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 3k17_1_A DATA FIRST_RESID 7 DATA SEQUENCE NKLQVKIPGK LYVAGEYAVV ESGHTAILTA VNRYITLTLE DSERNELWIP DATA SEQUENCE HYENPVSWPI GGELKPDGEH WTFTAEAINI ATTFLKSEGI ELTPVKXVIE DATA SEQUENCE TELIDQSGAK YGLGSSAAAT VAVINALXTK FYPEISXLKK FKLAALSHLV DATA SEQUENCE VQGNGSCGDI ASCXYGGWIA YTTFDQEWVK HRLAYKSLEW FXKEPWPXLQ DATA SEQUENCE IETLEEPVPT FSVGWTGTPV STGKLVSQIH AFKQEDSKNY QHFLTRNNEI DATA SEQUENCE XKQIIQAFHT KDEELLYSSI KENRRILQEL GTKAGVNIET SLLKELADSA DATA SEQUENCE ENXGGAGKSS GSGGGDCGIA FSKTKELAEK LVNEWEKLGI KHLPFHTGRV DATA SEQUENCE QITEG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.495 175.510 -0.025 0.000 1.280 7 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 7 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 8 K N 1.006 121.391 120.400 -0.025 0.000 2.123 8 K HA 0.521 4.840 4.320 -0.002 0.000 0.248 8 K C -0.474 176.111 176.600 -0.025 0.000 0.969 8 K CA -0.884 55.389 56.287 -0.024 0.000 0.882 8 K CB 1.996 34.482 32.500 -0.023 0.000 1.080 8 K HN 0.241 nan 8.250 nan 0.000 0.441 9 L N 1.891 123.101 121.223 -0.022 0.000 2.272 9 L HA 0.233 4.572 4.340 -0.002 0.000 0.289 9 L C -0.736 176.127 176.870 -0.011 0.000 1.032 9 L CA 0.157 54.984 54.840 -0.022 0.000 0.810 9 L CB 1.265 43.308 42.059 -0.026 0.000 1.205 9 L HN 0.554 nan 8.230 nan 0.000 0.422 10 Q N 4.217 124.007 119.800 -0.018 0.000 2.333 10 Q HA 0.587 4.926 4.340 -0.002 0.000 0.265 10 Q C -1.846 174.144 176.000 -0.016 0.000 0.989 10 Q CA -0.689 55.104 55.803 -0.017 0.000 0.842 10 Q CB 1.838 30.558 28.738 -0.031 0.000 1.262 10 Q HN 0.623 nan 8.270 nan 0.000 0.451 11 V N 4.719 124.633 119.914 0.001 0.000 2.448 11 V HA 0.421 4.540 4.120 -0.002 0.000 0.295 11 V C -0.738 175.363 176.094 0.012 0.000 1.025 11 V CA -0.693 61.612 62.300 0.008 0.000 0.859 11 V CB 1.778 33.621 31.823 0.033 0.000 0.988 11 V HN 0.693 nan 8.190 nan 0.000 0.431 12 K N 5.690 126.085 120.400 -0.008 0.000 2.394 12 K HA 0.615 4.934 4.320 -0.002 0.000 0.260 12 K C -1.288 175.401 176.600 0.148 0.000 0.967 12 K CA -0.670 55.622 56.287 0.009 0.000 0.855 12 K CB 1.933 34.294 32.500 -0.232 0.000 1.101 12 K HN 0.384 nan 8.250 nan 0.000 0.433 13 I N 5.344 126.052 120.570 0.231 0.000 2.354 13 I HA 0.300 4.469 4.170 -0.002 0.000 0.292 13 I C -2.078 174.163 176.117 0.207 0.000 0.989 13 I CA -3.114 58.305 61.300 0.199 0.000 1.188 13 I CB 1.029 39.082 38.000 0.088 0.000 1.342 13 I HN 0.387 nan 8.210 nan 0.000 0.457 14 P HA 0.184 nan 4.420 nan 0.000 0.277 14 P C 0.123 177.257 177.300 -0.277 0.000 1.240 14 P CA -0.075 62.766 63.100 -0.431 0.000 0.798 14 P CB 1.243 32.736 31.700 -0.345 0.000 0.979 15 G N 1.866 110.463 108.800 -0.338 0.000 2.621 15 G HA2 0.493 4.452 3.960 -0.002 0.000 0.271 15 G HA3 0.493 4.452 3.960 -0.002 0.000 0.271 15 G C -0.453 174.329 174.900 -0.197 0.000 1.236 15 G CA -0.436 44.539 45.100 -0.209 0.000 0.958 15 G HN 0.659 nan 8.290 nan 0.000 0.512 16 K N -1.753 118.548 120.400 -0.166 0.000 2.443 16 K HA 0.775 5.094 4.320 -0.002 0.000 0.251 16 K C -1.303 175.204 176.600 -0.156 0.000 0.972 16 K CA -0.853 55.316 56.287 -0.196 0.000 0.833 16 K CB 2.083 34.431 32.500 -0.252 0.000 1.317 16 K HN 0.315 nan 8.250 nan 0.000 0.441 17 L N 2.442 123.551 121.223 -0.190 0.000 2.476 17 L HA 0.407 4.746 4.340 -0.002 0.000 0.269 17 L C -1.260 175.533 176.870 -0.128 0.000 0.965 17 L CA -1.003 53.782 54.840 -0.092 0.000 0.845 17 L CB 1.540 43.587 42.059 -0.018 0.000 1.259 17 L HN 0.647 nan 8.230 nan 0.000 0.403 18 Y N 2.230 122.512 120.300 -0.031 0.000 2.497 18 Y HA 0.069 4.618 4.550 -0.002 0.000 0.334 18 Y C 0.990 176.926 175.900 0.061 0.000 1.199 18 Y CA 0.340 58.438 58.100 -0.003 0.000 1.425 18 Y CB 1.205 39.669 38.460 0.007 0.000 1.291 18 Y HN 0.304 nan 8.280 nan 0.000 0.562 19 V N 1.384 121.445 119.914 0.244 0.000 3.307 19 V HA 0.434 4.553 4.120 -0.002 0.000 0.244 19 V C 0.335 176.627 176.094 0.330 0.000 1.196 19 V CA 0.747 63.233 62.300 0.310 0.000 1.132 19 V CB 0.156 32.198 31.823 0.365 0.000 0.875 19 V HN 0.777 nan 8.190 nan 0.000 0.468 20 A N -1.525 121.469 122.820 0.290 0.000 2.605 20 A HA 0.602 4.921 4.320 -0.002 0.000 0.294 20 A C 0.566 178.277 177.584 0.213 0.000 1.062 20 A CA 0.323 52.504 52.037 0.241 0.000 0.682 20 A CB 0.841 19.974 19.000 0.221 0.000 1.278 20 A HN 1.231 nan 8.150 nan 0.000 0.410 21 G N 0.137 109.037 108.800 0.167 0.000 2.157 21 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.239 21 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.239 21 G C -0.048 174.924 174.900 0.119 0.000 0.982 21 G CA 0.576 45.755 45.100 0.130 0.000 0.650 21 G HN 1.051 nan 8.290 nan 0.000 0.527 22 E N -1.129 119.122 120.200 0.086 0.000 2.437 22 E HA 0.462 4.811 4.350 -0.002 0.000 0.263 22 E C 0.975 177.691 176.600 0.193 0.000 1.030 22 E CA 0.418 56.748 56.400 -0.117 0.000 0.934 22 E CB 0.209 29.790 29.700 -0.198 0.000 0.943 22 E HN 0.497 nan 8.360 nan 0.000 0.444 23 Y N -0.284 120.019 120.300 0.004 0.000 2.749 23 Y HA -0.421 4.128 4.550 -0.002 0.000 0.482 23 Y C 1.832 177.872 175.900 0.233 0.000 1.210 23 Y CA 1.563 59.756 58.100 0.155 0.000 2.729 23 Y CB -1.828 36.764 38.460 0.219 0.000 0.974 23 Y HN 0.581 nan 8.280 nan 0.000 0.548 24 A N 0.085 123.142 122.820 0.395 0.000 1.972 24 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 24 A C 2.088 179.668 177.584 -0.007 0.000 1.169 24 A CA 1.959 54.038 52.037 0.071 0.000 0.635 24 A CB -0.928 17.952 19.000 -0.200 0.000 0.810 24 A HN 0.681 nan 8.150 nan 0.000 0.446 25 V N 0.973 120.931 119.914 0.074 0.000 2.688 25 V HA -0.207 3.912 4.120 -0.002 0.000 0.256 25 V C 2.479 178.619 176.094 0.076 0.000 1.084 25 V CA 2.132 64.496 62.300 0.108 0.000 1.103 25 V CB -0.488 31.437 31.823 0.170 0.000 0.688 25 V HN 0.633 nan 8.190 nan 0.000 0.480 26 V N -1.618 118.325 119.914 0.048 0.000 2.759 26 V HA 0.015 4.134 4.120 -0.002 0.000 0.256 26 V C 1.116 177.215 176.094 0.007 0.000 1.080 26 V CA 0.761 63.087 62.300 0.042 0.000 1.101 26 V CB -0.771 31.100 31.823 0.079 0.000 0.698 26 V HN 0.500 nan 8.190 nan 0.000 0.477 27 E N 2.175 122.337 120.200 -0.064 0.000 2.360 27 E HA 0.304 4.653 4.350 -0.002 0.000 0.269 27 E C 0.380 176.979 176.600 -0.001 0.000 1.022 27 E CA 0.151 56.472 56.400 -0.132 0.000 0.887 27 E CB 1.179 30.530 29.700 -0.582 0.000 0.990 27 E HN 0.537 nan 8.360 nan 0.000 0.426 28 S N 1.000 116.730 115.700 0.051 0.000 2.558 28 S HA 0.222 4.691 4.470 -0.002 0.000 0.291 28 S C 1.382 176.076 174.600 0.156 0.000 1.306 28 S CA 0.581 58.818 58.200 0.062 0.000 1.056 28 S CB 0.427 63.669 63.200 0.070 0.000 0.836 28 S HN 0.770 nan 8.310 nan 0.000 0.504 29 G N 1.441 110.270 108.800 0.048 0.000 2.196 29 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.268 29 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.268 29 G C -0.100 174.772 174.900 -0.046 0.000 0.975 29 G CA 0.645 45.741 