0.000 0.194 11 N C 0.330 175.907 175.510 0.112 0.000 1.044 11 N CA 1.576 54.673 53.050 0.079 0.000 0.851 11 N CB -0.388 38.177 38.487 0.131 0.000 1.036 11 N HN 0.573 nan 8.380 nan 0.000 0.422 12 A N -0.599 122.322 122.820 0.167 0.000 2.356 12 A HA 0.568 4.889 4.320 0.003 0.000 0.323 12 A C -0.489 177.265 177.584 0.284 0.000 1.119 12 A CA -0.701 51.478 52.037 0.237 0.000 0.790 12 A CB 0.833 20.052 19.000 0.366 0.000 1.273 12 A HN 0.272 nan 8.150 nan 0.000 0.452 13 I N 2.367 123.138 120.570 0.335 0.000 2.352 13 I HA 0.010 4.182 4.170 0.003 0.000 0.303 13 I C 0.920 177.341 176.117 0.507 0.000 1.194 13 I CA 0.304 61.845 61.300 0.402 0.000 1.518 13 I CB -0.222 38.052 38.000 0.458 0.000 1.489 13 I HN 0.849 nan 8.210 nan 0.000 0.702 14 E N 3.061 123.486 120.200 0.374 0.000 2.107 14 E HA -0.058 4.294 4.350 0.003 0.000 0.191 14 E C 0.455 177.305 176.600 0.417 0.000 0.982 14 E CA 0.711 57.283 56.400 0.288 0.000 0.809 14 E CB 0.190 29.913 29.700 0.039 0.000 0.756 14 E HN 0.720 nan 8.360 nan 0.000 0.459 15 S N -1.318 114.591 115.700 0.347 0.000 2.611 15 S HA 0.087 4.559 4.470 0.003 0.000 0.270 15 S C 0.326 175.079 174.600 0.256 0.000 1.131 15 S CA -0.817 57.568 58.200 0.307 0.000 0.826 15 S CB 1.673 64.979 63.200 0.176 0.000 1.095 15 S HN 0.127 nan 8.310 nan 0.000 0.461 16 E N 0.916 121.251 120.200 0.226 0.000 2.070 16 E HA -0.269 4.083 4.350 0.003 0.000 0.197 16 E C 1.556 178.213 176.600 0.094 0.000 1.004 16 E CA 1.763 58.234 56.400 0.119 0.000 0.805 16 E CB -0.264 29.476 29.700 0.068 0.000 0.744 16 E HN 0.773 nan 8.360 nan 0.000 0.451 17 E N -0.041 120.210 120.200 0.084 0.000 2.160 17 E HA -0.222 4.130 4.350 0.003 0.000 0.195 17 E C 2.163 178.793 176.600 0.050 0.000 0.991 17 E CA 0.928 57.363 56.400 0.059 0.000 0.810 17 E CB -0.054 29.674 29.700 0.045 0.000 0.742 17 E HN 0.262 nan 8.360 nan 0.000 0.466 18 L N 0.398 121.657 121.223 0.060 0.000 1.988 18 L HA -0.149 4.193 4.340 0.003 0.000 0.207 18 L C 2.096 179.011 176.870 0.075 0.000 1.071 18 L CA 1.476 56.328 54.840 0.020 0.000 0.744 18 L CB -0.682 41.390 42.059 0.022 0.000 0.893 18 L HN 0.154 nan 8.230 nan 0.000 0.433 19 L N -0.597 120.720 121.223 0.156 0.000 2.081 19 L HA -0.241 4.101 4.340 0.003 0.000 0.212 19 L C 2.433 179.368 176.870 0.109 0.000 1.080 19 L CA 1.730 56.718 54.840 0.247 0.000 0.754 19 L CB -0.921 41.265 42.059 0.213 0.000 0.893 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 L N -1.121 120.159 121.223 0.097 0.000 2.072 20 L HA -0.189 4.152 4.340 0.003 0.000 0.205 20 L C 2.555 179.458 176.870 0.054 0.000 1.079 20 L CA 1.136 56.068 54.840 0.153 0.000 0.752 20 L CB -0.563 41.589 42.059 0.155 0.000 0.906 20 L HN 0.255 nan 8.230 nan 0.000 0.436 21 K N 0.266 120.681 120.400 0.025 0.000 2.097 21 K HA -0.130 4.192 4.320 0.003 0.000 0.206 21 K C 1.932 178.492 176.600 -0.066 0.000 1.049 21 K CA 1.169 57.443 56.287 -0.022 0.000 0.933 21 K CB 0.148 32.632 32.500 -0.026 0.000 0.717 21 K HN 0.073 nan 8.250 nan 0.000 0.442 22 V N 0.228 120.129 119.914 -0.020 0.000 2.407 22 V HA -0.066 4.056 4.120 0.003 0.000 0.245 22 V C 2.347 178.440 176.094 -0.002 0.000 1.041 22 V CA 1.862 64.171 62.300 0.014 0.000 1.040 22 V CB -0.473 31.408 31.823 0.097 0.000 0.671 22 V HN 0.567 nan 8.190 nan 0.000 0.455 23 G N 1.001 109.755 108.800 -0.077 0.000 2.450 23 G HA2 -0.274 3.687 3.960 0.003 0.000 0.220 23 G HA3 -0.274 3.687 3.960 0.003 0.000 0.220 23 G C 1.401 175.669 174.900 -1.053 0.000 1.130 23 G CA 1.095 45.891 45.100 -0.508 0.000 0.760 23 G HN 0.742 nan 8.290 nan 0.000 0.557 24 E N 0.152 119.730 120.200 -1.038 0.000 2.216 24 E HA -0.015 4.336 4.350 0.003 0.000 0.192 24 E C 2.067 178.420 176.600 -0.412 0.000 0.988 24 E CA 1.117 56.995 56.400 -0.871 0.000 0.834 24 E CB -0.154 29.322 29.700 -0.373 0.000 0.772 24 E HN 0.375 nan 8.360 nan 0.000 0.479 25 E N 1.389 121.417 120.200 -0.287 0.000 2.072 25 E HA -0.110 4.241 4.350 0.003 0.000 0.190 25 E C 1.961 178.434 176.600 -0.212 0.000 0.982 25 E CA 0.926 57.216 56.400 -0.183 0.000 0.803 25 E CB -0.092 29.539 29.700 -0.115 0.000 0.755 25 E HN 0.289 nan 8.360 nan 0.000 0.453 26 I N 0.918 121.354 120.570 -0.223 0.000 2.226 26 I HA -0.196 3.975 4.170 0.003 0.000 0.245 26 I C 2.217 178.100 176.117 -0.389 0.000 1.100 26 I CA 1.144 62.296 61.300 -0.247 0.000 1.374 26 I CB -1.192 36.777 38.000 -0.052 0.000 1.057 26 I HN 0.150 nan 8.210 nan 0.000 0.413 27 K N 1.549 121.736 120.400 -0.356 0.000 2.026 27 K HA -0.192 4.130 4.320 0.003 0.000 0.208 27 K C 2.308 178.760 176.600 -0.246 0.000 1.048 27 K CA 1.502 57.623 56.287 -0.277 0.000 0.929 27 K CB -0.424 31.925 32.500 -0.252 0.000 0.713 27 K HN 0.107 nan 8.250 nan 0.000 0.439 28 R N 0.076 120.437 120.500 -0.231 0.000 2.091 28 R HA -0.102 4.239 4.340 0.003 0.000 0.238 28 R C 2.212 178.375 176.300 -0.227 0.000 1.136 28 R CA 1.741 57.732 56.100 -0.183 0.000 0.959 28 R CB -0.323 29.887 30.300 -0.148 0.000 0.856 28 R HN 0.245 nan 8.270 nan 0.000 0.437 29 L N 0.413 121.460 121.223 -0.294 0.000 2.056 29 L HA -0.130 4.212 4.340 0.003 0.000 0.207 29 L C 2.587 179.214 176.870 -0.405 0.000 1.078 29 L CA 1.474 56.142 54.840 -0.287 0.000 0.749 29 L CB -0.523 41.391 42.059 -0.242 0.000 0.901 29 L HN 0.333 nan 8.230 nan 0.000 0.433 30 S N -0.911 114.351 115.700 -0.729 0.000 2.442 30 S HA -0.139 4.333 4.470 0.003 0.000 0.236 30 S C 1.692 176.265 174.600 -0.046 0.000 1.007 30 S CA 0.869 58.824 58.200 -0.409 0.000 0.965 30 S CB -0.212 62.816 63.200 -0.287 0.000 0.773 30 S HN 0.400 nan 8.310 nan 0.000 0.504 31 E N 1.545 121.674 120.200 -0.119 0.000 2.140 31 E HA 0.081 4.433 4.350 0.003 0.000 0.191 31 E C 1.940 178.483 176.600 -0.096 0.000 0.973 31 E CA 0.719 57.077 56.400 -0.071 0.000 0.829 31 E CB -0.263 29.387 29.700 -0.084 0.000 0.781 31 E HN 0.705 nan 8.360 nan 0.000 0.466 32 K N -0.096 120.176 120.400 -0.213 0.000 2.076 32 K HA -0.009 4.313 4.320 0.003 0.000 0.204 32 K C -0.030 176.350 176.600 -0.366 0.000 1.051 32 K CA 0.517 56.575 56.287 -0.382 0.000 0.949 32 K CB 0.149 32.240 32.500 -0.680 0.000 0.726 32 K HN -0.086 nan 8.250 nan 0.000 0.443 33 F N 1.865 121.894 119.950 0.133 0.000 2.359 33 F HA 0.307 4.836 4.527 0.003 0.000 0.355 33 F C 0.649 176.590 175.800 0.235 0.000 1.132 33 F CA -0.557 57.566 58.000 0.206 0.000 1.246 33 F CB 1.119 40.314 39.000 0.325 0.000 1.569 33 F HN -0.161 nan 8.300 nan 0.000 0.561 34 K N 0.868 121.425 120.400 0.263 0.000 2.439 34 K HA -0.093 4.228 4.320 0.003 0.000 0.197 34 K C 1.740 178.454 176.600 0.190 0.000 1.041 34 K CA 0.754 57.163 56.287 0.203 0.000 0.970 34 K CB 0.170 32.741 32.500 0.119 0.000 0.773 34 K HN 0.473 nan 8.250 nan 0.000 0.479 35 E N 0.686 121.006 120.200 0.200 0.000 2.502 35 E HA -0.021 4.330 4.350 0.003 0.000 0.194 35 E C 0.142 176.827 176.600 0.142 0.000 1.062 35 E CA 0.268 56.756 56.400 0.148 0.000 0.867 35 E CB 0.060 29.835 29.700 0.125 0.000 0.888 35 E HN -0.085 nan 8.360 nan 0.000 0.510 36 V N 1.329 121.344 119.914 0.168 0.000 2.630 36 V HA 0.266 4.388 4.120 0.003 0.000 0.305 36 V C -0.096 176.007 176.094 0.016 0.000 1.046 36 V CA -0.894 61.426 62.300 0.033 0.000 0.934 36 V CB 1.815 33.540 31.823 -0.164 0.000 1.003 36 V HN 0.129 nan 8.190 nan 0.000 0.451 37 E N 2.816 122.957 120.200 -0.097 0.000 2.063 37 E HA 0.409 4.761 4.350 0.003 0.000 0.265 37 E C -1.391 175.134 176.600 -0.125 0.000 0.919 37 E CA -0.452 55.937 56.400 -0.018 0.000 0.756 37 E CB 0.584 30.282 29.700 -0.003 0.000 1.120 37 E HN 0.520 nan 8.360 nan 0.000 0.414 38 F N 2.646 122.619 119.950 0.038 0.000 2.389 38 F HA 0.352 4.880 4.527 0.003 0.000 0.337 38 F C 0.116 175.926 175.800 0.018 0.000 1.112 38 F CA -0.420 57.592 58.000 0.021 0.000 1.192 38 F CB 1.355 40.385 39.000 0.050 0.000 1.185 38 F HN 0.125 nan 8.300 nan 0.000 0.552 39 V N 3.485 123.502 119.914 0.172 0.000 2.668 39 V HA 0.201 4.323 4.120 0.003 0.000 0.304 39 V C -0.970 175.196 176.094 0.121 0.000 1.071 39 V CA -1.014 61.356 62.300 0.117 0.000 0.894 39 V CB 1.789 33.618 31.823 0.010 0.000 1.008 39 V HN 0.530 nan 8.190 nan 0.000 0.425 40 F N 5.012 124.977 119.950 0.024 0.000 2.427 40 F HA 0.648 5.176 4.527 0.002 0.000 0.352 40 F C 0.185 175.976 175.800 -0.016 0.000 1.100 40 F CA 0.018 58.017 58.000 -0.002 0.000 1.191 40 F CB 0.911 39.922 39.000 0.019 0.000 1.128 40 F HN 0.526 nan 8.300 nan 0.000 0.533 41 K N 3.748 123.801 120.400 -0.577 0.000 2.259 41 K HA 0.734 5.055 4.320 0.003 0.000 0.249 41 K C -1.535 174.806 176.600 -0.431 0.000 0.942 41 K CA -0.563 55.505 56.287 -0.366 0.000 0.816 41 K CB 1.957 34.216 32.500 -0.401 0.000 1.155 41 K HN 0.529 nan 8.250 nan 0.000 0.428 42 S N 1.631 117.275 115.700 -0.094 0.000 2.658 42 S HA 0.295 4.767 4.470 0.003 0.000 0.312 42 S C -1.668 173.004 174.600 0.121 0.000 1.006 42 S CA -0.710 57.501 58.200 0.018 0.000 0.855 42 S CB 0.551 63.825 63.200 0.123 0.000 1.053 42 S HN 0.593 nan 8.310 nan 0.000 