45.100 -0.007 0.000 0.648 29 G HN 0.786 nan 8.290 nan 0.000 0.538 30 H N 0.417 119.437 119.070 -0.085 0.000 2.505 30 H HA 0.644 5.199 4.556 -0.001 0.000 0.351 30 H C 0.554 175.827 175.328 -0.092 0.000 1.151 30 H CA 0.859 56.861 56.048 -0.077 0.000 1.339 30 H CB 1.151 30.882 29.762 -0.051 0.000 1.483 30 H HN 0.154 nan 8.280 nan 0.000 0.558 31 T N 1.167 115.727 114.554 0.011 0.000 2.885 31 T HA 0.765 5.114 4.350 -0.002 0.000 0.285 31 T C -0.543 174.193 174.700 0.061 0.000 1.019 31 T CA -0.728 61.363 62.100 -0.015 0.000 1.010 31 T CB 1.522 70.341 68.868 -0.081 0.000 1.022 31 T HN 0.715 nan 8.240 nan 0.000 0.466 32 A N 2.373 125.263 122.820 0.117 0.000 2.469 32 A HA 0.842 5.161 4.320 -0.002 0.000 0.299 32 A C -1.243 176.402 177.584 0.101 0.000 1.098 32 A CA -0.762 51.382 52.037 0.178 0.000 0.737 32 A CB 1.089 20.314 19.000 0.376 0.000 1.312 32 A HN 0.673 nan 8.150 nan 0.000 0.414 33 I N 1.091 121.712 120.570 0.085 0.000 2.412 33 I HA 0.599 4.768 4.170 -0.002 0.000 0.296 33 I C -0.740 175.366 176.117 -0.019 0.000 0.987 33 I CA -0.351 60.938 61.300 -0.018 0.000 1.180 33 I CB 0.959 38.946 38.000 -0.022 0.000 1.340 33 I HN 0.516 nan 8.210 nan 0.000 0.455 34 L N 3.941 125.081 121.223 -0.139 0.000 2.415 34 L HA 0.605 4.944 4.340 -0.002 0.000 0.256 34 L C -0.097 176.534 176.870 -0.399 0.000 1.010 34 L CA -0.332 54.336 54.840 -0.287 0.000 0.826 34 L CB 2.272 44.065 42.059 -0.443 0.000 1.405 34 L HN 0.544 nan 8.230 nan 0.000 0.410 35 T N 0.414 114.612 114.554 -0.594 0.000 2.893 35 T HA 0.855 5.204 4.350 -0.002 0.000 0.293 35 T C -0.749 173.658 174.700 -0.487 0.000 1.027 35 T CA -0.276 61.292 62.100 -0.886 0.000 0.988 35 T CB 1.437 69.173 68.868 -1.886 0.000 1.043 35 T HN 0.780 nan 8.240 nan 0.000 0.461 36 A N 2.790 125.390 122.820 -0.366 0.000 2.304 36 A HA 0.769 5.088 4.320 -0.002 0.000 0.271 36 A C 0.333 177.808 177.584 -0.182 0.000 1.091 36 A CA -0.375 51.520 52.037 -0.236 0.000 0.812 36 A CB 0.319 19.216 19.000 -0.172 0.000 1.056 36 A HN 1.369 nan 8.150 nan 0.000 0.489 37 V N -0.266 119.522 119.914 -0.211 0.000 3.019 37 V HA 0.507 4.626 4.120 -0.002 0.000 0.317 37 V C 0.297 176.091 176.094 -0.500 0.000 1.094 37 V CA -0.750 61.423 62.300 -0.212 0.000 1.000 37 V CB 1.948 33.740 31.823 -0.051 0.000 1.060 37 V HN 0.907 nan 8.190 nan 0.000 0.443 38 N N 1.506 119.866 118.700 -0.568 0.000 2.683 38 N HA 0.102 4.841 4.740 -0.002 0.000 0.256 38 N C -0.053 175.207 175.510 -0.418 0.000 1.270 38 N CA -0.073 52.634 53.050 -0.572 0.000 0.954 38 N CB -0.493 37.373 38.487 -1.035 0.000 1.289 38 N HN 0.781 nan 8.380 nan 0.000 0.508 39 R N 0.414 120.539 120.500 -0.625 0.000 2.538 39 R HA 0.392 4.731 4.340 -0.002 0.000 0.292 39 R C -1.253 174.721 176.300 -0.544 0.000 1.008 39 R CA -0.564 55.335 56.100 -0.334 0.000 0.896 39 R CB 1.367 31.554 30.300 -0.188 0.000 1.187 39 R HN 0.129 nan 8.270 nan 0.000 0.440 40 Y N 1.509 121.783 120.300 -0.044 0.000 2.598 40 Y HA 0.541 5.090 4.550 -0.002 0.000 0.340 40 Y C 0.245 176.132 175.900 -0.022 0.000 1.038 40 Y CA -1.072 57.008 58.100 -0.034 0.000 1.100 40 Y CB 1.763 40.204 38.460 -0.031 0.000 1.281 40 Y HN 0.278 nan 8.280 nan 0.000 0.488 41 I N 1.311 121.973 120.570 0.153 0.000 2.392 41 I HA 0.343 4.512 4.170 -0.002 0.000 0.295 41 I C -0.735 175.452 176.117 0.116 0.000 0.985 41 I CA -0.287 61.070 61.300 0.094 0.000 1.221 41 I CB 1.572 39.607 38.000 0.058 0.000 1.366 41 I HN 0.621 nan 8.210 nan 0.000 0.467 42 T N 7.456 122.060 114.554 0.082 0.000 2.786 42 T HA 0.440 4.789 4.350 -0.002 0.000 0.283 42 T C -0.570 174.165 174.700 0.058 0.000 0.992 42 T CA -0.377 61.757 62.100 0.057 0.000 0.954 42 T CB 1.214 70.100 68.868 0.029 0.000 0.934 42 T HN 0.333 nan 8.240 nan 0.000 0.440 43 L N 3.666 124.925 121.223 0.060 0.000 2.298 43 L HA 0.550 4.890 4.340 -0.002 0.000 0.284 43 L C -0.497 176.406 176.870 0.056 0.000 1.013 43 L CA -0.343 54.543 54.840 0.077 0.000 0.824 43 L CB 1.101 43.219 42.059 0.099 0.000 1.221 43 L HN 0.572 nan 8.230 nan 0.000 0.418 44 T N 6.222 120.805 114.554 0.050 0.000 2.749 44 T HA 0.432 4.781 4.350 -0.002 0.000 0.287 44 T C -0.531 174.198 174.700 0.048 0.000 0.970 44 T CA -0.220 61.896 62.100 0.026 0.000 0.980 44 T CB 1.232 70.097 68.868 -0.006 0.000 0.924 44 T HN 0.481 nan 8.240 nan 0.000 0.456 45 L N 4.046 125.294 121.223 0.042 0.000 2.346 45 L HA 0.779 5.118 4.340 -0.002 0.000 0.274 45 L C -0.585 176.299 176.870 0.024 0.000 1.007 45 L CA -0.490 54.384 54.840 0.057 0.000 0.818 45 L CB 1.392 43.490 42.059 0.066 0.000 1.284 45 L HN 0.798 nan 8.230 nan 0.000 0.424 46 E N 2.229 122.449 120.200 0.033 0.000 2.430 46 E HA 0.322 4.671 4.350 -0.002 0.000 0.279 46 E C -1.821 174.792 176.600 0.020 0.000 1.003 46 E CA -1.017 55.389 56.400 0.010 0.000 0.801 46 E CB 1.464 31.166 29.700 0.005 0.000 1.313 46 E HN 0.422 nan 8.360 nan 0.000 0.459 47 D N 1.044 121.447 120.400 0.005 0.000 2.362 47 D HA 0.300 4.939 4.640 -0.002 0.000 0.242 47 D C -0.151 176.159 176.300 0.017 0.000 1.132 47 D CA 0.434 54.442 54.000 0.013 0.000 0.907 47 D CB 1.456 42.257 40.800 0.003 0.000 1.195 47 D HN 0.545 nan 8.370 nan 0.000 0.429 48 S N 0.207 115.916 115.700 0.015 0.000 2.688 48 S HA 0.279 4.748 4.470 -0.002 0.000 0.275 48 S C 0.529 175.124 174.600 -0.009 0.000 1.175 48 S CA -0.763 57.442 58.200 0.009 0.000 0.818 48 S CB 1.954 65.165 63.200 0.019 0.000 1.157 48 S HN 0.244 nan 8.310 nan 0.000 0.482 49 E N 0.490 120.682 120.200 -0.014 0.000 2.158 49 E HA 0.191 4.540 4.350 -0.002 0.000 0.191 49 E C 0.285 176.851 176.600 -0.057 0.000 0.982 49 E CA 0.823 57.208 56.400 -0.026 0.000 0.823 49 E CB 0.027 29.716 29.700 -0.017 0.000 0.766 49 E HN 0.476 nan 8.360 nan 0.000 0.468 50 R N 0.398 120.851 120.500 -0.078 0.000 2.774 50 R HA 0.302 4.641 4.340 -0.002 0.000 0.272 50 R C -0.449 175.716 176.300 -0.225 0.000 1.000 50 R CA -0.858 55.153 56.100 -0.149 0.000 0.906 50 R CB 1.225 31.449 30.300 -0.127 0.000 1.227 50 R HN -0.074 nan 8.270 nan 0.000 0.468 51 N N 1.754 120.185 118.700 -0.449 0.000 2.454 51 N HA 0.014 4.753 4.740 -0.002 0.000 0.254 51 N C -0.756 174.455 175.510 -0.498 0.000 1.228 51 N CA 0.756 53.345 53.050 -0.767 0.000 0.900 51 N CB 0.722 38.046 38.487 -1.938 0.000 1.089 51 N HN 0.463 nan 8.380 nan 0.000 0.449 52 E N 0.854 120.924 120.200 -0.218 0.000 2.311 52 E HA 0.334 4.683 4.350 -0.002 0.000 0.281 52 E C -1.650 175.195 176.600 0.409 0.000 0.905 52 E CA -0.611 55.861 56.400 0.120 0.000 0.778 52 E CB 1.592 31.428 29.700 0.227 0.000 1.240 52 E HN 0.256 nan 8.360 nan 0.000 0.410 53 L N 4.436 125.909 121.223 0.416 0.000 2.381 53 L HA 0.656 4.995 4.340 -0.002 0.000 0.274 53 L C -2.110 175.022 176.870 0.436 0.000 0.988 53 L CA -0.294 54.836 54.840 0.483 0.000 0.824 53 L CB 0.859 43.140 42.059 0.369 0.000 1.263 53 L HN 0.460 nan 8.230 nan 0.000 0.410 54 W N 6.615 128.145 121.300 0.384 0.000 2.656 54 W HA 0.736 5.395 4.660 -0.002 0.000 0.327 54 W C -0.371 176.348 176.519 0.333 0.000 1.041 54 W CA -0.603 56.977 57.345 0.391 0.000 1.229 54 W CB 1.503 31.108 29.460 0.242 0.000 1.397 54 W HN 0.535 nan 8.180 nan 0.000 0.479 55 I N 0.563 121.419 120.570 0.477 0.000 2.892 55 I HA 0.629 4.798 4.170 -0.002 0.000 0.306 55 I C -2.045 174.153 176.117 0.136 0.000 1.078 55 I CA -2.912 58.530 61.300 0.237 0.000 1.032 55 I CB 2.407 40.467 38.000 0.100 0.000 1.229 55 I HN 0.100 nan 8.210 nan 0.000 0.435 56 P HA -0.229 nan 4.420 nan 0.000 0.216 56 P C 1.427 178.671 177.300 -0.093 0.000 1.153 56 P CA 1.562 64.666 63.100 0.006 0.000 0.858 56 P CB -0.193 31.499 31.700 -0.014 0.000 0.789 57 H N -1.539 117.359 119.070 -0.287 0.000 2.421 57 H HA -0.081 4.474 4.556 -0.002 0.000 0.298 57 H C 0.008 174.946 175.328 -0.650 0.000 1.087 57 H CA 1.150 56.864 56.048 -0.556 0.000 1.330 57 H CB -0.223 29.033 29.762 -0.844 0.000 1.388 57 H HN 0.112 nan 8.280 nan 0.000 0.526 58 Y N 0.550 120.770 120.300 -0.133 0.000 2.420 58 Y HA 0.149 4.698 4.550 -0.002 0.000 0.334 58 Y C 1.607 177.532 175.900 0.042 0.000 1.094 58 Y CA -0.680 57.383 58.100 -0.062 0.000 1.126 58 Y CB 1.306 39.722 38.460 -0.074 0.000 1.217 58 Y HN 0.047 nan 8.280 nan 0.000 0.462 59 E N 1.249 121.585 120.200 0.227 0.000 2.158 59 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 59 E C -0.609 176.128 176.600 0.228 0.000 0.982 59 E CA 0.607 57.130 56.400 0.205 0.000 0.823 59 E CB 0.224 30.007 29.700 0.138 0.000 0.766 59 E HN 0.790 nan 8.360 nan 0.000 0.468 60 N N 1.150 119.937 118.700 0.145 0.000 2.384 60 N HA 0.284 5.023 4.740 -0.002 0.000 0.301 60 N C -2.612 172.776 175.510 -0.205 0.000 1.133 60 N CA -1.544 51.439 53.050 -0.112 0.000 0.853 60 N CB 1.938 40.385 38.487 -0.067 0.000 1.241 60 N HN 0.010 nan 8.380 nan 0.000 0.502 61 P HA 0.203 nan 4.420 nan 0.000 0.279 61 P C -0.991 176.062 177.300 -0.413 0.000 1.276 61 P CA -0.401 62.281 63.100 -0.697 0.000 0.801 61 P CB 0.958 31.746 31.700 -1.519 0.000 1.127 62 V N -3.354 116.284 119.914 -0.459 0.000 2.960 62 V HA 0.822 4.941 4.120 -0.002 0.000 0.315 62 V C -0.140 175.881 176.094 -0.121 0.000 1.087 62 V CA -0.796 61.232 62.300 -0.453 0.000 0.982 62 V CB 1.288 32.557 31.823 -0.923 0.000 1.039 62 V HN 0.709 nan 8.190 nan 0.000 0.437 63 S N 1.185 116.873 115.700 -0.020 0.000 2.671 63 S HA 0.953 5.422 4.470 -0.002 0.000 0.299 63 S C -1.621 173.154 174.600 0.291 0.000 1.116 63 S CA -0.381 57.883 58.200 0.108 0.000 0.912 63 S CB 1.870 65.023 63.200 -0.078 0.000 1.130 63 S HN 1.463 nan 8.310 nan 0.000 0.501 64 W N 1.240 122.470 121.300 -0.116 0.000 3.275 64 W HA 0.632 5.291 4.660 -0.002 0.000 0.306 64 W C -3.125 173.355 176.519 -0.065 0.000 1.259 64 W CA -1.811 55.474 57.345 -0.100 0.000 1.194 64 W CB -0.136 29.259 29.460 -0.107 0.000 1.375 64 W HN 0.499 nan 8.180 nan 0.000 0.564 65 P HA 0.064 nan 4.420 nan 0.000 0.267 65 P C 0.055 177.279 177.300 -0.127 0.000 1.200 65 P CA 0.358 63.419 63.100 -0.065 0.000 0.772 65 P CB 1.196 32.900 31.700 0.007 0.000 0.855 66 I N 1.519 121.996 120.570 -0.155 0.000 2.668 66 I HA 0.019 4.188 4.170 -0.002 0.000 0.285 66 I C 1.763 177.845 176.117 -0.059 0.000 1.168 66 I CA 1.165 62.380 61.300 -0.143 0.000 1.424 66 I CB -0.712 37.221 38.000 -0.111 0.000 1.377 66 I HN 0.770 nan 8.210 nan 0.000 0.560 67 G N 4.210 112.990 108.800 -0.035 0.000 2.189 67 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.267 67 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.267 67 G C 0.498 175.424 174.900 0.043 0.000 0.975 67 G CA 0.145 45.237 45.100 -0.014 0.000 0.644 67 G HN 0.988 nan 8.290 nan 0.000 0.537 68 G N -0.922 107.942 108.800 0.106 0.000 2.583 68 G HA2 0.601 4.561 3.960 -0.002 0.000 0.280 68 G HA3 0.601 4.561 3.960 -0.002 0.000 0.280 68 G C -0.271 174.745 174.900 0.193 0.000 1.376 68 G CA 0.184 45.360 45.100 0.126 0.000 1.043 68 G HN 0.519 nan 8.290 nan 0.000 0.538 69 E N -1.060 119.207 120.200 0.111 0.000 2.266 69 E HA 0.386 4.735 4.350 -0.002 0.000 0.277 69 E C -1.213 175.365 176.600 -0.037 0.000 1.018 69 E CA -0.707 55.704 56.400 0.018 0.000 0.840 69 E CB 1.325 31.015 29.700 -0.017 0.000 1.082 69 E HN 0.212 nan 8.360 nan 0.000 0.395 70 L N 4.873 125.922 121.223 -0.289 0.000 2.280 70 L HA 0.323 4.662 4.340 -0.002 0.000 0.287 70 L C -1.093 175.594 176.870 -0.304 0.000 1.023 70 L CA -0.166 54.387 54.840 -0.478 0.000 0.819 70 L CB 0.517 41.889 42.059 -1.145 0.000 1.212 70 L HN 0.540 nan 8.230 nan 0.000 0.420 71 K N 5.339 125.611 120.400 -0.214 0.000 3.098 71 K HA 0.481 4.800 4.320 -0.002 0.000 0.170 71 K C -2.688 173.809 176.600 -0.171 0.000 1.106 71 K CA -1.127 55.060 56.287 -0.167 0.000 0.864 71 K CB 0.236 32.672 32.500 -0.107 0.000 1.047 71 K HN 0.389 nan 8.250 nan 0.000 0.609 72 P HA 0.120 nan 4.420 nan 0.000 0.273 72 P C -0.385 176.842 177.300 -0.122 0.000 1.250 72 P CA -0.134 62.791 63.100 -0.291 0.000 0.793 72 P CB 1.033 32.321 31.700 -0.687 0.000 1.011 73 D N -0.329 120.027 120.400 -0.075 0.000 2.183 73 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 73 D C 1.228 177.591 176.300 0.106 0.000 0.962 73 D CA 0.673 54.678 54.000 0.008 0.000 0.849 73 D CB -0.475 40.327 40.800 0.003 0.000 0.978 73 D HN 0.549 nan 8.370 nan 0.000 0.488 74 G N 1.477 110.416 108.800 0.231 0.000 2.305 74 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.243 74 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.243 74 G C 0.863 175.958 174.900 0.325 0.000 1.288 74 G CA -0.151 45.170 45.100 0.370 0.000 0.901 74 G HN 0.097 nan 8.290 nan 0.000 0.516 75 E N 1.404 121.714 120.200 0.183 0.000 2.153 75 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 75 E C 1.252 177.750 176.600 -0.170 0.000 0.988 75 E CA 1.005 57.380 56.400 -0.041 0.000 0.811 75 E CB 0.007 29.604 29.700 -0.172 0.000 0.746 75 E HN 0.767 nan 8.360 nan 0.000 0.466 76 H N -1.989 117.034 119.070 -0.078 0.000 2.556 76 H HA 0.027 4.582 4.556 -0.002 0.000 0.268 76 H C 0.551 175.838 175.328 -0.069 0.000 0.996 76 H CA 0.851 56.763 56.048 -0.227 0.000 1.157 76 H CB -0.134 29.144 29.762 -0.808 0.000 1.355 76 H HN 0.310 nan 8.280 nan 0.000 0.597 77 W N -0.046 121.380 121.300 0.210 0.000 2.863 77 W HA -0.009 4.650 4.660 -0.002 0.000 0.258 77 W C 1.884 178.406 176.519 0.004 0.000 1.298 77 W CA 0.534 57.949 57.345 0.117 0.000 1.451 77 W CB 0.073 29.534 29.460 0.002 0.000 1.107 77 W HN 0.005 nan 8.180 nan 0.000 0.641 78 T N 1.209 115.839 114.554 0.125 0.000 2.592 78 T HA -0.316 4.033 4.350 -0.002 0.000 0.267 78 T C 1.382 176.019 174.700 -0.104 0.000 1.060 78 T CA 1.879 63.933 62.100 -0.076 0.000 1.167 78 T CB -0.851 67.853 68.868 -0.272 0.000 0.863 78 T HN -0.039 nan 8.240 nan 0.000 0.431 79 F N 1.845 121.796 119.950 0.001 0.000 2.095 79 F HA -0.142 4.384 4.527 -0.002 0.000 0.298 79 F C 3.036 178.856 175.800 0.034 0.000 1.104 79 F CA 1.629 59.625 58.000 -0.007 0.000 1.232 79 F CB -1.315 37.683 39.000 -0.004 0.000 0.987 79 F HN 0.285 nan 8.300 nan 0.000 0.475 80 T N -2.280 112.436 114.554 0.270 0.000 2.904 80 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 80 T C 2.122 176.871 174.700 0.082 0.000 1.059 80 T CA 0.830 63.046 62.100 0.194 0.000 1.137 80 T CB -0.828 68.187 68.868 0.245 0.000 0.879 80 T HN 0.186 nan 8.240 nan 0.000 0.467 81 A N 1.779 124.628 122.820 0.048 0.000 1.898 81 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 81 A C 2.299 179.815 177.584 -0.112 0.000 1.181 81 A CA 1.866 53.833 52.037 -0.117 0.000 0.620 81 A CB -0.825 18.102 19.000 -0.121 0.000 0.819 81 A HN 0.562 nan 8.150 nan 0.000 0.442 82 E N 0.261 120.430 120.200 -0.052 0.000 2.077 82 E HA -0.056 4.294 4.350 -0.002 0.000 0.193 82 E C 1.990 178.584 176.600 -0.011 0.000 0.989 82 E CA 1.522 57.894 56.400 -0.048 0.000 0.800 82 E CB -0.421 29.247 29.700 -0.053 0.000 0.746 82 E HN 0.468 nan 8.360 nan 0.000 0.452 83 A N 0.445 123.285 122.820 0.034 0.000 1.902 83 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 83 A C 2.319 179.923 177.584 0.035 0.000 1.181 83 A CA 1.462 53.531 52.037 0.053 0.000 0.623 83 A CB -0.660 18.396 19.000 0.093 0.000 0.818 83 A HN 0.364 nan 8.150 nan 0.000 0.443 84 I N -0.179 120.387 120.570 -0.007 0.000 2.252 84 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 84 I C 2.235 178.332 176.117 -0.035 0.000 1.102 84 I CA 1.590 62.874 61.300 -0.027 0.000 1.385 84 I CB -0.501 37.381 38.000 -0.198 0.000 1.064 84 I HN 0.451 nan 8.210 nan 0.000 0.414 85 N N 0.833 119.485 118.700 -0.079 0.000 2.106 85 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 85 N C 2.054 177.566 175.510 0.004 0.000 1.029 85 N CA 1.005 54.022 53.050 -0.055 0.000 0.848 85 N CB 0.001 38.440 38.487 -0.081 0.000 1.007 85 N HN 0.292 nan 8.380 nan 0.000 0.423 86 I N 0.824 121.403 120.570 0.016 0.000 2.315 86 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 86 I C 2.123 178.299 176.117 0.099 0.000 1.117 86 I CA 0.653 61.982 61.300 0.049 0.000 1.404 86 I CB -0.036 37.981 38.000 0.028 0.000 1.071 86 I HN 0.111 nan 8.210 nan 0.000 0.419 87 A N -0.161 122.716 122.820 0.095 0.000 1.898 87 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 87 A C 2.263 179.939 177.584 0.153 0.000 1.181 87 A CA 2.283 54.412 52.037 0.153 0.000 0.620 87 A CB -1.116 17.972 19.000 0.146 0.000 0.819 87 A HN 0.435 nan 8.150 nan 0.000 0.442 88 T N -0.285 114.321 114.554 0.086 0.000 2.708 88 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 88 T C 2.008 176.722 174.700 0.024 0.000 1.037 88 T CA 1.991 64.111 62.100 0.035 0.000 1.146 88 T CB -0.486 68.408 68.868 0.043 0.000 0.865 88 T HN 0.540 nan 8.240 nan 0.000 0.435 89 T N 1.582 116.169 114.554 0.055 0.000 2.821 89 T HA -0.018 4.331 4.350 -0.002 0.000 0.267 89 T C 1.518 176.257 174.700 0.065 0.000 1.046 89 T CA 0.822 62.952 62.100 0.050 0.000 1.139 89 T CB -0.402 68.507 68.868 0.069 0.000 0.871 89 T HN 0.370 nan 8.240 nan 0.000 0.454 90 F N 1.693 121.635 119.950 -0.014 0.000 2.113 90 F HA 0.063 4.589 4.527 -0.002 0.000 0.297 90 F C 1.858 177.602 175.800 -0.092 0.000 1.103 90 F CA 0.979 58.962 58.000 -0.029 0.000 1.248 90 F CB -0.519 38.475 39.000 -0.009 0.000 0.999 90 F HN 0.035 nan 8.300 nan 0.000 0.475 91 L N 0.210 121.322 121.223 -0.185 0.000 2.083 91 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 91 L C 2.418 179.099 176.870 -0.314 0.000 1.083 91 L CA 1.561 56.212 54.840 -0.316 0.000 0.752 91 L CB -0.687 41.284 42.059 -0.146 0.000 0.899 91 L HN 0.097 nan 8.230 nan 0.000 0.433 92 K N -0.198 120.079 120.400 -0.205 0.000 2.148 92 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 92 K C 2.327 178.817 176.600 -0.182 0.000 1.050 92 K CA 1.521 57.712 56.287 -0.159 0.000 0.942 92 K CB -0.116 32.329 32.500 -0.093 0.000 0.724 92 K HN 0.374 nan 8.250 nan 0.000 0.446 93 S N 1.013 116.573 115.700 -0.232 0.000 2.423 93 S HA -0.077 4.392 4.470 -0.002 0.000 0.231 93 S C 1.506 175.934 174.600 -0.287 0.000 1.014 93 S CA 0.840 58.913 58.200 -0.212 0.000 0.965 93 S CB 0.016 63.110 63.200 -0.177 0.000 0.785 93 S HN 0.155 nan 8.310 nan 0.000 0.495 94 E N 0.986 120.910 120.200 -0.460 0.000 2.479 94 E HA 0.216 4.565 4.350 -0.002 0.000 0.193 94 E C 1.246 177.697 176.600 -0.248 0.000 1.049 94 E CA 0.477 56.613 56.400 -0.439 0.000 0.870 94 E CB -0.090 29.126 29.700 -0.807 0.000 0.944 94 E HN 0.721 nan 8.360 nan 0.000 0.492 95 G N 1.731 110.416 108.800 -0.192 0.000 2.160 95 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.251 95 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.251 95 G C 0.237 175.083 174.900 -0.089 0.000 1.008 95 G CA -0.025 45.009 45.100 -0.110 0.000 0.724 95 G HN 0.161 nan 8.290 nan 0.000 0.514 96 I N 0.715 121.207 120.570 -0.129 0.000 2.365 96 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 96 I C 0.704 176.770 176.117 -0.085 0.000 1.004 96 I CA -0.926 60.333 61.300 -0.070 0.000 1.311 96 I CB 1.440 39.398 38.000 -0.071 0.000 1.401 96 I HN 0.338 nan 8.210 nan 0.000 0.491 97 E N 6.489 126.670 120.200 -0.032 0.000 2.167 97 E HA 0.328 4.677 4.350 -0.002 0.000 0.284 97 E C -1.044 175.485 176.600 -0.119 0.000 1.016 97 E CA -0.625 55.742 56.400 -0.054 0.000 0.817 97 E CB 0.916 30.616 29.700 -0.001 0.000 1.080 97 E HN 0.443 nan 8.360 nan 0.000 0.397 98 L N 4.053 125.136 121.223 -0.233 0.000 2.380 98 L HA 0.234 4.573 4.340 -0.002 0.000 0.273 98 L C 0.499 177.297 176.870 -0.119 0.000 1.138 98 L CA 0.017 54.607 54.840 -0.417 0.000 0.832 98 L CB 1.140 42.984 42.059 -0.358 0.000 1.124 98 L HN 0.641 nan 8.230 nan 0.000 0.454 99 T N 0.313 114.905 114.554 0.064 0.000 2.908 99 T HA 0.558 4.907 4.350 -0.002 0.000 0.290 99 T C -2.725 172.060 174.700 0.141 0.000 1.034 99 T CA -2.253 59.938 62.100 0.151 0.000 1.010 99 T CB 1.767 70.781 68.868 0.243 0.000 1.068 99 T HN 0.295 nan 8.240 nan 0.000 0.481 100 P HA 0.275 nan 4.420 nan 0.000 0.264 100 P C -0.411 176.903 177.300 0.023 0.000 1.193 100 P CA -0.166 62.907 63.100 -0.044 0.000 0.763 100 P CB 0.594 32.244 31.700 -0.084 0.000 0.810 101 V N 0.399 120.317 119.914 0.007 0.000 3.007 101 V HA 0.657 4.776 4.120 -0.002 0.000 0.311 101 V C -0.380 175.753 176.094 0.066 0.000 1.120 101 V CA -1.099 61.245 62.300 0.074 0.000 0.980 101 V CB 2.387 34.318 31.823 0.180 0.000 1.033 101 V HN 0.550 nan 8.190 nan 0.000 0.429 105 I N 3.954 124.643 120.570 0.197 0.000 2.336 105 I HA 0.571 4.740 4.170 -0.002 0.000 0.292 105 I C 0.165 176.346 176.117 0.107 0.000 0.991 105 I CA -0.276 61.112 61.300 0.146 0.000 1.227 105 I CB 1.759 39.861 38.000 0.169 0.000 1.366 105 I HN 0.649 nan 8.210 nan 0.000 0.466 106 E N 3.202 123.443 120.200 0.069 0.000 2.320 106 E HA 0.601 4.950 4.350 -0.002 0.000 0.264 106 E C -0.864 175.759 176.600 0.039 0.000 0.923 106 E CA -0.779 55.647 56.400 0.044 0.000 0.796 106 E CB 2.698 32.412 