0.455 43 S N 3.310 119.066 115.700 0.093 0.000 2.562 43 S HA 0.419 4.890 4.470 0.003 0.000 0.275 43 S C 0.848 175.501 174.600 0.090 0.000 1.281 43 S CA -0.547 57.664 58.200 0.017 0.000 1.045 43 S CB 0.289 63.466 63.200 -0.039 0.000 0.962 43 S HN 0.688 nan 8.310 nan 0.000 0.503 44 F N 0.200 120.247 119.950 0.161 0.000 2.743 44 F HA 0.492 5.020 4.527 0.002 0.000 0.297 44 F C 0.362 176.218 175.800 0.093 0.000 1.131 44 F CA -0.457 57.641 58.000 0.164 0.000 1.426 44 F CB 0.047 39.146 39.000 0.165 0.000 1.116 44 F HN 0.463 nan 8.300 nan 0.000 0.583 45 D N 0.188 120.384 120.400 -0.341 0.000 2.878 45 D HA 0.201 4.842 4.640 0.003 0.000 0.211 45 D C -1.491 174.600 176.300 -0.348 0.000 1.271 45 D CA -0.539 53.286 54.000 -0.291 0.000 0.845 45 D CB 1.233 41.911 40.800 -0.202 0.000 1.679 45 D HN -0.188 nan 8.370 nan 0.000 0.536 46 K N 2.913 123.151 120.400 -0.270 0.000 2.184 46 K HA 0.488 4.809 4.320 0.003 0.000 0.259 46 K C 0.255 176.705 176.600 -0.250 0.000 1.119 46 K CA -0.262 55.909 56.287 -0.192 0.000 0.991 46 K CB 0.942 33.379 32.500 -0.105 0.000 1.522 46 K HN 0.480 nan 8.250 nan 0.000 0.405 47 A N 3.010 125.592 122.820 -0.397 0.000 2.261 47 A HA -0.068 4.253 4.320 0.003 0.000 0.208 47 A C 0.683 178.201 177.584 -0.111 0.000 1.223 47 A CA 0.322 52.150 52.037 -0.348 0.000 0.833 47 A CB -0.461 18.143 19.000 -0.660 0.000 0.830 47 A HN 0.655 nan 8.150 nan 0.000 0.483 48 N N -1.050 117.623 118.700 -0.044 0.000 2.545 48 N HA 0.068 4.810 4.740 0.003 0.000 0.283 48 N C -0.460 175.081 175.510 0.051 0.000 1.596 48 N CA -0.520 52.563 53.050 0.055 0.000 0.862 48 N CB 0.003 38.609 38.487 0.198 0.000 1.422 48 N HN -0.006 nan 8.380 nan 0.000 0.489 49 R N 0.186 120.684 120.500 -0.004 0.000 2.863 49 R HA 0.235 4.577 4.340 0.003 0.000 0.273 49 R C 1.009 177.312 176.300 0.006 0.000 1.057 49 R CA -0.085 56.016 56.100 0.002 0.000 1.191 49 R CB 0.082 30.373 30.300 -0.016 0.000 1.104 49 R HN 0.170 nan 8.270 nan 0.000 0.519 50 S N 0.049 115.754 115.700 0.008 0.000 2.336 50 S HA -0.066 4.405 4.470 0.003 0.000 0.216 50 S C 1.004 175.583 174.600 -0.036 0.000 1.032 50 S CA 0.698 58.896 58.200 -0.003 0.000 0.973 50 S CB -0.029 63.175 63.200 0.007 0.000 0.888 50 S HN 0.626 nan 8.310 nan 0.000 0.455 51 S N 0.491 116.168 115.700 -0.037 0.000 2.586 51 S HA 0.320 4.791 4.470 0.003 0.000 0.274 51 S C 0.635 175.146 174.600 -0.148 0.000 1.281 51 S CA -0.603 57.543 58.200 -0.090 0.000 1.035 51 S CB 0.778 63.963 63.200 -0.026 0.000 0.962 51 S HN 0.216 nan 8.310 nan 0.000 0.512 52 I N 3.693 124.075 120.570 -0.313 0.000 3.291 52 I HA 0.088 4.259 4.170 0.003 0.000 0.279 52 I C 0.858 176.822 176.117 -0.255 0.000 1.294 52 I CA 1.162 62.283 61.300 -0.299 0.000 1.428 52 I CB -0.264 37.531 38.000 -0.342 0.000 1.070 52 I HN 0.699 nan 8.210 nan 0.000 0.478 53 H N -1.049 118.024 119.070 0.005 0.000 2.520 53 H HA 0.427 4.985 4.556 0.003 0.000 0.284 53 H C 0.547 175.893 175.328 0.030 0.000 1.037 53 H CA -0.152 55.905 56.048 0.015 0.000 1.168 53 H CB -0.085 29.687 29.762 0.016 0.000 1.497 53 H HN 0.163 nan 8.280 nan 0.000 0.547 54 S N 0.825 116.581 115.700 0.093 0.000 2.617 54 S HA 0.174 4.645 4.470 0.003 0.000 0.283 54 S C -0.213 174.447 174.600 0.099 0.000 1.189 54 S CA -0.725 57.536 58.200 0.101 0.000 1.036 54 S CB 1.303 64.544 63.200 0.068 0.000 1.014 54 S HN 0.237 nan 8.310 nan 0.000 0.522 55 F N 2.669 122.616 119.950 -0.006 0.000 2.623 55 F HA 0.042 4.571 4.527 0.003 0.000 0.383 55 F C 1.328 177.097 175.800 -0.052 0.000 1.077 55 F CA 0.676 58.656 58.000 -0.033 0.000 1.268 55 F CB 0.373 39.354 39.000 -0.032 0.000 1.053 55 F HN 0.616 nan 8.300 nan 0.000 0.571 56 R N 3.000 123.021 120.500 -0.799 0.000 2.167 56 R HA 0.470 4.811 4.340 0.003 0.000 0.195 56 R C 0.535 176.332 176.300 -0.838 0.000 1.027 56 R CA 0.165 55.901 56.100 -0.606 0.000 1.114 56 R CB 0.309 30.395 30.300 -0.358 0.000 1.075 56 R HN 0.861 nan 8.270 nan 0.000 0.538 57 G N -0.727 107.377 108.800 -1.159 0.000 2.341 57 G HA2 0.034 3.995 3.960 0.003 0.000 0.293 57 G HA3 0.034 3.995 3.960 0.003 0.000 0.293 57 G C -1.270 173.274 174.900 -0.593 0.000 1.298 57 G CA -0.841 43.770 45.100 -0.816 0.000 0.868 57 G HN 0.223 nan 8.290 nan 0.000 0.540 58 H N 0.416 119.457 119.070 -0.049 0.000 2.472 58 H HA 0.476 5.034 4.556 0.002 0.000 0.287 58 H C 1.230 176.578 175.328 0.033 0.000 1.112 58 H CA 0.523 56.506 56.048 -0.109 0.000 1.021 58 H CB 0.308 29.788 29.762 -0.470 0.000 1.635 58 H HN 1.824 nan 8.280 nan 0.000 0.559 59 G N 0.683 109.592 108.800 0.183 0.000 2.712 59 G HA2 -0.236 3.725 3.960 0.003 0.000 0.686 59 G HA3 -0.236 3.725 3.960 0.003 0.000 0.686 59 G C 0.615 175.684 174.900 0.283 0.000 1.321 59 G CA -0.113 45.123 45.100 0.226 0.000 0.813 59 G HN 0.406 nan 8.290 nan 0.000 0.599 60 L N 0.161 121.493 121.223 0.181 0.000 2.093 60 L HA 0.055 4.397 4.340 0.003 0.000 0.208 60 L C 2.588 179.394 176.870 -0.107 0.000 1.085 60 L CA 2.501 57.230 54.840 -0.186 0.000 0.755 60 L CB -0.219 41.695 42.059 -0.242 0.000 0.904 60 L HN 0.918 nan 8.230 nan 0.000 0.435 61 E N -0.810 119.419 120.200 0.048 0.000 2.051 61 E HA -0.330 4.022 4.350 0.003 0.000 0.192 61 E C 2.077 178.738 176.600 0.102 0.000 0.991 61 E CA 1.698 58.133 56.400 0.060 0.000 0.799 61 E CB -0.375 29.378 29.700 0.089 0.000 0.748 61 E HN 0.654 nan 8.360 nan 0.000 0.449 62 Y N 0.126 120.463 120.300 0.061 0.000 2.497 62 Y HA -0.023 4.528 4.550 0.002 0.000 0.292 62 Y C 1.791 177.759 175.900 0.114 0.000 1.137 62 Y CA 1.416 59.570 58.100 0.089 0.000 1.285 62 Y CB -0.148 38.391 38.460 0.131 0.000 0.991 62 Y HN 0.102 nan 8.280 nan 0.000 0.556 63 G N -0.815 108.134 108.800 0.248 0.000 2.408 63 G HA2 -0.154 3.807 3.960 0.003 0.000 0.213 63 G HA3 -0.154 3.807 3.960 0.003 0.000 0.213 63 G C 1.516 176.458 174.900 0.070 0.000 1.177 63 G CA 0.842 46.081 45.100 0.231 0.000 0.802 63 G HN 0.275 nan 8.290 nan 0.000 0.533 64 V N 1.023 120.916 119.914 -0.035 0.000 2.594 64 V HA -0.117 4.004 4.120 0.003 0.000 0.253 64 V C 2.594 178.665 176.094 -0.039 0.000 1.069 64 V CA 2.136 64.409 62.300 -0.046 0.000 1.082 64 V CB -0.255 31.514 31.823 -0.090 0.000 0.680 64 V HN 0.451 nan 8.190 nan 0.000 0.469 65 K N 0.623 120.982 120.400 -0.069 0.000 2.044 65 K HA -0.053 4.269 4.320 0.003 0.000 0.204 65 K C 2.233 178.748 176.600 -0.142 0.000 1.049 65 K CA 1.282 57.506 56.287 -0.106 0.000 0.945 65 K CB -0.311 32.109 32.500 -0.134 0.000 0.724 65 K HN 0.363 nan 8.250 nan 0.000 0.440 66 A N 1.497 124.193 122.820 -0.207 0.000 1.933 66 A HA -0.101 4.221 4.320 0.003 0.000 0.218 66 A C 2.105 179.654 177.584 -0.057 0.000 1.175 66 A CA 1.227 53.155 52.037 -0.182 0.000 0.628 66 A CB -0.572 18.307 19.000 -0.202 0.000 0.814 66 A HN 0.334 nan 8.150 nan 0.000 0.444 67 L N -1.327 119.898 121.223 0.003 0.000 2.072 67 L HA -0.113 4.229 4.340 0.003 0.000 0.205 67 L C 2.743 179.603 176.870 -0.017 0.000 1.079 67 L CA 1.526 56.389 54.840 0.040 0.000 0.752 67 L CB -0.470 41.657 42.059 0.113 0.000 0.906 67 L HN 0.451 nan 8.230 nan 0.000 0.436 68 R N 0.728 121.210 120.500 -0.029 0.000 2.159 68 R HA -0.231 4.110 4.340 0.003 0.000 0.237 68 R C 2.243 178.498 176.300 -0.074 0.000 1.131 68 R CA 1.473 57.548 56.100 -0.042 0.000 0.982 68 R CB 0.043 30.318 30.300 -0.042 0.000 0.868 68 R HN 0.073 nan 8.270 nan 0.000 0.453 69 K N -0.034 120.310 120.400 -0.093 0.000 2.001 69 K HA -0.060 4.261 4.320 0.003 0.000 0.208 69 K C 1.791 178.295 176.600 -0.160 0.000 1.048 69 K CA 1.663 57.874 56.287 -0.126 0.000 0.932 69 K CB -0.254 32.173 32.500 -0.121 0.000 0.715 69 K HN 0.038 nan 8.250 nan 0.000 0.437 70 V N 1.361 121.196 119.914 -0.132 0.000 2.343 70 V HA -0.239 3.882 4.120 0.003 0.000 0.247 70 V C 2.434 178.490 176.094 -0.064 0.000 1.051 70 V CA 2.146 64.383 62.300 -0.104 0.000 1.036 70 V CB -0.523 31.060 31.823 -0.401 0.000 0.654 70 V HN 0.411 nan 8.190 nan 0.000 0.451 71 K N 0.336 120.689 120.400 -0.079 0.000 2.002 71 K HA -0.205 4.117 4.320 0.003 0.000 0.209 71 K C 2.127 178.697 176.600 -0.051 0.000 1.048 71 K CA 1.936 58.204 56.287 -0.031 0.000 0.930 71 K CB -0.156 32.338 32.500 -0.010 0.000 0.714 71 K HN 0.569 nan 8.250 nan 0.000 0.438 72 E N -0.011 120.136 120.200 -0.088 0.000 2.208 72 E HA -0.170 4.181 4.350 0.003 0.000 0.193 72 E C 1.873 178.368 176.600 -0.175 0.000 0.988 72 E CA 0.755 57.093 56.400 -0.103 0.000 0.828 72 E CB 0.147 29.790 29.700 -0.095 0.000 0.763 72 E HN 0.432 nan 8.360 nan 0.000 0.478 73 E N -0.177 119.842 120.200 -0.300 0.000 2.122 73 E HA -0.078 4.273 4.350 0.003 0.000 0.190 73 E C 0.822 177.042 176.600 -0.633 0.000 0.977 73 E CA 0.666 56.735 56.400 -0.551 0.000 0.820 73 E CB 0.240 29.419 29.700 -0.868 0.000 0.770 73 E HN 0.172 nan 8.360 nan 0.000 0.462 74 F N -0.997 118.894 119.950 -0.099 0.000 2.682 74 F HA 0.366 4.894 4.527 0.002 0.000 0.308 74 F C 1.302 177.064 175.800 -0.064 0.000 1.093 74 F CA 0.366 58.312 58.000 -0.091 0.000 1.244 74 F CB 1.118 40.042 39.000 -0.126 0.000 1.052 74 F HN 0.093 nan 8.300 nan 0.000 0.573 75 G N 1.563 110.405 108.800 0.071 0.000 2.203 75 G HA2 -0.314 3.648 3.960 0.003 0.000 0.263 75 G HA3 -0.314 3.648 3.960 0.003 0.000 0.263 75 G C 0.082 175.030 174.900 0.080 0.000 1.012 75 G CA 0.031 45.164 45.100 0.056 0.000 0.749 75 G HN 0.307 nan 8.290 nan 0.000 0.512 76 L N -0.079 121.202 121.223 0.097 0.000 2.326 76 L HA 0.400 4.741 4.340 0.003 0.000 0.278 76 L C 1.202 178.138 176.870 0.109 0.000 1.092 76 L CA -0.773 54.132 54.840 0.109 0.000 0.810 76 L CB 0.933 43.057 42.059 0.108 0.000 1.153 76 L HN 0.040 nan 8.230 nan 0.000 0.439 77 K N 2.503 122.978 120.400 0.125 0.000 2.286 77 K HA 0.347 4.669 4.320 0.003 0.000 0.256 77 K C -0.562 176.126 176.600 0.147 0.000 0.999 77 K CA -0.257 56.098 56.287 0.114 0.000 0.908 77 K CB 0.685 33.247 32.500 0.102 0.000 0.981 77 K HN 0.304 nan 8.250 nan 0.000 0.500 78 I N 0.491 121.139 120.570 0.129 0.000 2.785 78 I HA 0.298 4.470 4.170 0.003 0.000 0.302 78 I C -0.004 176.190 176.117 0.128 0.000 1.069 78 I CA -0.415 60.983 61.300 0.163 0.000 1.045 78 I CB 1.871 39.961 38.000 0.150 0.000 1.236 78 I HN 0.570 nan 8.210 nan 0.000 0.429 79 T N 2.453 117.090 114.554 0.137 0.000 2.956 79 T HA 0.663 5.015 4.350 0.003 0.000 0.312 79 T C -1.106 173.666 174.700 0.120 0.000 1.151 79 T CA -0.220 61.941 62.100 0.103 0.000 1.024 79 T CB 1.637 70.544 68.868 0.065 0.000 1.140 79 T HN 0.880 nan 8.240 nan 0.000 0.473 80 T N 2.183 116.807 114.554 0.118 0.000 2.830 80 T HA 0.507 4.859 4.350 0.003 0.000 0.322 80 T C -2.125 172.612 174.700 0.061 0.000 1.501 80 T CA -0.718 61.459 62.100 0.128 0.000 1.036 80 T CB 1.415 70.441 68.868 0.263 0.000 1.379 80 T HN 0.783 nan 8.240 nan 0.000 0.493 81 D N 2.762 123.129 120.400 -0.056 0.000 2.193 81 D HA 0.513 5.155 4.640 0.003 0.000 0.249 81 D C 0.298 176.358 176.300 -0.400 0.000 1.034 81 D CA -0.630 53.243 54.000 -0.211 0.000 0.902 81 D CB 1.108 41.748 40.800 -0.266 0.000 1.182 81 D HN 0.777 nan 8.370 nan 0.000 0.436 82 I N -1.981 118.353 120.570 -0.393 0.000 2.562 82 I HA 0.446 4.618 4.170 0.003 0.000 0.301 82 I C -0.311 175.427 176.117 -0.633 0.000 1.003 82 I CA -0.934 60.131 61.300 -0.392 0.000 1.127 82 I CB 1.724 39.628 38.000 -0.160 0.000 1.304 82 I HN 0.302 nan 8.210 nan 0.000 0.446 83 H N 1.217 120.231 119.070 -0.093 0.000 2.927 83 H HA 0.410 4.967 4.556 0.002 0.000 0.255 83 H C -0.396 174.902 175.328 -0.050 0.000 0.974 83 H CA -0.132 55.878 56.048 -0.065 0.000 1.199 83 H CB 0.574 30.305 29.762 -0.051 0.000 1.447 83 H HN 0.590 nan 8.280 nan 0.000 0.467 84 E N -0.119 120.059 120.200 -0.037 0.000 2.343 84 E HA 0.281 4.633 4.350 0.003 0.000 0.270 84 E C 0.168 176.678 176.600 -0.149 0.000 0.895 84 E CA -0.360 56.023 56.400 -0.029 0.000 0.767 84 E CB 2.608 32.384 29.700 0.126 0.000 1.248 84 E HN -0.035 nan 8.360 nan 0.000 0.440 85 S N 1.564 117.272 115.700 0.014 0.000 2.390 85 S HA -0.208 4.263 4.470 0.003 0.000 0.234 85 S C 1.594 176.213 174.600 0.031 0.000 1.063 85 S CA 2.201 60.425 58.200 0.039 0.000 1.108 85 S CB -0.360 62.908 63.200 0.114 0.000 0.975 85 S HN 0.764 nan 8.310 nan 0.000 0.442 86 W N 1.758 123.094 121.300 0.061 0.000 2.387 86 W HA -0.120 4.541 4.660 0.002 0.000 0.272 86 W C 1.206 177.759 176.519 0.057 0.000 1.224 86 W CA 0.936 58.313 57.345 0.053 0.000 1.210 86 W CB -0.920 28.569 29.460 0.048 0.000 1.125 86 W HN 0.420 nan 8.180 nan 0.000 0.572 87 Q N 0.837 120.202 119.800 -0.725 0.000 2.472 87 Q HA 0.048 4.389 4.340 0.003 0.000 0.208 87 Q C 2.602 178.473 176.000 -0.215 0.000 0.958 87 Q CA 0.962 56.384 55.803 -0.636 0.000 0.932 87 Q CB -0.163 28.134 28.738 -0.734 0.000 1.007 87 Q HN 0.325 nan 8.270 nan 0.000 0.508 88 A N 1.979 124.728 122.820 -0.118 0.000 1.841 88 A HA -0.267 4.055 4.320 0.003 0.000 0.216 88 A C 1.892 179.471 177.584 -0.008 0.000 1.199 88 A CA 1.613 53.625 52.037 -0.041 0.000 0.621 88 A CB -0.439 18.556 19.000 -0.010 0.000 0.835 88 A HN 0.333 nan 8.150 nan 0.000 0.445 89 E N -0.409 119.804 120.200 0.023 0.000 2.038 89 E HA -0.155 4.196 4.350 0.003 0.000 0.195 89 E C -0.435 176.181 176.600 0.027 0.000 1.000 89 E CA 1.403 57.824 56.400 0.034 0.000 0.803 89 E CB -1.033 28.701 29.700 0.057 0.000 0.750 89 E HN 0.583 nan 8.360 nan 0.000 0.448 90 P HA -0.082 nan 4.420 nan 0.000 0.220 90 P C 1.565 178.846 177.300 -0.033 0.000 1.148 90 P CA 1.008 64.119 63.100 0.018 0.000 0.803 90 P CB 0.123 31.862 31.700 0.065 0.000 0.782 91 V N 0.767 120.647 119.914 -0.056 0.000 2.535 91 V HA -0.064 4.058 4.120 0.003 0.000 0.246 91 V C 2.748 178.840 176.094 -0.003 0.000 1.045 91 V CA 1.653 63.919 62.300 -0.055 0.000 1.058 91 V CB -1.496 30.309 31.823 -0.030 0.000 0.689 91 V HN 0.070 nan 8.190 nan 0.000 0.461 92 A N -0.198 122.625 122.820 0.006 0.000 2.186 92 A HA -0.212 4.109 4.320 0.003 0.000 0.219 92 A C 2.013 179.609 177.584 0.020 0.000 1.159 92 A CA 1.450 53.500 52.037 0.020 0.000 0.680 92 A CB -0.433 18.579 19.000 0.020 0.000 0.787 92 A HN 0.664 nan 8.150 nan 0.000 0.467 93 E N -1.091 119.116 120.200 0.012 0.000 2.347 93 E HA -0.044 4.307 4.350 0.003 0.000 0.196 93 E C 1.533 178.141 176.600 0.014 0.000 1.008 93 E CA 1.106 57.513 56.400 0.011 0.000 0.852 93 E CB 0.040 29.743 29.700 0.005 0.000 0.783 93 E HN 0.473 nan 8.360 nan 0.000 0.505 94 V N -0.259 119.666 119.914 0.019 0.000 3.371 94 V HA 0.315 4.437 4.120 0.003 0.000 0.246 94 V C 0.078 176.203 176.094 0.050 0.000 1.303 94 V CA 0.357 62.674 62.300 0.029 0.000 1.156 94 V CB 0.852 32.690 31.823 0.025 0.000 0.929 94 V HN 0.091 nan 8.190 nan 0.000 0.459 95 A N 0.718 123.572 122.820 0.058 0.000 2.354 95 A HA 0.310 4.631 4.320 0.003 0.000 0.281 95 A C 0.794 178.418 177.584 0.066 0.000 1.174 95 A CA 0.199 52.280 52.037 0.075 0.000 0.828 95 A CB 0.012 19.062 19.000 0.084 0.000 1.099 95 A HN 0.529 nan 8.150 nan 0.000 0.516 96 D N 1.735 122.179 120.400 0.074 0.000 2.162 96 D HA 0.026 4.667 4.640 0.003 0.000 0.203 96 D C 0.213 176.561 176.300 0.081 0.000 0.967 96 D CA 1.439 55.483 54.000 0.072 0.000 0.840 96 D CB 0.245 41.090 40.800 0.076 0.000 0.972 96 D HN 0.573 nan 8.370 nan 0.000 0.482 97 I N 1.652 122.271 120.570 0.081 0.000 2.418 97 I HA 0.262 4.433 4.170 0.003 0.000 0.287 97 I C -0.338 175.822 176.117 0.072 0.000 1.008 97 I CA -0.588 60.764 61.300 0.087 0.000 1.104 97 I CB 2.507 40.544 38.000 0.062 0.000 1.264 97 I HN -0.300 nan 8.210 nan 0.000 0.438 98 I N 6.012 126.622 120.570 0.067 0.000 2.312 98 I HA 0.193 4.364 4.170 0.003 0.000 0.291 98 I C 0.207 176.339 176.117 0.025 0.000 1.031 98 I CA -0.215 61.111 61.300 0.043 0.000 1.293 98 I CB 1.105 39.123 38.000 0.030 0.000 1.403 98 I HN 0.595 nan 8.210 nan 0.000 0.484 99 Q N 6.634 126.435 119.800 0.002 0.000 2.256 99 Q HA 0.388 4.729 4.340 0.003 0.000 0.254 99 Q C -1.027 174.922 176.000 -0.086 0.000 0.916 99 Q CA -0.714 55.068 55.803 -0.035 0.000 0.932 99 Q CB 1.274 29.995 28.738 -0.028 0.000 1.207 99 Q HN 0.482 nan 8.270 nan 0.000 0.426 100 I N 6.554 127.073 120.570 -0.085 0.000 2.336 100 I HA 0.344 4.516 4.170 0.003 0.000 0.292 100 I C -2.145 173.898 176.117 -0.123 0.000 0.991 100 I CA -2.687 58.555 61.300 -0.096 0.000 1.227 100 I CB 0.858 38.825 38.000 -0.055 0.000 1.366 100 I HN 0.537 nan 8.210 nan 0.000 0.466 101 P HA 0.070 nan 4.420 nan 0.000 0.267 101 P C 0.580 177.797 177.300 -0.139 0.000 1.200 101 P CA 0.078 63.090 63.100 -0.146 0.000 0.772 101 P CB 0.857 32.503 31.700 -0.090 0.000 0.855 102 A N 2.560 125.227 122.820 -0.254 0.000 1.873 102 A HA -0.229 4.092 4.320 0.003 0.000 0.218 102 A C 1.674 179.235 177.584 -0.038 0.000 1.193 102 A CA 1.827 53.709 52.037 -0.259 0.000 0.629 102 A CB -1.719 17.029 19.000 -0.421 0.000 0.826 102 A HN 0.519 nan 8.150 nan 0.000 0.447 103 F N -0.152 119.840 119.950 0.071 0.000 2.408 103 F HA -0.010 4.518 4.527 0.002 0.000 0.300 103 F C 1.646 177.566 175.800 0.200 0.000 1.090 103 F CA 0.487 58.618 58.000 0.218 0.000 1.427 103 F CB -0.603 38.475 39.000 0.131 0.000 1.070 103 F HN 0.115 nan 8.300 nan 0.000 0.549 104 L N -0.675 120.705 121.223 0.261 0.000 2.640 104 L HA 0.079 4.421 4.340 0.003 0.000 0.230 104 L C 2.043 178.985 176.870 0.119 0.000 1.123 104 L CA 0.018 54.958 54.840 0.166 0.000 0.900 104 L CB -0.878 41.239 42.059 0.096 0.000 1.146 104 L HN 0.242 nan 8.230 nan 0.000 0.484 105 C N -0.956 118.413 119.300 0.116 0.000 2.399 105 C HA -0.050 4.412 4.460 0.003 0.000 0.296 105 C C 2.353 177.389 174.990 0.078 0.000 1.415 105 C CA 0.106 59.155 59.018 0.053 0.000 1.798 105 C CB -0.895 26.832 27.740 -0.022 0.000 1.802 105 C HN 0.463 nan 8.230 nan 0.000 0.549 106 R N -0.261 120.321 120.500 0.137 0.000 2.335 106 R HA 0.146 4.487 4.340 0.003 0.000 0.210 106 R C 0.434 176.768 176.300 0.057 0.000 0.892 106 R CA 0.153 56.313 56.100 0.100 0.000 1.048 106 R CB -0.277 30.106 30.300 0.138 0.000 1.067 106 R HN 0.582 