29.700 0.024 0.000 1.262 106 E HN 0.462 nan 8.360 nan 0.000 0.428 107 T N -0.119 114.447 114.554 0.019 0.000 2.903 107 T HA 0.288 4.637 4.350 -0.002 0.000 0.299 107 T C -0.789 173.910 174.700 -0.002 0.000 1.093 107 T CA -0.450 61.656 62.100 0.010 0.000 1.002 107 T CB 1.230 70.090 68.868 -0.013 0.000 1.127 107 T HN 0.538 nan 8.240 nan 0.000 0.488 108 E N 2.737 122.942 120.200 0.008 0.000 2.676 108 E HA 0.248 4.597 4.350 -0.002 0.000 0.222 108 E C 0.922 177.528 176.600 0.009 0.000 0.968 108 E CA -0.024 56.384 56.400 0.013 0.000 1.090 108 E CB 0.563 30.295 29.700 0.054 0.000 1.066 108 E HN 0.505 nan 8.360 nan 0.000 0.496 109 L N 2.101 123.307 121.223 -0.028 0.000 2.645 109 L HA 0.304 4.643 4.340 -0.002 0.000 0.234 109 L C 0.641 177.407 176.870 -0.174 0.000 1.165 109 L CA 0.273 55.102 54.840 -0.019 0.000 0.944 109 L CB -0.596 41.438 42.059 -0.042 0.000 1.149 109 L HN 0.183 nan 8.230 nan 0.000 0.446 110 I N -4.664 115.707 120.570 -0.332 0.000 2.785 110 I HA 0.543 4.712 4.170 -0.002 0.000 0.302 110 I C -0.600 174.938 176.117 -0.965 0.000 1.069 110 I CA -0.988 59.918 61.300 -0.656 0.000 1.045 110 I CB 1.984 39.771 38.000 -0.354 0.000 1.236 110 I HN -0.202 nan 8.210 nan 0.000 0.429 111 D N 2.338 121.962 120.400 -1.293 0.000 2.377 111 D HA 0.122 4.761 4.640 -0.002 0.000 0.245 111 D C 0.856 176.954 176.300 -0.337 0.000 1.196 111 D CA 0.002 53.445 54.000 -0.928 0.000 0.962 111 D CB 1.212 41.447 40.800 -0.943 0.000 1.127 111 D HN 0.600 nan 8.370 nan 0.000 0.471 112 Q N 0.012 119.732 119.800 -0.134 0.000 2.197 112 Q HA -0.137 4.202 4.340 -0.002 0.000 0.207 112 Q C 1.977 177.948 176.000 -0.048 0.000 0.984 112 Q CA 1.759 57.530 55.803 -0.053 0.000 0.869 112 Q CB -0.573 28.173 28.738 0.013 0.000 0.906 112 Q HN 0.532 nan 8.270 nan 0.000 0.426 113 S N -1.744 113.940 115.700 -0.026 0.000 2.515 113 S HA 0.152 4.621 4.470 -0.002 0.000 0.231 113 S C 1.544 176.121 174.600 -0.039 0.000 0.987 113 S CA 0.640 58.841 58.200 0.002 0.000 0.936 113 S CB 0.046 63.292 63.200 0.076 0.000 0.766 113 S HN 0.533 nan 8.310 nan 0.000 0.528 114 G N 0.367 109.104 108.800 -0.105 0.000 2.195 114 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.224 114 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.224 114 G C 0.197 175.017 174.900 -0.132 0.000 0.990 114 G CA -0.136 44.891 45.100 -0.122 0.000 0.639 114 G HN 1.277 nan 8.290 nan 0.000 0.514 115 A N 0.586 123.339 122.820 -0.112 0.000 2.363 115 A HA 0.651 4.970 4.320 -0.002 0.000 0.270 115 A C 0.592 178.027 177.584 -0.247 0.000 1.121 115 A CA 0.076 52.081 52.037 -0.052 0.000 0.800 115 A CB 0.379 19.497 19.000 0.198 0.000 1.052 115 A HN 0.391 nan 8.150 nan 0.000 0.493 116 K N 1.186 121.502 120.400 -0.141 0.000 2.382 116 K HA 0.115 4.434 4.320 -0.002 0.000 0.275 116 K C -0.380 176.100 176.600 -0.199 0.000 1.009 116 K CA 0.105 56.270 56.287 -0.203 0.000 0.970 116 K CB 0.348 32.811 32.500 -0.061 0.000 0.934 116 K HN 0.717 nan 8.250 nan 0.000 0.479 117 Y N 0.524 120.640 120.300 -0.308 0.000 2.516 117 Y HA 0.023 4.572 4.550 -0.002 0.000 0.291 117 Y C 1.534 177.389 175.900 -0.074 0.000 1.131 117 Y CA 0.908 58.721 58.100 -0.479 0.000 1.281 117 Y CB 0.081 38.210 38.460 -0.553 0.000 1.013 117 Y HN 0.977 nan 8.280 nan 0.000 0.554 118 G N 0.329 109.196 108.800 0.112 0.000 2.255 118 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.239 118 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.239 118 G C 0.228 175.166 174.900 0.063 0.000 1.083 118 G CA 0.142 45.306 45.100 0.106 0.000 0.826 118 G HN 0.371 nan 8.290 nan 0.000 0.493 119 L N -0.015 121.223 121.223 0.025 0.000 2.791 119 L HA 0.465 4.804 4.340 -0.002 0.000 0.239 119 L C 1.747 178.583 176.870 -0.055 0.000 1.203 119 L CA 0.388 55.216 54.840 -0.020 0.000 1.002 119 L CB 0.095 42.133 42.059 -0.034 0.000 1.295 119 L HN 1.096 nan 8.230 nan 0.000 0.504 120 G N -0.353 108.421 108.800 -0.043 0.000 2.248 120 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.252 120 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.252 120 G C 0.806 175.648 174.900 -0.096 0.000 1.085 120 G CA 0.384 45.437 45.100 -0.078 0.000 0.845 120 G HN 0.306 nan 8.290 nan 0.000 0.494 121 S N 0.300 115.953 115.700 -0.078 0.000 2.372 121 S HA -0.228 4.241 4.470 -0.002 0.000 0.227 121 S C 2.774 177.296 174.600 -0.130 0.000 1.044 121 S CA 2.565 60.715 58.200 -0.083 0.000 1.050 121 S CB -0.336 62.827 63.200 -0.062 0.000 0.901 121 S HN 1.630 nan 8.310 nan 0.000 0.447 122 S N 2.183 117.746 115.700 -0.229 0.000 2.368 122 S HA 0.031 4.500 4.470 -0.002 0.000 0.224 122 S C 2.058 176.494 174.600 -0.273 0.000 1.029 122 S CA 0.923 58.829 58.200 -0.490 0.000 0.988 122 S CB -0.653 61.836 63.200 -1.186 0.000 0.838 122 S HN 0.527 nan 8.310 nan 0.000 0.462 123 A N 2.326 125.022 122.820 -0.207 0.000 1.873 123 A HA 0.331 4.650 4.320 -0.002 0.000 0.215 123 A C 2.576 180.095 177.584 -0.109 0.000 1.186 123 A CA 1.764 53.660 52.037 -0.236 0.000 0.616 123 A CB -1.550 17.244 19.000 -0.343 0.000 0.823 123 A HN 0.879 nan 8.150 nan 0.000 0.442 124 A N -0.132 122.631 122.820 -0.095 0.000 1.908 124 A HA 0.129 4.448 4.320 -0.002 0.000 0.218 124 A C 2.489 180.072 177.584 -0.001 0.000 1.181 124 A CA 2.196 54.205 52.037 -0.045 0.000 0.627 124 A CB -0.974 17.996 19.000 -0.051 0.000 0.818 124 A HN 1.042 nan 8.150 nan 0.000 0.445 125 A N -1.086 121.733 122.820 -0.002 0.000 1.898 125 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 125 A C 2.311 179.942 177.584 0.078 0.000 1.181 125 A CA 2.234 54.300 52.037 0.049 0.000 0.620 125 A CB -1.283 17.750 19.000 0.055 0.000 0.819 125 A HN 0.424 nan 8.150 nan 0.000 0.442 126 T N -0.187 114.412 114.554 0.076 0.000 2.684 126 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 126 T C 1.861 176.607 174.700 0.076 0.000 1.036 126 T CA 1.727 63.894 62.100 0.112 0.000 1.148 126 T CB -0.492 68.472 68.868 0.159 0.000 0.863 126 T HN 0.140 nan 8.240 nan 0.000 0.436 127 V N 1.565 121.506 119.914 0.046 0.000 2.407 127 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 127 V C 2.822 178.950 176.094 0.057 0.000 1.055 127 V CA 1.570 63.896 62.300 0.043 0.000 1.049 127 V CB -1.154 30.688 31.823 0.031 0.000 0.662 127 V HN 0.538 nan 8.190 nan 0.000 0.455 128 A N -0.291 122.569 122.820 0.065 0.000 1.898 128 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 128 A C 2.396 180.037 177.584 0.095 0.000 1.181 128 A CA 1.988 54.071 52.037 0.078 0.000 0.620 128 A CB -0.612 18.438 19.000 0.084 0.000 0.819 128 A HN 0.328 nan 8.150 nan 0.000 0.442 129 V N 0.612 120.591 119.914 0.108 0.000 2.295 129 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 129 V C 2.462 178.630 176.094 0.124 0.000 1.049 129 V CA 1.763 64.140 62.300 0.129 0.000 1.024 129 V CB -0.630 31.271 31.823 0.131 0.000 0.648 129 V HN 0.504 nan 8.190 nan 0.000 0.447 130 I N 0.539 121.167 120.570 0.097 0.000 2.179 130 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 130 I C 2.358 178.531 176.117 0.094 0.000 1.088 130 I CA 1.618 62.970 61.300 0.086 0.000 1.357 130 I CB -1.579 36.446 38.000 0.042 0.000 1.051 130 I HN 0.375 nan 8.210 nan 0.000 0.409 131 N N 1.109 119.854 118.700 0.074 0.000 2.120 131 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 131 N C 1.914 177.471 175.510 0.079 0.000 1.024 131 N CA 1.663 54.751 53.050 0.063 0.000 0.852 131 N CB -0.188 38.325 38.487 0.042 0.000 1.003 131 N HN 0.368 nan 8.380 nan 0.000 0.424 132 A N 1.313 124.189 122.820 0.094 0.000 1.902 132 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 132 A C 1.453 179.117 177.584 0.133 0.000 1.181 132 A CA 0.715 52.811 52.037 0.098 0.000 0.623 132 A CB -0.565 18.503 19.000 0.114 0.000 0.818 132 A HN 0.184 nan 8.150 nan 0.000 0.443 136 K N 1.089 121.451 120.400 -0.063 0.000 2.116 136 K HA 0.283 4.602 4.320 -0.002 0.000 0.203 136 K C 1.014 177.345 176.600 -0.448 0.000 1.052 136 K CA 1.576 57.674 56.287 -0.314 0.000 0.952 136 K CB -0.209 31.993 32.500 -0.497 0.000 0.729 136 K HN 0.377 nan 8.250 nan 0.000 0.446 137 F N -2.458 117.571 119.950 0.132 0.000 2.727 137 F HA 0.281 4.807 4.527 -0.002 0.000 0.302 137 F C -0.005 175.946 175.800 0.252 0.000 1.107 137 F CA -0.360 57.734 58.000 0.156 0.000 1.277 137 F CB 0.572 39.658 39.000 0.143 0.000 1.079 137 F HN -0.106 nan 8.300 nan 0.000 0.594 138 Y N 1.784 122.221 120.300 0.229 0.000 2.720 138 Y HA 0.300 4.849 4.550 -0.001 0.000 0.279 138 Y C -2.134 173.847 175.900 0.135 0.000 1.013 138 Y CA -2.584 55.625 58.100 0.182 0.000 1.170 138 Y CB 0.231 38.838 38.460 0.245 0.000 1.150 138 Y HN -0.197 nan 8.280 nan 0.000 0.596 139 P HA -0.234 nan 4.420 nan 0.000 0.219 139 P C 0.991 178.206 177.300 -0.141 0.000 1.146 139 P CA 1.768 64.839 63.100 -0.049 0.000 0.808 139 P CB 0.301 31.979 31.700 -0.037 0.000 0.779 140 E N 0.103 120.130 120.200 -0.289 0.000 2.347 140 E HA -0.078 4.271 4.350 -0.002 0.000 0.196 140 E C 1.304 177.739 176.600 -0.275 0.000 1.008 140 E CA -0.193 56.038 56.400 -0.281 0.000 0.852 140 E CB -0.857 28.656 29.700 -0.311 0.000 0.783 140 E HN 0.302 nan 8.360 nan 0.000 0.505 141 I N 3.314 123.674 120.570 -0.350 0.000 2.993 141 I HA -0.138 4.031 4.170 -0.002 0.000 0.301 141 I C 0.810 176.909 176.117 -0.030 0.000 1.229 141 I CA 0.247 61.504 61.300 -0.071 0.000 1.435 141 I CB 0.598 38.733 38.000 0.225 0.000 1.328 141 I HN 0.176 nan 8.210 nan 0.000 0.584 145 K N 0.521 120.889 120.400 -0.053 0.000 2.097 145 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 145 K C 1.573 178.071 176.600 -0.170 0.000 1.050 145 K CA 1.649 57.854 56.287 -0.137 0.000 0.938 145 K CB -0.015 32.423 32.500 -0.104 0.000 0.718 145 K HN 0.302 nan 8.250 nan 0.000 0.442 146 K N 0.233 120.580 120.400 -0.089 0.000 2.097 146 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 146 K C 1.994 178.571 176.600 -0.038 0.000 1.050 146 K CA 1.218 57.460 56.287 -0.076 0.000 0.938 146 K CB -0.216 32.269 32.500 -0.025 0.000 0.718 146 K HN 0.095 nan 8.250 nan 0.000 0.442 147 F N 2.721 122.626 119.950 -0.075 0.000 2.134 147 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 147 F C 1.816 177.547 175.800 -0.114 0.000 1.097 147 F CA 1.535 59.520 58.000 -0.024 0.000 1.264 147 F CB -0.012 39.034 39.000 0.077 0.000 1.001 147 F HN -0.168 nan 8.300 nan 0.000 0.479 148 K N 0.414 120.572 120.400 -0.404 0.000 2.057 148 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 148 K C 2.132 178.532 176.600 -0.333 0.000 1.049 148 K CA 1.881 57.781 56.287 -0.645 0.000 0.931 148 K CB -0.460 31.609 32.500 -0.719 0.000 0.714 148 K HN 0.363 nan 8.250 nan 0.000 0.440 149 L N 0.472 121.539 121.223 -0.261 0.000 2.017 149 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 149 L C 2.633 179.424 176.870 -0.133 0.000 1.073 149 L CA 1.268 56.004 54.840 -0.172 0.000 0.745 149 L CB -0.613 41.329 42.059 -0.195 0.000 0.894 149 L HN 0.212 nan 8.230 nan 0.000 0.432 150 A N -0.117 122.605 122.820 -0.163 0.000 1.933 150 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 150 A C 2.498 180.005 177.584 -0.128 0.000 1.175 150 A CA 1.750 53.722 52.037 -0.108 0.000 0.628 150 A CB -0.670 18.274 19.000 -0.092 0.000 0.814 150 A HN 0.419 nan 8.150 nan 0.000 0.444 151 A N -0.303 122.309 122.820 -0.346 0.000 1.898 151 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 151 A C 2.171 179.756 177.584 0.002 0.000 1.181 151 A CA 1.364 53.256 52.037 -0.242 0.000 0.620 151 A CB -0.569 18.090 19.000 -0.568 0.000 0.819 151 A HN 0.455 nan 8.150 nan 0.000 0.442 152 L N -0.698 120.505 121.223 -0.033 0.000 2.017 152 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 152 L C 2.959 179.825 176.870 -0.006 0.000 1.073 152 L CA 1.566 56.375 54.840 -0.050 0.000 0.745 152 L CB -0.516 41.470 42.059 -0.121 0.000 0.894 152 L HN 0.525 nan 8.230 nan 0.000 0.432 153 S N -1.046 114.663 115.700 0.015 0.000 2.351 153 S HA -0.291 4.178 4.470 -0.002 0.000 0.220 153 S C 2.187 176.859 174.600 0.121 0.000 1.035 153 S CA 1.432 59.663 58.200 0.051 0.000 1.031 153 S CB -0.400 62.841 63.200 0.069 0.000 0.928 153 S HN 0.488 nan 8.310 nan 0.000 0.433 154 H N 1.297 120.433 119.070 0.110 0.000 2.387 154 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 154 H C 2.203 177.654 175.328 0.204 0.000 1.090 154 H CA 1.844 58.030 56.048 0.230 0.000 1.332 154 H CB -0.282 29.567 29.762 0.146 0.000 1.386 154 H HN 0.525 nan 8.280 nan 0.000 0.516 155 L N 0.752 122.131 121.223 0.260 0.000 2.093 155 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 155 L C 2.588 179.501 176.870 0.073 0.000 1.085 155 L CA 1.780 56.741 54.840 0.202 0.000 0.755 155 L CB -1.444 40.757 42.059 0.236 0.000 0.904 155 L HN 0.091 nan 8.230 nan 0.000 0.435 156 V N -3.271 116.654 119.914 0.018 0.000 2.667 156 V HA -0.046 4.073 4.120 -0.002 0.000 0.252 156 V C 2.191 178.225 176.094 -0.101 0.000 1.065 156 V CA 1.418 63.696 62.300 -0.036 0.000 1.083 156 V CB -0.900 30.893 31.823 -0.050 0.000 0.692 156 V HN 0.318 nan 8.190 nan 0.000 0.468 157 V N 0.311 120.128 119.914 -0.162 0.000 2.379 157 V HA -0.149 3.970 4.120 -0.002 0.000 0.243 157 V C 2.667 178.556 176.094 -0.341 0.000 1.035 157 V CA 2.116 64.190 62.300 -0.377 0.000 1.035 157 V CB -0.519 30.853 31.823 -0.752 0.000 0.673 157 V HN 0.608 nan 8.190 nan 0.000 0.457 158 Q N 0.838 120.536 119.800 -0.170 0.000 2.119 158 Q HA -0.003 4.336 4.340 -0.002 0.000 0.201 158 Q C 1.712 177.706 176.000 -0.011 0.000 0.972 158 Q CA 1.776 57.576 55.803 -0.005 0.000 0.847 158 Q CB -0.378 28.419 28.738 0.100 0.000 0.903 158 Q HN 0.678 nan 8.270 nan 0.000 0.433 159 G N 0.039 108.832 108.800 -0.012 0.000 2.179 159 G HA2 -0.340 3.620 3.960 -0.002 0.000 0.260 159 G HA3 -0.340 3.620 3.960 -0.002 0.000 0.260 159 G C -0.081 174.824 174.900 0.008 0.000 0.977 159 G CA 0.579 45.671 45.100 -0.013 0.000 