nan 8.270 nan 0.000 0.524 107 Q N 1.726 121.563 119.800 0.061 0.000 2.465 107 Q HA 0.048 4.389 4.340 0.003 0.000 0.237 107 Q C 0.776 176.795 176.000 0.031 0.000 1.288 107 Q CA 0.303 56.132 55.803 0.043 0.000 0.888 107 Q CB 0.186 28.955 28.738 0.050 0.000 1.570 107 Q HN 0.088 nan 8.270 nan 0.000 0.532 108 T N 1.531 116.098 114.554 0.021 0.000 2.594 108 T HA -0.234 4.117 4.350 0.003 0.000 0.266 108 T C 0.979 175.697 174.700 0.031 0.000 1.070 108 T CA 2.030 64.140 62.100 0.016 0.000 1.166 108 T CB 0.019 68.888 68.868 0.002 0.000 0.862 108 T HN 0.511 nan 8.240 nan 0.000 0.436 109 D N 0.670 121.091 120.400 0.035 0.000 2.117 109 D HA -0.043 4.599 4.640 0.003 0.000 0.197 109 D C 2.096 178.421 176.300 0.041 0.000 0.987 109 D CA 0.606 54.633 54.000 0.045 0.000 0.829 109 D CB -0.522 40.309 40.800 0.051 0.000 0.961 109 D HN 0.184 nan 8.370 nan 0.000 0.460 110 L N 0.719 121.962 121.223 0.033 0.000 2.042 110 L HA -0.137 4.204 4.340 0.003 0.000 0.210 110 L C 2.263 179.141 176.870 0.013 0.000 1.076 110 L CA 1.364 56.214 54.840 0.017 0.000 0.749 110 L CB -0.512 41.553 42.059 0.010 0.000 0.893 110 L HN 0.002 nan 8.230 nan 0.000 0.432 111 L N -1.861 119.374 121.223 0.020 0.000 2.056 111 L HA -0.209 4.133 4.340 0.003 0.000 0.207 111 L C 2.414 179.306 176.870 0.036 0.000 1.078 111 L CA 0.616 55.469 54.840 0.022 0.000 0.749 111 L CB -0.664 41.409 42.059 0.022 0.000 0.901 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N 0.047 121.300 121.223 0.050 0.000 2.079 112 L HA -0.187 4.155 4.340 0.003 0.000 0.210 112 L C 2.639 179.541 176.870 0.053 0.000 1.081 112 L CA 2.031 56.913 54.840 0.071 0.000 0.752 112 L CB -0.940 41.172 42.059 0.089 0.000 0.896 112 L HN 0.198 nan 8.230 nan 0.000 0.433 113 A N -1.346 121.499 122.820 0.042 0.000 1.897 113 A HA -0.005 4.316 4.320 0.003 0.000 0.215 113 A C 2.430 180.028 177.584 0.024 0.000 1.181 113 A CA 1.355 53.413 52.037 0.035 0.000 0.620 113 A CB -0.810 18.210 19.000 0.032 0.000 0.821 113 A HN 0.406 nan 8.150 nan 0.000 0.443 114 A N -0.064 122.766 122.820 0.017 0.000 1.930 114 A HA 0.201 4.523 4.320 0.003 0.000 0.217 114 A C 2.446 180.044 177.584 0.022 0.000 1.175 114 A CA 1.893 53.939 52.037 0.014 0.000 0.627 114 A CB -0.866 18.139 19.000 0.008 0.000 0.815 114 A HN 0.973 nan 8.150 nan 0.000 0.443 115 A N -0.425 122.411 122.820 0.027 0.000 1.930 115 A HA -0.095 4.227 4.320 0.003 0.000 0.217 115 A C 2.058 179.653 177.584 0.018 0.000 1.175 115 A CA 1.592 53.644 52.037 0.026 0.000 0.627 115 A CB -0.290 18.731 19.000 0.035 0.000 0.815 115 A HN 0.317 nan 8.150 nan 0.000 0.443 116 K N 0.043 120.455 120.400 0.019 0.000 2.148 116 K HA -0.103 4.219 4.320 0.003 0.000 0.204 116 K C 2.111 178.719 176.600 0.013 0.000 1.050 116 K CA 1.718 58.012 56.287 0.012 0.000 0.942 116 K CB -1.038 31.473 32.500 0.017 0.000 0.724 116 K HN 0.737 nan 8.250 nan 0.000 0.446 117 T N -2.160 112.405 114.554 0.018 0.000 2.996 117 T HA -0.068 4.283 4.350 0.003 0.000 0.271 117 T C 1.540 176.251 174.700 0.019 0.000 1.126 117 T CA 1.445 63.557 62.100 0.020 0.000 1.103 117 T CB -0.313 68.568 68.868 0.022 0.000 0.870 117 T HN 0.386 nan 8.240 nan 0.000 0.528 118 G N 1.142 109.952 108.800 0.016 0.000 2.205 118 G HA2 -0.262 3.699 3.960 0.003 0.000 0.261 118 G HA3 -0.262 3.699 3.960 0.003 0.000 0.261 118 G C 0.432 175.346 174.900 0.024 0.000 0.980 118 G CA 0.112 45.221 45.100 0.016 0.000 0.632 118 G HN 0.643 nan 8.290 nan 0.000 0.533 119 R N 0.653 121.171 120.500 0.031 0.000 2.652 119 R HA 0.687 5.029 4.340 0.003 0.000 0.272 119 R C 0.850 177.182 176.300 0.053 0.000 1.162 119 R CA 0.242 56.368 56.100 0.044 0.000 1.199 119 R CB -0.128 30.200 30.300 0.046 0.000 1.166 119 R HN 0.713 nan 8.270 nan 0.000 0.597 120 A N 0.772 123.640 122.820 0.080 0.000 2.354 120 A HA 0.418 4.739 4.320 0.003 0.000 0.269 120 A C -0.266 177.393 177.584 0.124 0.000 1.109 120 A CA -0.469 51.636 52.037 0.114 0.000 0.800 120 A CB 0.537 19.660 19.000 0.205 0.000 1.045 120 A HN 0.316 nan 8.150 nan 0.000 0.489 121 V N 2.743 122.727 119.914 0.117 0.000 2.459 121 V HA 0.415 4.537 4.120 0.003 0.000 0.295 121 V C -0.284 175.912 176.094 0.170 0.000 1.029 121 V CA -0.789 61.574 62.300 0.105 0.000 0.874 121 V CB 1.629 33.484 31.823 0.053 0.000 0.985 121 V HN 0.918 nan 8.190 nan 0.000 0.438 122 N N 3.619 122.399 118.700 0.133 0.000 2.531 122 N HA 0.439 5.181 4.740 0.003 0.000 0.268 122 N C -1.212 174.309 175.510 0.018 0.000 1.023 122 N CA -0.281 52.845 53.050 0.126 0.000 0.896 122 N CB 1.783 40.309 38.487 0.064 0.000 1.233 122 N HN 0.387 nan 8.380 nan 0.000 0.512 123 V N 4.010 123.931 119.914 0.012 0.000 2.407 123 V HA 0.348 4.469 4.120 0.003 0.000 0.278 123 V C 0.450 176.491 176.094 -0.088 0.000 1.037 123 V CA -0.710 61.566 62.300 -0.040 0.000 0.900 123 V CB 0.954 32.763 31.823 -0.023 0.000 0.983 123 V HN 0.486 nan 8.190 nan 0.000 0.459 124 K N 3.656 123.968 120.400 -0.145 0.000 2.249 124 K HA 0.307 4.628 4.320 0.003 0.000 0.280 124 K C -0.065 176.420 176.600 -0.191 0.000 1.033 124 K CA -0.596 55.568 56.287 -0.205 0.000 0.946 124 K CB 1.283 33.624 32.500 -0.266 0.000 1.005 124 K HN 0.546 nan 8.250 nan 0.000 0.469 125 K N 1.483 121.764 120.400 -0.198 0.000 2.368 125 K HA 0.061 4.383 4.320 0.003 0.000 0.282 125 K C 0.124 176.525 176.600 -0.331 0.000 1.035 125 K CA -0.204 55.947 56.287 -0.227 0.000 0.973 125 K CB 0.583 32.968 32.500 -0.192 0.000 0.957 125 K HN 0.757 nan 8.250 nan 0.000 0.474 126 G N 2.983 111.485 108.800 -0.498 0.000 2.441 126 G HA2 -0.037 3.925 3.960 0.003 0.000 0.243 126 G HA3 -0.037 3.925 3.960 0.003 0.000 0.243 126 G C 0.130 174.570 174.900 -0.767 0.000 1.281 126 G CA -0.467 44.111 45.100 -0.869 0.000 0.854 126 G HN 0.810 nan 8.290 nan 0.000 0.560 127 Q N 0.774 120.312 119.800 -0.436 0.000 2.443 127 Q HA -0.089 4.253 4.340 0.003 0.000 0.213 127 Q C 1.449 177.399 176.000 -0.084 0.000 0.982 127 Q CA 1.410 57.122 55.803 -0.151 0.000 0.894 127 Q CB -0.232 28.552 28.738 0.077 0.000 0.947 127 Q HN 0.825 nan 8.270 nan 0.000 0.480 128 F N -3.442 116.525 119.950 0.028 0.000 2.682 128 F HA 0.376 4.904 4.527 0.002 0.000 0.308 128 F C 0.132 175.914 175.800 -0.031 0.000 1.093 128 F CA -0.948 57.057 58.000 0.007 0.000 1.244 128 F CB 0.099 39.111 39.000 0.020 0.000 1.052 128 F HN -0.145 nan 8.300 nan 0.000 0.573 129 L N 2.117 123.140 121.223 -0.333 0.000 2.312 129 L HA 0.739 5.081 4.340 0.003 0.000 0.281 129 L C 0.270 176.987 176.870 -0.255 0.000 1.070 129 L CA -1.053 53.654 54.840 -0.222 0.000 0.805 129 L CB 1.037 42.888 42.059 -0.347 0.000 1.174 129 L HN 0.236 nan 8.230 nan 0.000 0.434 130 A N 6.068 128.703 122.820 -0.308 0.000 2.322 130 A HA 0.547 4.868 4.320 0.003 0.000 0.269 130 A C -1.791 175.382 177.584 -0.685 0.000 1.094 130 A CA -1.116 50.551 52.037 -0.617 0.000 0.807 130 A CB -0.064 18.405 19.000 -0.885 0.000 1.047 130 A HN 0.742 nan 8.150 nan 0.000 0.487 131 P HA -0.216 nan 4.420 nan 0.000 0.214 131 P C 1.008 178.272 177.300 -0.059 0.000 1.169 131 P CA 2.386 65.285 63.100 -0.335 0.000 0.908 131 P CB -0.204 31.347 31.700 -0.247 0.000 0.791 132 W N -0.525 120.908 121.300 0.221 0.000 2.538 132 W HA -0.014 4.647 4.660 0.002 0.000 0.254 132 W C 0.822 177.406 176.519 0.108 0.000 1.249 132 W CA 0.586 58.126 57.345 0.325 0.000 1.253 132 W CB -1.763 27.842 29.460 0.241 0.000 1.130 132 W HN -0.074 nan 8.180 nan 0.000 0.618 133 D N 0.770 121.147 120.400 -0.038 0.000 2.355 133 D HA -0.101 4.541 4.640 0.003 0.000 0.218 133 D C 2.058 178.289 176.300 -0.115 0.000 1.004 133 D CA 1.780 55.753 54.000 -0.046 0.000 0.880 133 D CB -0.345 40.409 40.800 -0.077 0.000 0.911 133 D HN 0.376 nan 8.370 nan 0.000 0.528 134 T N -1.711 112.793 114.554 -0.084 0.000 3.035 134 T HA -0.062 4.290 4.350 0.003 0.000 0.268 134 T C 1.743 176.181 174.700 -0.437 0.000 1.109 134 T CA 0.462 62.497 62.100 -0.108 0.000 1.119 134 T CB 0.178 69.127 68.868 0.135 0.000 0.900 134 T HN 0.051 nan 8.240 nan 0.000 0.503 135 K N 1.413 121.264 120.400 -0.915 0.000 2.063 135 K HA -0.140 4.181 4.320 0.003 0.000 0.208 135 K C 1.967 178.206 176.600 -0.603 0.000 1.048 135 K CA 1.469 56.916 56.287 -1.401 0.000 0.928 135 K CB -0.188 31.384 32.500 -1.547 0.000 0.713 135 K HN 0.265 nan 8.250 nan 0.000 0.442 136 N N 0.374 118.853 118.700 -0.368 0.000 2.309 136 N HA -0.110 4.632 4.740 0.003 0.000 0.182 136 N C 1.732 177.148 175.510 -0.157 0.000 1.018 136 N CA 0.841 53.766 53.050 -0.209 0.000 0.876 136 N CB 0.003 38.408 38.487 -0.136 0.000 0.972 136 N HN 0.033 nan 8.380 nan 0.000 0.434 137 V N 0.644 120.461 119.914 -0.160 0.000 2.379 137 V HA -0.121 4.000 4.120 0.003 0.000 0.245 137 V C 2.420 178.468 176.094 -0.078 0.000 1.044 137 V CA 1.010 63.254 62.300 -0.092 0.000 1.036 137 V CB -0.380 31.400 31.823 -0.072 0.000 0.664 137 V HN 0.029 nan 8.190 nan 0.000 0.453 138 V N 0.095 119.938 119.914 -0.120 0.000 2.358 138 V HA -0.265 3.857 4.120 