0.641 159 G HN 0.783 nan 8.290 nan 0.000 0.533 160 N N -2.128 116.602 118.700 0.049 0.000 3.373 160 N HA 0.696 5.435 4.740 -0.002 0.000 0.275 160 N C 0.024 175.599 175.510 0.109 0.000 1.489 160 N CA 0.716 53.797 53.050 0.052 0.000 0.872 160 N CB 0.532 39.021 38.487 0.004 0.000 1.555 160 N HN 1.930 nan 8.380 nan 0.000 0.500 161 G N -1.684 107.168 108.800 0.087 0.000 2.587 161 G HA2 0.207 4.166 3.960 -0.002 0.000 0.686 161 G HA3 0.207 4.166 3.960 -0.002 0.000 0.686 161 G C 0.233 175.195 174.900 0.102 0.000 1.236 161 G CA 0.282 45.444 45.100 0.104 0.000 0.820 161 G HN 1.740 nan 8.290 nan 0.000 0.645 162 S N -1.563 114.197 115.700 0.100 0.000 2.501 162 S HA 0.235 4.704 4.470 -0.002 0.000 0.220 162 S C 1.662 176.372 174.600 0.183 0.000 0.997 162 S CA 1.414 59.684 58.200 0.117 0.000 0.919 162 S CB -0.197 63.128 63.200 0.209 0.000 0.778 162 S HN 2.276 nan 8.310 nan 0.000 0.523 163 C N 0.703 120.078 119.300 0.126 0.000 4.497 163 C HA -0.133 4.327 4.460 -0.002 0.000 0.268 163 C C 2.071 176.918 174.990 -0.239 0.000 1.343 163 C CA 0.036 59.099 59.018 0.075 0.000 1.742 163 C CB -2.330 25.643 27.740 0.389 0.000 1.450 163 C HN 0.793 nan 8.230 nan 0.000 0.733 164 G N 1.209 109.753 108.800 -0.426 0.000 2.443 164 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 164 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 164 G C 1.070 175.620 174.900 -0.583 0.000 1.131 164 G CA 1.549 46.077 45.100 -0.953 0.000 0.775 164 G HN 0.797 nan 8.290 nan 0.000 0.547 165 D N 1.234 121.428 120.400 -0.343 0.000 2.117 165 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 165 D C 2.276 178.417 176.300 -0.265 0.000 0.982 165 D CA 0.352 54.157 54.000 -0.324 0.000 0.828 165 D CB -0.469 40.201 40.800 -0.216 0.000 0.967 165 D HN 0.251 nan 8.370 nan 0.000 0.464 166 I N 1.546 121.978 120.570 -0.231 0.000 2.226 166 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 166 I C 2.601 178.766 176.117 0.081 0.000 1.100 166 I CA 1.091 62.333 61.300 -0.096 0.000 1.374 166 I CB -1.281 36.672 38.000 -0.079 0.000 1.057 166 I HN 0.078 nan 8.210 nan 0.000 0.413 167 A N -0.043 122.806 122.820 0.048 0.000 1.877 167 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 167 A C 2.632 180.187 177.584 -0.047 0.000 1.186 167 A CA 2.307 54.318 52.037 -0.045 0.000 0.620 167 A CB -0.946 17.751 19.000 -0.505 0.000 0.822 167 A HN 0.426 nan 8.150 nan 0.000 0.443 168 S N -1.192 114.399 115.700 -0.183 0.000 2.368 168 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 168 S C 1.213 175.771 174.600 -0.069 0.000 1.030 168 S CA 1.010 59.114 58.200 -0.159 0.000 0.999 168 S CB -0.890 62.138 63.200 -0.288 0.000 0.844 168 S HN 0.644 nan 8.310 nan 0.000 0.459 172 G N 0.651 109.515 108.800 0.107 0.000 2.750 172 G HA2 0.260 4.219 3.960 -0.002 0.000 0.228 172 G HA3 0.260 4.219 3.960 -0.002 0.000 0.228 172 G C 0.792 175.725 174.900 0.055 0.000 1.367 172 G CA 0.559 45.689 45.100 0.050 0.000 0.871 172 G HN 1.435 nan 8.290 nan 0.000 0.560 173 G N -1.481 107.350 108.800 0.051 0.000 2.578 173 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.284 173 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.284 173 G C 0.074 174.989 174.900 0.025 0.000 1.283 173 G CA 1.125 46.300 45.100 0.126 0.000 0.944 173 G HN 1.829 nan 8.290 nan 0.000 0.558 174 W N 0.591 121.919 121.300 0.046 0.000 2.520 174 W HA 0.715 5.374 4.660 -0.001 0.000 0.323 174 W C 0.709 177.189 176.519 -0.065 0.000 1.062 174 W CA -0.152 57.195 57.345 0.002 0.000 1.215 174 W CB 1.046 30.558 29.460 0.086 0.000 1.340 174 W HN 0.668 nan 8.180 nan 0.000 0.516 175 I N 0.306 120.893 120.570 0.027 0.000 2.994 175 I HA 0.933 5.102 4.170 -0.002 0.000 0.306 175 I C -0.822 175.216 176.117 -0.131 0.000 1.195 175 I CA -1.673 59.589 61.300 -0.062 0.000 1.001 175 I CB 2.157 40.090 38.000 -0.112 0.000 1.244 175 I HN 0.379 nan 8.210 nan 0.000 0.437 176 A N 3.311 126.048 122.820 -0.138 0.000 2.256 176 A HA 0.602 4.922 4.320 -0.002 0.000 0.317 176 A C -1.489 176.047 177.584 -0.080 0.000 1.318 176 A CA -0.360 51.594 52.037 -0.139 0.000 0.894 176 A CB 0.304 19.202 19.000 -0.171 0.000 1.165 176 A HN 0.704 nan 8.150 nan 0.000 0.525 177 Y N 2.248 122.452 120.300 -0.159 0.000 2.331 177 Y HA 0.556 5.105 4.550 -0.002 0.000 0.338 177 Y C -0.190 175.659 175.900 -0.085 0.000 0.992 177 Y CA -0.214 57.792 58.100 -0.158 0.000 1.121 177 Y CB 1.653 40.025 38.460 -0.147 0.000 1.184 177 Y HN 0.502 nan 8.280 nan 0.000 0.469 178 T N 5.352 119.429 114.554 -0.795 0.000 2.809 178 T HA 0.199 4.548 4.350 -0.002 0.000 0.296 178 T C -0.415 173.792 174.700 -0.822 0.000 1.015 178 T CA -0.638 61.105 62.100 -0.594 0.000 0.954 178 T CB 0.434 69.112 68.868 -0.316 0.000 0.950 178 T HN 0.696 nan 8.240 nan 0.000 0.450 179 T N 5.141 119.325 114.554 -0.616 0.000 2.905 179 T HA 0.152 4.501 4.350 -0.002 0.000 0.299 179 T C 0.682 175.262 174.700 -0.200 0.000 1.024 179 T CA -0.073 61.794 62.100 -0.388 0.000 1.151 179 T CB -0.391 68.385 68.868 -0.153 0.000 0.987 179 T HN 0.459 nan 8.240 nan 0.000 0.535 180 F N 0.702 120.726 119.950 0.123 0.000 2.480 180 F HA 0.301 4.827 4.527 -0.002 0.000 0.319 180 F C 0.769 176.646 175.800 0.129 0.000 1.230 180 F CA -1.666 56.438 58.000 0.174 0.000 1.285 180 F CB 0.174 39.438 39.000 0.440 0.000 1.208 180 F HN 0.321 nan 8.300 nan 0.000 0.579 181 D N 1.626 122.253 120.400 0.378 0.000 2.367 181 D HA -0.018 4.621 4.640 -0.002 0.000 0.255 181 D C 0.939 177.496 176.300 0.427 0.000 1.300 181 D CA 0.214 54.374 54.000 0.266 0.000 0.959 181 D CB 0.649 41.542 40.800 0.155 0.000 1.064 181 D HN 0.560 nan 8.370 nan 0.000 0.509 182 Q N 2.671 122.617 119.800 0.244 0.000 2.045 182 Q HA -0.227 4.112 4.340 -0.002 0.000 0.206 182 Q C 1.542 177.641 176.000 0.166 0.000 0.991 182 Q CA 1.310 57.257 55.803 0.240 0.000 0.851 182 Q CB -0.013 28.763 28.738 0.064 0.000 0.911 182 Q HN 0.675 nan 8.270 nan 0.000 0.418 183 E N -0.298 119.935 120.200 0.056 0.000 2.110 183 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 183 E C 1.716 178.141 176.600 -0.292 0.000 0.988 183 E CA 0.753 57.031 56.400 -0.204 0.000 0.804 183 E CB -0.165 29.430 29.700 -0.176 0.000 0.745 183 E HN 0.394 nan 8.360 nan 0.000 0.458 184 W N 0.387 121.598 121.300 -0.147 0.000 2.338 184 W HA -0.238 4.421 4.660 -0.001 0.000 0.304 184 W C 1.906 178.409 176.519 -0.027 0.000 1.212 184 W CA 1.506 58.823 57.345 -0.047 0.000 1.264 184 W CB -0.301 29.185 29.460 0.043 0.000 1.142 184 W HN -0.113 nan 8.180 nan 0.000 0.512 185 V N 1.128 121.182 119.914 0.234 0.000 2.270 185 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 185 V C 2.301 178.371 176.094 -0.040 0.000 1.043 185 V CA 2.398 64.706 62.300 0.012 0.000 1.014 185 V CB -0.941 30.779 31.823 -0.171 0.000 0.645 185 V HN 0.103 nan 8.190 nan 0.000 0.447 186 K N -0.708 119.685 120.400 -0.013 0.000 2.063 186 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 