0.003 0.000 0.246 138 V C 2.450 178.519 176.094 -0.042 0.000 1.047 138 V CA 2.210 64.473 62.300 -0.061 0.000 1.035 138 V CB -0.573 31.219 31.823 -0.051 0.000 0.658 138 V HN 0.675 nan 8.190 nan 0.000 0.452 139 E N 0.387 120.536 120.200 -0.085 0.000 2.118 139 E HA -0.273 4.078 4.350 0.003 0.000 0.195 139 E C 2.224 178.835 176.600 0.018 0.000 0.992 139 E CA 1.508 57.885 56.400 -0.037 0.000 0.804 139 E CB -0.021 29.630 29.700 -0.082 0.000 0.741 139 E HN 0.597 nan 8.360 nan 0.000 0.458 140 K N 0.254 120.648 120.400 -0.010 0.000 1.985 140 K HA -0.129 4.192 4.320 0.003 0.000 0.210 140 K C 2.353 179.018 176.600 0.109 0.000 1.047 140 K CA 1.443 57.748 56.287 0.031 0.000 0.932 140 K CB -0.256 32.240 32.500 -0.006 0.000 0.716 140 K HN 0.187 nan 8.250 nan 0.000 0.439 141 L N 1.360 122.619 121.223 0.059 0.000 2.081 141 L HA -0.258 4.083 4.340 0.003 0.000 0.212 141 L C 2.375 179.286 176.870 0.068 0.000 1.080 141 L CA 1.487 56.362 54.840 0.059 0.000 0.754 141 L CB -0.392 41.685 42.059 0.029 0.000 0.893 141 L HN 0.206 nan 8.230 nan 0.000 0.433 142 K N -0.721 119.722 120.400 0.072 0.000 2.057 142 K HA -0.195 4.126 4.320 0.003 0.000 0.206 142 K C 2.074 178.726 176.600 0.088 0.000 1.050 142 K CA 1.422 57.747 56.287 0.064 0.000 0.935 142 K CB -0.292 32.245 32.500 0.062 0.000 0.715 142 K HN 0.085 nan 8.250 nan 0.000 0.439 143 F N 1.372 121.316 119.950 -0.010 0.000 2.161 143 F HA -0.136 4.392 4.527 0.001 0.000 0.300 143 F C 1.859 177.658 175.800 -0.003 0.000 1.089 143 F CA 1.721 59.717 58.000 -0.007 0.000 1.282 143 F CB -0.367 38.627 39.000 -0.010 0.000 1.010 143 F HN 0.002 nan 8.300 nan 0.000 0.485 144 G N -1.264 107.611 108.800 0.124 0.000 2.920 144 G HA2 0.279 4.241 3.960 0.003 0.000 0.208 144 G HA3 0.279 4.241 3.960 0.003 0.000 0.208 144 G C 1.299 176.183 174.900 -0.027 0.000 1.159 144 G CA 0.341 45.463 45.100 0.036 0.000 0.784 144 G HN 0.972 nan 8.290 nan 0.000 0.535 145 G N -1.391 107.384 108.800 -0.042 0.000 2.157 145 G HA2 0.106 4.068 3.960 0.003 0.000 0.239 145 G HA3 0.106 4.068 3.960 0.003 0.000 0.239 145 G C 0.556 175.448 174.900 -0.013 0.000 0.982 145 G CA 0.190 45.266 45.100 -0.040 0.000 0.650 145 G HN 1.330 nan 8.290 nan 0.000 0.527 146 A N -0.362 122.460 122.820 0.003 0.000 2.445 146 A HA 0.702 5.024 4.320 0.003 0.000 0.242 146 A C 1.139 178.719 177.584 -0.006 0.000 1.075 146 A CA 1.250 53.289 52.037 0.004 0.000 0.777 146 A CB 0.410 19.417 19.000 0.012 0.000 1.013 146 A HN 0.431 nan 8.150 nan 0.000 0.493 147 K N 0.266 120.658 120.400 -0.013 0.000 2.380 147 K HA 0.110 4.432 4.320 0.003 0.000 0.200 147 K C 0.286 176.854 176.600 -0.054 0.000 1.201 147 K CA 0.265 56.538 56.287 -0.023 0.000 0.916 147 K CB 0.498 32.990 32.500 -0.014 0.000 1.187 147 K HN 0.792 nan 8.250 nan 0.000 0.498 148 E N 2.248 122.410 120.200 -0.064 0.000 2.035 148 E HA 0.258 4.610 4.350 0.003 0.000 0.271 148 E C -1.183 175.284 176.600 -0.222 0.000 0.953 148 E CA -0.208 56.100 56.400 -0.153 0.000 0.777 148 E CB 0.425 30.085 29.700 -0.066 0.000 1.104 148 E HN 0.109 nan 8.360 nan 0.000 0.408 149 I N 4.441 124.823 120.570 -0.314 0.000 2.404 149 I HA 0.331 4.503 4.170 0.003 0.000 0.293 149 I C -0.976 174.909 176.117 -0.387 0.000 0.992 149 I CA -0.891 60.269 61.300 -0.233 0.000 1.149 149 I CB 1.037 38.987 38.000 -0.082 0.000 1.315 149 I HN 0.470 nan 8.210 nan 0.000 0.446 150 Y N 5.580 125.890 120.300 0.015 0.000 2.499 150 Y HA 0.636 5.188 4.550 0.003 0.000 0.347 150 Y C -0.489 175.408 175.900 -0.004 0.000 0.987 150 Y CA -0.804 57.298 58.100 0.004 0.000 1.044 150 Y CB 1.938 40.389 38.460 -0.015 0.000 1.245 150 Y HN 0.271 nan 8.280 nan 0.000 0.461 151 L N 2.667 123.990 121.223 0.167 0.000 2.356 151 L HA 0.591 4.933 4.340 0.003 0.000 0.277 151 L C -0.726 176.160 176.870 0.027 0.000 0.996 151 L CA -0.549 54.337 54.840 0.078 0.000 0.822 151 L CB 2.083 44.202 42.059 0.100 0.000 1.256 151 L HN 0.642 nan 8.230 nan 0.000 0.413 152 T N 1.190 115.710 114.554 -0.057 0.000 2.779 152 T HA 0.234 4.585 4.350 0.003 0.000 0.280 152 T C -0.357 174.252 174.700 -0.152 0.000 0.987 152 T CA -0.458 61.564 62.100 -0.130 0.000 0.966 152 T CB 1.674 70.381 68.868 -0.268 0.000 0.933 152 T HN 0.403 nan 8.240 nan 0.000 0.442 153 E N 2.744 122.879 120.200 -0.108 0.000 2.223 153 E HA 0.257 4.609 4.350 0.003 0.000 0.282 153 E C 0.507 176.990 176.600 -0.194 0.000 1.046 153 E CA -0.519 55.820 56.400 -0.101 0.000 0.857 153 E CB 0.374 30.091 29.700 0.028 0.000 1.055 153 E HN 0.680 nan 8.360 nan 0.000 0.409 154 R N 3.206 123.587 120.500 -0.199 0.000 2.615 154 R HA 0.496 4.837 4.340 0.003 0.000 0.448 154 R C 0.243 176.459 176.300 -0.140 0.000 1.009 154 R CA -0.229 55.748 56.100 -0.204 0.000 1.111 154 R CB 0.072 30.245 30.300 -0.212 0.000 1.461 154 R HN 0.630 nan 8.270 nan 0.000 0.587 155 G N 0.313 109.033 108.800 -0.134 0.000 2.699 155 G HA2 -0.116 3.846 3.960 0.003 0.000 0.686 155 G HA3 -0.116 3.846 3.960 0.003 0.000 0.686 155 G C -0.804 174.032 174.900 -0.108 0.000 1.301 155 G CA -0.388 44.646 45.100 -0.111 0.000 0.816 155 G HN 0.189 nan 8.290 nan 0.000 0.595 156 T N 0.469 114.977 114.554 -0.076 0.000 2.906 156 T HA 0.650 5.001 4.350 0.003 0.000 0.295 156 T C 0.318 175.046 174.700 0.045 0.000 1.061 156 T CA -0.036 62.038 62.100 -0.044 0.000 1.000 156 T CB 1.750 70.577 68.868 -0.068 0.000 1.103 156 T HN 0.895 nan 8.240 nan 0.000 0.486 157 T N 2.857 117.458 114.554 0.079 0.000 2.792 157 T HA 0.163 4.515 4.350 0.003 0.000 0.286 157 T C -0.743 174.063 174.700 0.176 0.000 0.970 157 T CA 0.443 62.618 62.100 0.126 0.000 1.187 157 T CB -0.545 68.399 68.868 0.127 0.000 0.915 157 T HN 0.417 nan 8.240 nan 0.000 0.529 158 F N 4.129 124.072 119.950 -0.011 0.000 2.564 158 F HA 0.529 5.058 4.527 0.002 0.000 0.361 158 F C 0.734 176.502 175.800 -0.053 0.000 1.161 158 F CA -0.016 57.963 58.000 -0.035 0.000 1.198 158 F CB -0.204 38.777 39.000 -0.032 0.000 1.424 158 F HN 0.919 nan 8.300 nan 0.000 0.517 159 G N 2.528 111.118 108.800 -0.349 0.000 2.642 159 G HA2 -0.268 3.694 3.960 0.003 0.000 0.231 159 G HA3 -0.268 3.694 3.960 0.003 0.000 0.231 159 G C -1.424 173.331 174.900 -0.243 0.000 1.338 159 G CA -0.596 44.230 45.100 -0.458 0.000 0.883 159 G HN 0.430 nan 8.290 nan 0.000 0.570 160 Y N 1.289 121.554 120.300 -0.059 0.000 2.310 160 Y HA 0.461 5.012 4.550 0.002 0.000 0.326 160 Y C 1.432 177.338 175.900 0.010 0.000 1.151 160 Y CA -0.257 57.834 58.100 -0.015 0.000 1.195 160 Y CB 0.858 39.307 38.460 -0.019 0.000 1.210 160 Y HN 0.796 nan 8.280 nan 0.000 0.483 161 N N 0.967 119.793 118.700 0.211 0.000 2.735 161 N HA -0.288 4.454 4.740 0.003 0.000 0.248 161 N C -1.178 174.408 175.510 0.126 0.000 1.083 161 N CA 0.532 53.664 53.050 0.137 0.000 0.703 161 N CB -0.853 37.701 38.487 0.112 0.000 1.005 161 N HN 0.545 nan 8.380 nan 0.000 0.550 162 N N -0.049 118.732 118.700 0.135 0.000 2.598 162 N HA 0.627 5.368 4.740 0.003 0.000 0.263 162 N C -1.809 173.800 175.510 0.165 0.000 1.254 162 N CA -0.478 52.661 53.050 0.148 0.000 0.863 162 N CB 1.379 39.969 38.487 0.171 0.000 1.586 162 N HN 0.105 nan 8.380 nan 0.000 0.491 163 L N 0.891 122.197 121.223 0.138 0.000 2.388 163 L HA 0.739 5.080 4.340 0.003 0.000 0.264 163 L C -0.682 176.204 176.870 0.026 0.000 0.998 163 L CA -1.186 53.711 54.840 0.096 0.000 0.817 163 L CB 2.194 44.281 42.059 0.047 0.000 1.338 163 L HN 0.304 nan 8.230 nan 0.000 0.414 164 V N 2.337 122.217 119.914 -0.056 0.000 2.914 164 V HA 0.588 4.709 4.120 0.003 0.000 0.314 164 V C -0.932 175.040 176.094 -0.203 0.000 1.084 164 V CA -0.495 61.675 62.300 -0.217 0.000 0.963 164 V CB 2.639 34.139 31.823 -0.537 0.000 1.025 164 V HN 0.405 nan 8.190 nan 0.000 0.432 165 V N 4.777 124.545 119.914 -0.243 0.000 2.333 165 V HA 0.378 4.499 4.120 0.003 0.000 0.274 165 V C -0.341 175.506 176.094 -0.410 0.000 1.028 165 V CA -0.454 61.623 62.300 -0.372 0.000 0.851 165 V CB 1.337 32.825 31.823 -0.557 0.000 1.000 165 V HN 0.915 nan 8.190 nan 0.000 0.456 166 D N 4.094 124.301 120.400 -0.321 0.000 2.441 166 D HA 0.224 4.866 4.640 0.003 0.000 0.221 166 D C 0.701 176.879 176.300 -0.202 0.000 1.156 166 D CA -0.369 53.517 54.000 -0.190 0.000 0.896 166 D CB 0.519 41.239 40.800 -0.133 0.000 1.028 166 D HN 0.390 nan 8.370 nan 0.000 0.509 167 F N 1.952 121.853 119.950 -0.082 0.000 2.583 167 F HA -0.007 4.521 4.527 0.003 0.000 0.297 167 F C 2.234 177.994 175.800 -0.067 0.000 1.131 167 F CA 0.497 58.444 58.000 -0.089 0.000 1.467 167 F CB -0.006 38.922 39.000 -0.119 0.000 1.097 167 F HN 0.299 nan 8.300 nan 0.000 0.586 168 R N -0.344 120.208 120.500 0.086 0.000 2.189 168 R HA -0.126 4.216 4.340 0.003 0.000 0.223 168 R C 2.466 178.788 176.300 0.036 0.000 1.092 168 R CA 1.270 57.409 56.100 0.065 0.000 0.989 168 R CB -0.495 29.851 30.300 0.076 0.000 0.876 168 R HN 0.347 nan 8.270 nan 0.000 0.457 169 S N 0.475 116.170 115.700 -0.008 0.000 2.423 169 S HA -0.099 4.373 4.470 0.003 0.000 0.231 169 S C 1.838 176.423 174.600 -0.026 0.000 1.014 169 S CA 0.661 58.841 58.200 -0.034 0.000 0.965 169 S CB -0.115 63.030 63.200 -0.092 0.000 0.785 169 S HN 0.056 nan 8.310 nan 0.000 0.495 170 L N 2.814 124.031 121.223 -0.009 0.000 1.955 170 L HA 0.048 4.390 4.340 0.003 0.000 0.213 170 L C -0.393 176.441 176.870 -0.059 0.000 1.072 170 L CA 1.896 56.727 54.840 -0.014 0.000 0.755 170 L CB -1.644 40.427 42.059 0.020 0.000 0.888 170 L HN 0.272 nan 8.230 nan 0.000 0.432 171 P HA -0.128 nan 4.420 nan 0.000 0.223 171 P C 2.024 179.241 177.300 -0.139 0.000 1.151 171 P CA 1.471 64.516 63.100 -0.091 0.000 0.787 171 P CB 0.140 31.807 31.700 -0.055 0.000 0.788 172 I N -0.714 119.794 120.570 -0.104 0.000 2.233 172 I HA -0.142 4.029 4.170 0.003 0.000 0.243 172 I C 2.661 178.546 176.117 -0.387 0.000 1.093 172 I CA 1.380 62.594 61.300 -0.143 0.000 1.380 172 I CB -0.494 37.544 38.000 0.063 0.000 1.067 172 I HN -0.167 nan 8.210 nan 0.000 0.413 173 M N 0.043 119.508 119.600 -0.225 0.000 2.476 173 M HA -0.121 4.361 4.480 0.003 0.000 0.262 173 M C 1.970 178.013 176.300 -0.429 0.000 1.079 173 M CA 0.960 56.124 55.300 -0.228 0.000 1.104 173 M CB -0.224 32.406 32.600 0.050 0.000 1.409 173 M HN -0.035 nan 8.290 nan 0.000 0.467 174 K N 0.984 121.185 120.400 -0.332 0.000 2.439 174 K HA -0.082 4.240 4.320 0.003 0.000 0.197 174 K C 1.597 177.993 176.600 -0.340 0.000 1.041 174 K CA 1.166 57.306 56.287 -0.246 0.000 0.970 174 K CB -0.062 32.343 32.500 -0.158 0.000 0.773 174 K HN 0.383 nan 8.250 nan 0.000 0.479 175 Q N -1.150 118.266 119.800 -0.640 0.000 2.224 175 Q HA -0.111 4.230 4.340 0.003 0.000 0.203 175 Q C 0.418 176.223 176.000 -0.325 0.000 0.970 175 Q CA 1.605 57.067 55.803 -0.569 0.000 0.865 175 Q CB -0.011 28.211 28.738 -0.859 0.000 0.922 175 Q HN 0.619 nan 8.270 nan 0.000 0.445 176 W N -2.353 118.956 121.300 0.015 0.000 2.518 176 W HA 0.723 5.385 4.660 0.003 0.000 0.352 176 W C -0.244 176.268 176.519 -0.012 0.000 0.952 176 W CA -0.332 57.017 57.345 0.006 0.000 1.624 176 W CB 0.126 29.595 29.460 0.015 0.000 1.135 176 W HN -0.108 nan 8.180 nan 0.000 0.540 177 A N 0.535 123.433 122.820 0.130 0.000 2.567 177 A HA 0.557 4.878 4.320 0.003 0.000 0.291 177 A C -1.125 176.469 177.584 0.017 0.000 1.048 177 A CA -1.244 50.846 52.037 0.089 0.000 0.661 177 A CB 0.829 19.931 19.000 0.170 0.000 1.288 177 A HN 0.027 nan 8.150 nan 0.000 0.424 178 K N 0.421 120.811 120.400 -0.016 0.000 2.270 178 K HA 0.511 4.833 4.320 0.003 0.000 0.276 178 K C -0.762 175.914 176.600 0.127 0.000 1.023 178 K CA -0.209 56.104 56.287 0.043 0.000 0.955 178 K CB 1.221 33.743 32.500 0.037 0.000 0.975 178 K HN 0.397 nan 8.250 nan 0.000 0.471 179 V N 4.823 124.797 119.914 0.099 0.000 2.435 179 V HA 0.354 4.476 4.120 0.003 0.000 0.290 179 V C -0.097 176.046 176.094 0.081 0.000 1.030 179 V CA -0.860 61.491 62.300 0.085 0.000 0.881 179 V CB 1.347 33.192 31.823 0.037 0.000 0.983 179 V HN 0.588 nan 8.190 nan 0.000 0.445 180 I N 4.085 124.689 120.570 0.057 0.000 2.530 180 I HA 0.402 4.573 4.170 0.003 0.000 0.297 180 I C -0.905 175.248 176.117 0.059 0.000 1.011 180 I CA -0.792 60.513 61.300 0.009 0.000 1.107 180 I CB 1.882 39.835 38.000 -0.078 0.000 1.285 180 I HN 0.695 nan 8.210 nan 0.000 0.436 181 Y N 4.650 124.943 120.300 -0.012 0.000 2.328 181 Y HA 0.337 4.888 4.550 0.002 0.000 0.337 181 Y C -0.137 175.778 175.900 0.025 0.000 0.966 181 Y CA -0.856 57.247 58.100 0.005 0.000 1.136 181 Y CB 0.940 39.448 38.460 0.080 0.000 1.170 181 Y HN 0.489 nan 8.280 nan 0.000 0.470 182 D N 5.169 125.123 120.400 -0.744 0.000 2.393 182 D HA 0.243 4.885 4.640 0.003 0.000 0.232 182 D C 0.584 176.357 176.300 -0.878 0.000 1.192 182 D CA 0.370 54.020 54.000 -0.583 0.000 0.882 182 D CB 1.286 41.772 40.800 -0.525 0.000 1.038 182 D HN 0.816 nan 8.370 nan 0.000 0.499 183 A N 2.923 125.408 122.820 -0.558 0.000 2.066 183 A HA -0.091 4.230 4.320 0.003 0.000 0.218 183 A C 1.931 179.476 177.584 -0.064 0.000 1.157 183 A CA 1.602 53.494 52.037 -0.242 0.000 0.670 183 A CB -0.231 18.844 19.000 0.126 0.000 0.804 183 A HN 0.611 nan 8.150 nan 0.000 0.453 184 T N -3.336 111.157 114.554 -0.102 0.000 2.901 184 T HA -0.015 4.336 4.350 0.003 0.000 0.252 184 T C 1.671 176.395 174.700 0.040 0.000 1.035 184 T CA 1.286 63.360 62.100 -0.043 0.000 1.142 184 T CB -0.646 68.159 68.868 -0.105 0.000 0.869 184 T HN 0.668 nan 8.240 nan 0.000 0.442 185 H N 0.901 119.951 119.070 -0.033 0.000 2.502 185 H HA 0.242 4.799 4.556 0.002 0.000 0.283 185 H C 2.303 177.589 175.328 -0.071 0.000 1.015 185 H CA 0.455 56.467 56.048 -0.060 0.000 1.298 185 H CB 0.152 29.844 29.762 -0.118 0.000 1.411 185 H HN 0.296 nan 8.280 nan 0.000 0.556 186 S N 0.608 116.312 115.700 0.007 0.000 2.447 186 S HA -0.093 4.379 4.470 0.003 0.000 0.233 186 S C 1.888 176.526 174.600 0.063 0.000 1.006 186 S CA 1.135 59.331 58.200 -0.007 0.000 0.957 186 S CB 0.036 63.211 63.200 -0.042 0.000 0.773 186 S HN 0.394 nan 8.310 nan 0.000 0.507 187 V N -0.440 119.539 119.914 0.108 0.000 3.376 187 V HA 0.321 4.442 4.120 0.003 0.000 0.313 187 V C 0.264 176.442 176.094 0.139 0.000 1.393 187 V CA -0.490 61.901 62.300 0.152 0.000 1.125 187 V CB -0.624 31.333 31.823 0.223 0.000 1.037 187 V HN 0.303 nan 8.190 nan 0.000 0.440 188 Q N 1.401 121.268 119.800 0.111 0.000 2.293 188 Q HA 0.509 4.850 4.340 0.003 0.000 0.251 188 Q C -0.956 175.094 176.000 0.082 0.000 0.930 188 Q CA -0.546 55.313 55.803 0.094 0.000 0.893 188 Q CB 1.472 30.251 28.738 0.069 0.000 1.215 188 Q HN 0.645 nan 8.270 nan 0.000 0.425 189 L N 6.314 127.586 121.223 0.081 0.000 2.297 189 L HA 0.388 4.729 4.340 0.003 0.000 0.277 189 L C -2.174 174.739 176.870 0.072 0.000 1.040 189 L CA -2.306 52.585 54.840 0.085 0.000 0.867 189 L CB 1.166 43.279 42.059 0.091 0.000 1.244 189 L HN 0.539 nan 8.230 nan 0.000 0.433 190 P HA -0.065 nan 4.420 nan 0.000 0.258 190 P C 0.984 178.327 177.300 0.071 0.000 1.172 190 P CA 0.692 63.840 63.100 0.081 0.000 0.762 190 P CB 0.569 32.337 31.700 0.112 0.000 0.764 191 G N 3.622 112.456 108.800 0.056 0.000 2.337 191 G HA2 -0.319 3.643 3.960 0.003 0.000 0.290 191 G HA3 -0.319 3.643 3.960 0.003 0.000 0.290 191 G C 1.307 176.231 174.900 0.039 0.000 1.003 191 G CA 0.392 45.516 45.100 0.040 0.000 0.825 191 G HN 0.723 nan 8.290 nan 0.000 0.509 192 G N -0.615 108.214 108.800 0.049 0.000 2.501 192 G HA2 0.081 4.042 3.960 0.003 0.000 0.220 192 G HA3 0.081 4.042 3.960 0.003 0.000 0.220 192 G C 1.265 176.189 174.900 0.040 0.000 1.114 192 G CA 1.013 46.143 45.100 0.051 0.000 0.757 192 G HN 0.739 nan 8.290 nan 0.000 0.559 193 L N -0.233 121.010 121.223 0.033 0.000 3.066 193 L HA 0.360 4.702 4.340 0.003 0.000 0.265 193 L C 1.891 178.774 176.870 0.022 0.000 1.232 193 L CA 0.118 54.974 54.840 0.028 0.000 1.031 193 L CB 0.288 42.364 42.059 0.028 0.000 1.379 193 L HN 0.300 nan 8.230 nan 0.000 0.563 194 G N 2.002 110.813 108.800 0.018 0.000 5.266 194 G HA2 -0.490 3.472 3.960 0.003 0.000 0.262 194 G HA3 -0.490 3.472 3.960 0.003 0.000 0.262 194 G C 0.671 175.578 174.900 0.012 0.000 1.359 194 G CA 0.957 46.063 45.100 0.010 0.000 0.955 194 G HN 0.573 nan 8.290 nan 0.000 0.754 195 D N 1.353 121.766 120.400 0.021 0.000 2.194 195 D HA 0.205 4.847 4.640 0.003 0.000 0.204 195 D C 1.196 177.512 176.300 0.027 0.000 0.964 195 D CA 1.717 55.733 54.000 0.027 0.000 0.846 195 D CB -0.044 40.783 40.800 0.045 0.000 0.962 195 D HN 0.940 nan 8.370 nan 0.000 0.490 196 K N -1.207 119.210 120.400 0.028 0.000 2.466 196 K HA 0.621 4.942 4.320 0.003 0.000 0.260 196 K C -0.964 175.653 176.600 0.030 0.000 1.011 196 K CA -0.935 55.370 56.287 0.029 0.000 0.871 196 K CB 1.814 34.334 32.500 0.033 0.000 1.404 196 K HN -0.188 nan 8.250 nan 0.000 0.450 197 S N -0.355 115.363 115.700 0.029 0.000 2.617 197 S HA 0.527 4.998 4.470 0.003 0.000 0.269 197 S C 0.115 174.736 174.600 0.036 0.000 1.292 197 S CA -0.288 57.932 58.200 0.033 0.000 1.010 197 S CB 1.259 64.473 63.200 0.024 0.000 0.944 197 S HN 0.717 nan 8.310 nan 0.000 0.536 198 G N -0.658 108.170 108.800 0.046 0.000 2.938 198 G HA2 0.818 4.780 3.960 0.003 0.000 0.258 198 G HA3 0.818 4.780 3.960 0.003 0.000 0.258 198 G C -0.369 174.570 174.900 0.064 0.000 1.356 198 G CA -0.496 44.635 45.100 0.051 0.000 1.052 198 G HN 1.006 nan 8.290 nan 0.000 0.550 199 G N -1.760 107.084 108.800 0.073 0.000 2.466 199 G HA2 0.479 4.440 3.960 0.003 0.000 0.291 199 G HA3 0.479 4.440 3.960 0.003 0.000 0.291 199 G C -1.260 173.700 174.900 0.099 0.000 1.460 199 G CA -0.827 44.330 45.100 0.094 0.000 0.791 199 G HN 0.542 nan 8.290 nan 0.000 0.505 200 M N 1.476 121.159 119.600 0.139 0.000 1.998 200 M HA 0.311 4.792 4.480 0.003 0.000 0.289 200 M C 1.290 177.630 176.300 0.068 0.000 0.886 200 M CA -0.578 54.793 55.300 0.118 0.000 0.853 200 M CB 1.918 34.688 32.600 0.282 0.000 1.462 200 M HN 0.588 nan 8.290 nan 0.000 0.375 201 R N 1.170 121.679 120.500 0.015 0.000 2.170 201 R HA -0.170 4.172 4.340 0.003 0.000 0.242 201 R C 1.912 178.188 176.300 -0.039 0.000 1.145 201 R CA 1.695 57.802 56.100 0.011 0.000 0.984 201 R CB -0.084 30.215 30.300 -0.001 0.000 0.869 201 R HN 0.670 nan 8.270 nan 0.000 0.455 202 E N 0.150 120.230 120.200 -0.200 0.000 2.333 202 E HA -0.194 4.157 4.350 0.003 0.000 0.198 202 E C 0.780 177.177 176.600 -0.339 0.000 1.007 202 E CA 1.198 57.398 56.400 -0.333 0.000 0.845 202 E CB -0.115 29.247 29.700 -0.563 0.000 0.766 202 E HN 0.364 nan 8.360 nan 0.000 0.507 203 F N 0.517 120.526 119.950 0.099 0.000 2.721 203 F HA 0.343 4.872 4.527 0.003 0.000 0.301 203 F C 2.024 177.914 175.800 0.150 0.000 1.096 203 F CA -0.727 57.338 58.000 0.108 0.000 1.308 203 F CB -0.099 38.958 39.000 0.095 0.000 1.086 203 F HN -0.107 nan 8.300 nan 0.000 0.587 204 I N -0.648 120.096 120.570 0.289 0.000 2.127 204 I HA -0.345 3.826 4.170 0.003 0.000 0.241 204 I C 2.496 178.825 176.117 0.354 0.000 1.075 204 I CA 1.576 63.044 61.300 0.279 0.000 1.334 204 I CB -0.468 37.644 38.000 0.187 0.000 1.040 204 I HN 0.077 nan 8.210 nan 0.000 0.405 205 F N 3.012 123.038 119.950 0.126 0.000 2.113 205 F HA -0.047 4.482 4.527 0.002 0.000 0.297 205 F C -0.459 175.405 175.800 0.107 0.000 1.103 205 F CA 0.811 58.872 58.000 0.102 0.000 1.248 205 F CB -2.077 36.959 39.000 0.061 0.000 0.999 205 F HN -0.007 nan 8.300 nan 0.000 0.475 206 P HA -0.194 nan 4.420 nan 0.000 0.216 206 P C 2.156 179.449 177.300 -0.012 0.000 1.150 206 P CA 1.729 64.782 63.100 -0.078 0.000 0.837 206 P CB -0.219 31.514 31.700 0.055 0.000 0.786 207 L N -1.360 119.954 121.223 0.151 0.000 2.313 207 L HA -0.030 4.312 4.340 0.003 0.000 0.214 207 L C 2.738 179.689 176.870 0.135 0.000 1.119 207 L CA 0.693 55.649 54.840 0.194 0.000 0.809 207 L CB -0.576 41.711 42.059 0.380 0.000 0.933 207 L HN -0.125 nan 8.230 nan 0.000 0.449 208 I N -0.299 120.415 120.570 0.240 0.000 2.252 208 I HA -0.267 3.904 4.170 0.003 0.000 0.245 208 I C 2.721 178.878 176.117 0.066 0.000 1.102 208 I CA 1.180 62.644 61.300 0.272 0.000 1.385 208 I CB -0.223 38.014 38.000 0.396 0.000 1.064 208 I HN 0.216 nan 8.210 nan 0.000 0.414 209 R N 0.713 121.196 120.500 -0.029 0.000 2.091 209 R HA -0.175 4.166 4.340 0.003 0.000 0.238 209 R C 2.436 178.617 176.300 -0.198 0.000 1.136 209 R CA 1.614 57.633 56.100 -0.136 0.000 0.959 209 R CB -0.493 29.641 30.300 -0.276 0.000 0.856 209 R HN 0.373 nan 8.270 nan 0.000 0.437 210 A N 1.245 123.884 122.820 -0.301 0.000 1.902 210 A HA -0.117 4.204 4.320 0.003 0.000 0.217 210 A C 2.392 179.635 177.584 -0.570 0.000 1.181 210 A CA 1.621 53.326 52.037 -0.553 0.000 0.623 210 A CB -0.688 17.752 19.000 -0.932 0.000 0.818 210 A HN 0.405 nan 8.150 nan 0.000 0.443 211 A N 0.035 122.612 122.820 -0.406 0.000 1.859 211 A HA -0.131 4.191 4.320 0.003 0.000 0.217 211 A C 2.357 179.877 177.584 -0.108 0.000 1.198 211 A CA 2.903 54.803 52.037 -0.228 0.000 0.629 211 A CB -1.409 17.352 19.000 -0.398 0.000 0.830 211 A HN 1.213 nan 8.150 nan 0.000 0.446 212 V N -2.831 117.051 119.914 -0.053 0.000 2.667 212 V HA 0.125 4.247 4.120 0.003 0.000 0.252 212 V C 2.471 178.583 176.094 0.029 0.000 1.065 212 V CA 1.584 63.881 62.300 -0.006 0.000 1.083 212 V CB -1.298 30.495 31.823 -0.049 0.000 0.692 212 V HN 0.551 nan 8.190 nan 0.000 0.468 213 A N 0.436 123.233 122.820 -0.037 0.000 1.930 213 A HA -0.026 4.295 4.320 0.003 0.000 0.217 213 A C 2.352 179.965 177.584 0.047 0.000 1.175 213 A CA 2.005 54.052 52.037 0.017 0.000 0.627 213 A CB -0.703 18.241 19.000 -0.092 0.000 0.815 213 A HN 0.422 nan 8.150 nan 0.000 0.443 214 V N -0.876 118.974 119.914 -0.106 0.000 2.283 214 V HA 0.252 4.373 4.120 0.003 0.000 0.243 214 V C 1.340 177.276 176.094 -0.262 0.000 1.039 214 V CA 1.566 63.789 62.300 -0.128 0.000 1.016 214 V CB -1.043 30.694 31.823 -0.143 0.000 0.650 214 V HN 1.239 nan 8.190 nan 0.000 0.449 215 G N -0.416 108.150 108.800 -0.390 0.000 3.160 215 G HA2 0.133 4.095 3.960 0.003 0.000 0.573 215 G HA3 0.133 4.095 3.960 0.003 0.000 0.573 215 G C -0.810 173.874 174.900 -0.360 0.000 1.286 215 G CA -0.630 43.950 45.100 -0.868 0.000 1.151 215 G HN 0.984 nan 8.290 nan 0.000 0.555 216 C N 0.438 119.654 119.300 -0.141 0.000 3.241 216 C HA 0.836 5.297 4.460 0.003 0.000 0.312 216 C C 0.613 175.720 174.990 0.194 0.000 1.350 216 C CA -0.722 58.326 59.018 0.050 0.000 1.415 216 C CB 2.001 29.829 27.740 0.146 0.000 1.770 216 C HN 0.634 nan 8.230 nan 0.000 0.466 217 D N 0.473 120.946 120.400 0.122 0.000 2.349 217 D HA 0.370 5.012 4.640 0.003 0.000 0.215 217 D C 0.851 177.013 176.300 -0.230 0.000 1.016 217 D CA 1.460 55.520 54.000 0.101 0.000 0.870 217 D CB 0.718 41.573 40.800 0.092 0.000 0.917 217 D HN 1.091 nan 8.370 nan 0.000 0.524 218 G N -0.021 108.533 108.800 -0.411 0.000 2.328 218 G HA2 0.385 4.347 3.960 0.003 0.000 0.295 218 G HA3 0.385 4.347 3.960 0.003 0.000 0.295 218 G C -1.465 173.188 174.900 -0.413 0.000 1.413 218 G CA -0.404 44.011 45.100 -1.143 0.000 0.817 218 G HN 0.064 nan 8.290 nan 0.000 0.546 219 V N -2.120 117.584 119.914 -0.349 0.000 2.914 219 V HA 0.897 5.019 4.120 0.003 0.000 0.314 219 V C -1.078 175.003 176.094 -0.022 0.000 1.084 219 V CA -1.267 61.046 62.300 0.021 0.000 0.963 219 V CB 1.924 33.883 31.823 0.227 0.000 1.025 219 V HN 1.153 nan 8.190 nan 0.000 0.432 220 F N 4.558 124.404 119.950 -0.173 0.000 2.402 220 F HA 0.845 5.374 4.527 0.003 0.000 0.355 220 F C -0.336 175.337 175.800 -0.212 0.000 1.123 220 F CA -0.695 57.173 58.000 -0.220 0.000 1.021 220 F CB 1.549 40.390 39.000 -0.266 0.000 1.160 220 F HN 0.569 nan 8.300 nan 0.000 0.451 221 M N 5.830 125.186 119.600 -0.406 0.000 2.327 221 M HA 0.340 4.822 4.480 0.003 0.000 0.298 221 M C -1.094 174.957 176.300 -0.416 0.000 1.065 221 M CA -0.595 54.533 55.300 -0.287 0.000 0.916 221 M CB 2.419 34.934 32.600 -0.141 0.000 1.630 221 M HN 0.482 nan 8.290 nan 0.000 0.442 222 E N 1.685 121.705 120.200 -0.301 0.000 2.197 222 E HA 0.443 4.795 4.350 0.003 0.000 0.281 222 E C -0.641 175.882 176.600 -0.128 0.000 0.995 222 E CA -0.312 55.939 56.400 -0.249 0.000 0.808 222 E CB 2.306 31.914 29.700 -0.153 0.000 1.093 222 E HN 0.510 nan 8.360 nan 0.000 0.394 223 T N 1.721 116.207 114.554 -0.113 0.000 2.916 223 T HA 0.334 4.685 4.350 0.003 0.000 0.292 223 T C -1.546 173.181 174.700 0.046 0.000 1.064 223 T CA -0.537 61.540 62.100 -0.037 0.000 1.011 223 T CB 1.411 70.241 68.868 -0.063 0.000 1.152 223 T HN 0.481 nan 8.240 nan 0.000 0.510 224 H N 1.499 120.542 119.070 -0.045 0.000 3.112 224 H HA 0.286 4.844 4.556 0.002 0.000 0.347 224 H C -2.586 172.730 175.328 -0.019 0.000 1.188 224 H CA -1.176 54.857 56.048 -0.026 0.000 1.240 224 H CB 2.343 32.093 29.762 -0.021 0.000 1.920 224 H HN 0.331 nan 8.280 nan 0.000 0.535 225 P HA -0.104 nan 4.420 nan 0.000 0.216 225 P C -0.663 176.745 177.300 0.180 0.000 1.153 225 P CA 1.552 64.688 63.100 0.060 0.000 0.858 225 P CB 0.396 32.075 31.700 -0.035 0.000 0.789 226 E N -2.511 117.938 120.200 0.415 0.000 2.914 226 E HA 0.158 4.509 4.350 0.003 0.000 0.246 226 E C -2.243 174.342 176.600 -0.026 0.000 1.146 226 E CA -1.702 54.798 56.400 0.166 0.000 0.803 226 E CB 1.138 30.904 29.700 0.109 0.000 1.409 226 E HN 0.042 nan 8.360 nan 0.000 0.392 227 P HA -0.348 nan 4.420 nan 0.000 0.219 227 P C 1.289 178.452 177.300 -0.229 0.000 1.158 227 P CA 1.739 64.725 63.100 -0.189 0.000 0.895 227 P CB 0.155 31.820 31.700 -0.059 0.000 0.792 228 E N 0.463 120.587 120.200 -0.128 0.000 2.147 228 E HA -0.253 4.099 4.350 0.003 0.000 0.199 228 E C 1.183 177.707 176.600 -0.128 0.000 1.005 228 E CA 1.439 57.780 56.400 -0.097 0.000 0.810 228 E CB -0.883 28.785 29.700 -0.053 0.000 0.736 228 E HN 0.316 nan 8.360 nan 0.000 0.460 229 K N 0.659 120.952 120.400 -0.179 0.000 2.417 229 K HA 0.303 4.624 4.320 0.003 0.000 0.196 229 K C 0.203 176.650 176.600 -0.254 0.000 1.023 229 K CA 0.110 56.301 56.287 -0.159 0.000 1.122 229 K CB 0.741 33.202 32.500 -0.065 0.000 0.850 229 K HN 0.151 nan 8.250 nan 0.000 0.521 230 A N 1.243 123.809 122.820 -0.424 0.000 2.511 230 A HA 0.052 4.373 4.320 0.003 0.000 0.242 230 A C 1.001 178.481 177.584 -0.172 0.000 1.069 230 A CA -0.078 51.731 52.037 -0.380 0.000 0.763 230 A CB 0.032 18.823 19.000 -0.349 0.000 1.001 230 A HN 0.331 nan 8.150 nan 0.000 0.498 231 L N 1.750 122.876 121.223 -0.162 0.000 2.622 231 L HA 0.045 4.386 4.340 0.003 0.000 0.233 231 L C 0.704 177.573 176.870 -0.000 0.000 1.156 231 L CA 0.980 55.709 54.840 -0.186 0.000 0.866 231 L CB -0.990 40.680 42.059 -0.649 0.000 0.980 231 L HN 0.876 nan 8.230 nan 0.000 0.448 232 S N -3.253 112.460 115.700 0.021 0.000 2.580 232 S HA 0.194 4.665 4.470 0.003 0.000 0.281 232 S C -0.443 174.186 174.600 0.049 0.000 1.129 232 S CA -0.929 57.311 58.200 0.066 0.000 0.862 232 S CB 1.421 64.701 63.200 0.133 0.000 1.090 232 S HN 0.188 nan 8.310 nan 0.000 0.451 233 D N 0.217 120.645 120.400 0.046 0.000 2.911 233 D HA -0.229 4.412 4.640 0.003 0.000 0.227 233 D C 1.365 177.684 176.300 0.032 0.000 1.164 233 D CA 1.149 55.185 54.000 0.060 0.000 0.782 233 D CB -1.378 39.498 40.800 0.125 0.000 1.094 233 D HN 0.964 nan 8.370 nan 0.000 0.425 234 A N -0.070 122.746 122.820 -0.006 0.000 1.917 234 A HA -0.134 4.188 4.320 0.003 0.000 0.219 234 A C -0.204 177.366 177.584 -0.023 0.000 1.182 234 A CA 1.621 53.628 52.037 -0.050 0.000 0.633 234 A CB -0.966 17.994 19.000 -0.066 0.000 0.819 234 A HN 0.291 nan 8.150 nan 0.000 0.448 235 P HA -0.010 nan 4.420 nan 0.000 0.242 235 P C 1.014 178.336 177.300 0.036 0.000 1.197 235 P CA 1.660 64.770 63.100 0.018 0.000 0.765 235 P CB 0.097 31.814 31.700 0.029 0.000 0.936 236 T N -5.520 109.063 114.554 0.048 0.000 2.959 236 T HA 0.400 4.751 4.350 0.003 0.000 0.254 236 T C 0.933 175.660 174.700 0.045 0.000 1.003 236 T CA -0.166 61.975 62.100 0.069 0.000 0.950 236 T CB -0.341 68.602 68.868 0.125 0.000 1.090 236 T HN -0.022 nan 8.240 nan 0.000 0.503 237 A N 2.049 124.885 122.820 0.027 0.000 2.511 237 A HA 0.579 4.900 4.320 0.003 0.000 0.242 237 A C -0.032 177.558 177.584 0.009 0.000 1.069 237 A CA -0.446 51.600 52.037 0.016 0.000 0.763 237 A CB -0.165 18.844 19.000 0.016 0.000 1.001 237 A HN 0.531 nan 8.150 nan 0.000 0.498 238 L N 4.403 125.626 121.223 0.001 0.000 2.326 238 L HA 0.499 4.841 4.340 0.003 0.000 0.278 238 L C -2.286 174.586 176.870 0.003 0.000 1.092 238 L CA -1.831 53.005 54.840 -0.006 0.000 0.810 238 L CB 1.054 43.099 42.059 -0.025 0.000 1.153 238 L HN 0.363 nan 8.230 nan 0.000 0.439 239 P HA -0.008 nan 4.420 nan 0.000 0.266 239 P C 0.512 177.811 177.300 -0.002 0.000 1.215 239 P CA -0.093 63.013 63.100 0.009 0.000 0.763 239 P CB 0.584 32.282 31.700 -0.003 0.000 0.806 240 L N 4.918 126.146 121.223 0.008 0.000 2.103 240 L HA -0.282 4.060 4.340 0.003 0.000 0.215 240 L C 1.944 178.804 176.870 -0.017 0.000 1.080 240 L CA 2.580 57.413 54.840 -0.012 0.000 0.764 240 L CB -1.187 40.860 42.059 -0.020 0.000 0.890 240 L HN 0.374 nan 8.230 nan 0.000 0.435 241 S N -2.385 113.307 115.700 -0.014 0.000 2.555 241 S HA -0.124 4.347 4.470 0.003 0.000 0.230 241 S C 1.699 176.285 174.600 -0.023 0.000 0.978 241 S CA 0.706 58.896 58.200 -0.016 0.000 0.934 241 S CB -0.342 62.850 63.200 -0.012 0.000 0.766 241 S HN 0.697 nan 8.310 nan 0.000 0.533 242 Q N -0.262 119.516 119.800 -0.036 0.000 2.408 242 Q HA 0.280 4.622 4.340 0.003 0.000 0.205 242 Q C 1.696 177.650 176.000 -0.077 0.000 0.919 242 Q CA -0.001 55.760 55.803 -0.069 0.000 0.932 242 Q CB -0.129 28.553 28.738 -0.093 0.000 1.058 242 Q HN 0.438 nan 8.270 nan 0.000 0.517 243 L N 1.674 122.873 121.223 -0.040 0.000 2.081 243 L HA -0.235 4.106 4.340 0.003 0.000 0.212 243 L C 2.082 178.968 176.870 0.026 0.000 1.080 243 L CA 1.901 56.732 54.840 -0.015 0.000 0.754 243 L CB -0.351 41.713 42.059 0.007 0.000 0.893 243 L HN 0.228 nan 8.230 nan 0.000 0.433 244 E N -1.038 119.198 120.200 0.061 0.000 2.047 244 E HA -0.170 4.182 4.350 0.003 0.000 0.191 244 E C 2.076 178.737 176.600 0.103 0.000 0.987 244 E CA 1.014 57.513 56.400 0.166 0.000 0.799 244 E CB -0.418 29.378 29.700 0.160 0.000 0.752 244 E HN 0.594 nan 8.360 nan 0.000 0.449 245 G N 1.417 110.225 108.800 0.012 0.000 2.450 245 G HA2 -0.209 3.752 3.960 0.003 0.000 0.220 245 G HA3 -0.209 3.752 3.960 0.003 0.000 0.220 245 G C 1.506 176.330 174.900 -0.126 0.000 1.130 245 G CA 0.617 45.694 45.100 -0.038 0.000 0.760 245 G HN 0.196 nan 8.290 nan 0.000 0.557 246 I N 0.935 121.385 120.570 -0.202 0.000 2.233 246 I HA -0.010 4.161 4.170 0.003 0.000 0.243 246 I C 2.807 178.869 176.117 -0.092 0.000 1.093 246 I CA 0.519 61.670 61.300 -0.248 0.000 1.380 246 I CB -1.065 36.791 38.000 -0.239 0.000 1.067 246 I HN 0.172 nan 8.210 nan 0.000 0.413 247 I N 0.805 121.304 120.570 -0.117 0.000 2.163 247 I HA -0.311 3.861 4.170 0.003 0.000 0.243 247 I C 2.574 178.468 176.117 -0.372 0.000 1.085 247 I CA 1.556 62.705 61.300 -0.252 0.000 1.347 247 I CB -0.342 37.418 38.000 -0.400 0.000 1.044 247 I HN 0.202 nan 8.210 nan 0.000 0.408 248 E N 1.468 121.492 120.200 -0.294 0.000 2.110 248 E HA -0.198 4.154 4.350 0.003 0.000 0.193 248 E C 2.047 178.622 176.600 -0.042 0.000 0.988 248 E CA 1.620 57.942 56.400 -0.130 0.000 0.804 248 E CB -0.142 29.625 29.700 0.113 0.000 0.745 248 E HN 0.424 nan 8.360 nan 0.000 0.458 249 A N 1.217 124.045 122.820 0.014 0.000 1.877 249 A HA -0.131 4.191 4.320 0.003 0.000 0.216 249 A C 2.336 179.948 177.584 0.048 0.000 1.186 249 A CA 1.771 53.873 52.037 0.109 0.000 0.620 249 A CB -0.969 18.231 19.000 0.334 0.000 0.822 249 A HN 0.501 nan 8.150 nan 0.000 0.443 250 I N -2.358 118.217 120.570 0.009 0.000 2.546 250 I HA -0.114 4.057 4.170 0.003 0.000 0.255 250 I C 2.053 178.047 176.117 -0.204 0.000 1.163 250 I CA 0.955 62.207 61.300 -0.080 0.000 1.457 250 I CB -0.555 37.403 38.000 -0.072 0.000 1.092 250 I HN 0.183 nan 8.210 nan 0.000 0.434 251 L N 1.070 122.172 121.223 -0.200 0.000 2.109 251 L HA -0.104 4.238 4.340 0.003 0.000 0.207 251 L C 2.643 179.440 176.870 -0.122 0.000 1.086 251 L CA 1.416 56.135 54.840 -0.202 0.000 0.760 251 L CB -0.532 41.430 42.059 -0.162 0.000 0.910 251 L HN 0.262 nan 8.230 nan 0.000 0.437 252 E N 0.350 120.507 120.200 -0.071 0.000 2.072 252 E HA -0.182 4.170 4.350 0.003 0.000 0.191 252 E C 2.290 178.859 176.600 -0.052 0.000 0.985 252 E CA 1.106 57.483 56.400 -0.039 0.000 0.801 252 E CB 0.000 29.697 29.700 -0.005 0.000 0.750 252 E HN 0.464 nan 8.360 nan 0.000 0.452 253 I N 0.631 121.166 120.570 -0.057 0.000 2.252 253 I HA -0.232 3.940 4.170 0.003 0.000 0.245 253 I C 2.707 178.782 176.117 -0.070 0.000 1.102 253 I CA 0.857 62.124 61.300 -0.055 0.000 1.385 253 I CB -0.199 37.769 38.000 -0.053 0.000 1.064 253 I HN 0.018 nan 8.210 nan 0.000 0.414 254 R N 1.109 121.539 120.500 -0.116 0.000 2.081 254 R HA -0.243 4.099 4.340 0.003 0.000 0.235 254 R C 2.231 178.437 176.300 -0.156 0.000 1.131 254 R CA 1.747 57.770 56.100 -0.127 0.000 0.960 254 R CB -0.116 30.023 30.300 -0.268 0.000 0.856 254 R HN 0.161 nan 8.270 nan 0.000 0.436 255 E N 0.014 120.133 120.200 -0.135 0.000 2.085 255 E HA -0.141 4.211 4.350 0.003 0.000 0.194 255 E C 1.715 178.228 176.600 -0.146 0.000 0.994 255 E CA 1.754 58.078 56.400 -0.127 0.000 0.801 255 E CB -0.062 29.588 29.700 -0.082 0.000 0.743 255 E HN 0.242 nan 8.360 nan 0.000 0.453 256 V N 0.252 120.102 119.914 -0.108 0.000 2.446 256 V HA -0.024 4.097 4.120 0.003 0.000 0.244 256 V C 2.303 178.348 176.094 -0.083 0.000 1.039 256 V CA 1.443 63.697 62.300 -0.078 0.000 1.045 256 V CB -0.709 31.108 31.823 -0.010 0.000 0.681 256 V HN 0.400 nan 8.190 nan 0.000 0.459 257 A N 1.013 123.789 122.820 -0.073 0.000 2.015 257 A HA -0.158 4.163 4.320 0.003 0.000 0.219 257 A C 2.453 179.753 177.584 -0.472 0.000 1.163 257 A CA 1.811 53.833 52.037 -0.025 0.000 0.646 257 A CB -0.657 18.403 19.000 0.100 0.000 0.806 257 A HN 0.668 nan 8.150 nan 0.000 0.448 258 S N 0.270 115.465 115.700 -0.842 0.000 2.469 258 S HA -0.158 4.314 4.470 0.003 0.000 0.238 258 S C 1.504 175.627 174.600 -0.794 0.000 0.998 258 S CA 1.388 58.756 58.200 -1.387 0.000 0.957 258 S CB -0.398 62.340 63.200 -0.770 0.000 0.764 258 S HN 0.643 nan 8.310 nan 0.000 0.514 259 K N -0.099 119.897 120.400 -0.674 0.000 2.515 259 K HA 0.022 4.343 4.320 0.003 0.000 0.196 259 K C 0.416 176.506 176.600 -0.850 0.000 1.038 259 K CA 0.961 56.792 56.287 -0.761 0.000 0.967 259 K CB -0.172 31.730 32.500 -0.997 0.000 0.780 259 K HN 0.589 nan 8.250 nan 0.000 0.483 260 Y N -1.770 118.419 120.300 -0.185 0.000 2.471 260 Y HA 0.158 4.709 4.550 0.002 0.000 0.249 260 Y C -0.121 175.821 175.900 0.071 0.000 1.116 260 Y CA -1.128 56.941 58.100 -0.053 0.000 1.240 260 Y CB 0.108 38.548 38.460 -0.033 0.000 1.251 260 Y HN -0.143 nan 8.280 nan 0.000 0.527 261 Y N 2.566 122.902 120.300 0.059 0.000 2.717 261 Y HA 0.066 4.617 4.550 0.003 0.000 0.330 261 Y C 0.947 176.861 175.900 0.023 0.000 1.217 261 Y CA -0.768 57.353 58.100 0.034 0.000 1.506 261 Y CB -0.038 38.428 38.460 0.010 0.000 1.268 261 Y HN 0.133 nan 8.280 nan 0.000 0.561 262 E N 0.583 120.887 120.200 0.174 0.000 2.416 262 E HA 0.206 4.558 4.350 0.003 0.000 0.254 262 E C -0.252 176.391 176.600 0.071 0.000 1.241 262 E CA -0.003 56.452 56.400 0.091 0.000 0.969 262 E CB 0.282 30.012 29.700 0.049 0.000 0.999 262 E HN 0.459 nan 8.360 nan 0.000 0.481 263 T N 1.191 115.769 114.554 0.040 0.000 2.794 263 T HA 0.520 4.871 4.350 0.003 0.000 0.280 263 T C 0.334 175.035 174.700 0.002 0.000 0.987 263 T CA -0.683 61.432 62.100 0.025 0.000 0.993 263 T CB 0.162 69.042 68.868 0.021 0.000 0.939 263 T HN 0.377 nan 8.240 nan 0.000 0.449 264 I N 0.000 120.564 120.570 -0.011 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 264 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494