186 K C 2.056 178.715 176.600 0.099 0.000 1.048 186 K CA 2.001 58.303 56.287 0.024 0.000 0.928 186 K CB -0.384 32.145 32.500 0.049 0.000 0.713 186 K HN 0.653 nan 8.250 nan 0.000 0.442 187 H N -0.035 119.028 119.070 -0.010 0.000 2.353 187 H HA -0.045 4.510 4.556 -0.002 0.000 0.300 187 H C 2.131 177.398 175.328 -0.102 0.000 1.090 187 H CA 0.900 56.946 56.048 -0.005 0.000 1.327 187 H CB 0.118 29.894 29.762 0.024 0.000 1.383 187 H HN 0.095 nan 8.280 nan 0.000 0.508 188 R N 0.542 120.912 120.500 -0.217 0.000 2.235 188 R HA -0.027 4.312 4.340 -0.002 0.000 0.213 188 R C 2.170 178.263 176.300 -0.345 0.000 1.059 188 R CA 0.237 55.883 56.100 -0.758 0.000 0.997 188 R CB 0.014 29.687 30.300 -1.045 0.000 0.884 188 R HN 0.313 nan 8.270 nan 0.000 0.462 189 L N -0.043 121.199 121.223 0.031 0.000 2.127 189 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 189 L C 2.359 179.243 176.870 0.023 0.000 1.089 189 L CA 1.211 56.111 54.840 0.100 0.000 0.757 189 L CB -0.400 41.670 42.059 0.018 0.000 0.899 189 L HN 0.275 nan 8.230 nan 0.000 0.434 190 A N -0.717 122.104 122.820 0.002 0.000 2.072 190 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 190 A C 1.647 179.276 177.584 0.075 0.000 1.156 190 A CA 1.075 53.142 52.037 0.050 0.000 0.701 190 A CB -0.281 18.774 19.000 0.092 0.000 0.816 190 A HN 0.652 nan 8.150 nan 0.000 0.458 191 Y N -3.613 116.618 120.300 -0.116 0.000 2.610 191 Y HA 0.525 5.074 4.550 -0.002 0.000 0.254 191 Y C -0.142 175.594 175.900 -0.272 0.000 1.110 191 Y CA -1.010 56.984 58.100 -0.176 0.000 1.238 191 Y CB 0.467 38.807 38.460 -0.199 0.000 1.322 191 Y HN -0.181 nan 8.280 nan 0.000 0.547 192 K N 1.974 122.027 120.400 -0.578 0.000 2.203 192 K HA 0.419 4.738 4.320 -0.002 0.000 0.251 192 K C -0.060 176.424 176.600 -0.192 0.000 0.944 192 K CA -0.220 55.676 56.287 -0.651 0.000 0.829 192 K CB 2.087 33.781 32.500 -1.343 0.000 1.125 192 K HN 0.356 nan 8.250 nan 0.000 0.430 193 S N 1.089 116.760 115.700 -0.048 0.000 2.614 193 S HA 0.102 4.571 4.470 -0.002 0.000 0.265 193 S C 1.229 176.033 174.600 0.339 0.000 1.303 193 S CA -0.557 57.726 58.200 0.139 0.000 1.000 193 S CB 0.607 63.886 63.200 0.133 0.000 0.935 193 S HN 0.544 nan 8.310 nan 0.000 0.551 194 L N 0.945 122.378 121.223 0.350 0.000 2.093 194 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 194 L C 2.535 179.676 176.870 0.451 0.000 1.085 194 L CA 2.165 57.272 54.840 0.445 0.000 0.755 194 L CB -1.136 41.105 42.059 0.303 0.000 0.904 194 L HN 1.020 nan 8.230 nan 0.000 0.435 195 E N -1.541 118.865 120.200 0.343 0.000 2.110 195 E HA -0.310 4.039 4.350 -0.002 0.000 0.193 195 E C 2.020 178.803 176.600 0.305 0.000 0.988 195 E CA 1.476 58.058 56.400 0.302 0.000 0.804 195 E CB -0.440 29.370 29.700 0.184 0.000 0.745 195 E HN 0.658 nan 8.360 nan 0.000 0.458 196 W N 0.225 121.599 121.300 0.122 0.000 2.388 196 W HA -0.042 4.617 4.660 -0.001 0.000 0.294 196 W C 0.290 176.882 176.519 0.122 0.000 1.212 196 W CA 0.493 57.867 57.345 0.047 0.000 1.271 196 W CB -0.143 29.248 29.460 -0.115 0.000 1.126 196 W HN -0.084 nan 8.180 nan 0.000 0.535 200 E N 4.098 124.136 120.200 -0.270 0.000 2.229 200 E HA 0.157 4.506 4.350 -0.002 0.000 0.283 200 E C -2.559 174.061 176.600 0.033 0.000 1.030 200 E CA -2.472 53.749 56.400 -0.299 0.000 0.836 200 E CB 0.793 29.934 29.700 -0.933 0.000 1.068 200 E HN -0.090 nan 8.360 nan 0.000 0.401 201 P HA 0.014 nan 4.420 nan 0.000 0.271 201 P C -0.905 176.473 177.300 0.129 0.000 1.216 201 P CA -0.229 62.895 63.100 0.040 0.000 0.771 201 P CB 0.332 32.025 31.700 -0.011 0.000 0.864 202 W N 5.083 126.285 121.300 -0.165 0.000 2.335 202 W HA 0.242 4.902 4.660 -0.002 0.000 0.306 202 W C -1.453 174.850 176.519 -0.360 0.000 1.216 202 W CA -2.153 54.995 57.345 -0.327 0.000 1.237 202 W CB -0.893 28.532 29.460 -0.059 0.000 1.243 202 W HN 0.395 nan 8.180 nan 0.000 0.493 206 Q N 4.897 124.571 119.800 -0.211 0.000 2.295 206 Q HA 0.674 5.013 4.340 -0.002 0.000 0.268 206 Q C -1.964 173.861 176.000 -0.292 0.000 1.010 206 Q CA -0.546 55.131 55.803 -0.210 0.000 0.856 206 Q CB 2.072 30.712 28.738 -0.163 0.000 1.349 206 Q HN 0.726 nan 8.270 nan 0.000 0.412 207 I N 3.108 123.508 120.570 -0.283 0.000 2.466 207 I HA 0.328 4.497 4.170 -0.002 0.000 0.279 207 I C -0.597 175.367 176.117 -0.254 0.000 1.033 207 I CA -0.449 60.632 61.300 -0.366 0.000 1.123 207 I CB 1.755 39.301 38.000 -0.758 0.000 1.237 207 I HN 0.532 nan 8.210 nan 0.000 0.460 208 E N 4.928 125.028 120.200 -0.167 0.000 2.156 208 E HA 0.341 4.690 4.350 -0.002 0.000 0.279 208 E C -0.713 175.863 176.600 -0.040 0.000 0.965 208 E CA -0.491 55.864 56.400 -0.075 0.000 0.789 208 E CB 1.431 31.108 29.700 -0.038 0.000 1.098 208 E HN 0.417 nan 8.360 nan 0.000 0.397 209 T N 4.849 119.418 114.554 0.024 0.000 2.870 209 T HA 0.259 4.608 4.350 -0.002 0.000 0.300 209 T C 0.076 174.829 174.700 0.087 0.000 0.989 209 T CA -0.009 62.137 62.100 0.076 0.000 1.139 209 T CB 0.199 69.134 68.868 0.112 0.000 0.920 209 T HN 0.362 nan 8.240 nan 0.000 0.537 210 L N 2.244 123.536 121.223 0.116 0.000 2.286 210 L HA 0.536 4.875 4.340 -0.002 0.000 0.265 210 L C 0.515 177.505 176.870 0.200 0.000 1.012 210 L CA -1.185 53.741 54.840 0.142 0.000 0.818 210 L CB 1.296 43.359 42.059 0.007 0.000 1.337 210 L HN 0.446 nan 8.230 nan 0.000 0.438 211 E N 1.202 121.523 120.200 0.201 0.000 2.249 211 E HA 0.123 4.472 4.350 -0.002 0.000 0.280 211 E C -0.774 175.781 176.600 -0.075 0.000 1.016 211 E CA -0.360 56.088 56.400 0.080 0.000 0.830 211 E CB 1.779 31.504 29.700 0.041 0.000 1.081 211 E HN 0.422 nan 8.360 nan 0.000 0.395 212 E N 3.847 123.891 120.200 -0.260 0.000 2.415 212 E HA 0.062 4.411 4.350 -0.002 0.000 0.263 212 E C -2.129 174.119 176.600 -0.587 0.000 0.995 212 E CA -1.434 54.533 56.400 -0.721 0.000 0.915 212 E CB 0.458 29.958 29.700 -0.334 0.000 0.951 212 E HN 0.080 nan 8.360 nan 0.000 0.449 213 P HA -0.052 nan 4.420 nan 0.000 0.272 213 P C 0.379 177.490 177.300 -0.315 0.000 1.223 213 P CA -0.326 62.375 63.100 -0.665 0.000 0.784 213 P CB 0.884 32.040 31.700 -0.906 0.000 0.923 214 V N 1.864 121.634 119.914 -0.240 0.000 2.453 214 V HA -0.042 4.077 4.120 -0.002 0.000 0.247 214 V C -1.431 174.664 176.094 0.001 0.000 1.048 214 V CA 1.211 63.454 62.300 -0.095 0.000 1.049 214 V CB -2.108 29.662 31.823 -0.089 0.000 0.672 214 V HN 0.662 nan 8.190 nan 0.000 0.457 215 P HA 0.051 nan 4.420 nan 0.000 0.264 215 P C 0.012 177.503 177.300 0.318 0.000 1.183 215 P CA 0.647 63.854 63.100 0.177 0.000 0.763 215 P CB 0.028 31.835 31.700 0.178 0.000 0.807 216 T N 3.776 118.496 114.554 0.277 0.000 2.908 216 T HA 0.038 4.387 4.350 -0.002 0.000 0.301 216 T C -0.060 174.848 174.700 0.346 0.000 1.019 216 T CA 0.496 62.765 62.100 0.282 0.000 1.152 216 T CB -0.349 68.624 68.868 0.175 0.000 0.966 216 T HN 0.148 nan 8.240 nan 0.000 0.540 217 F N 3.164 123.208 119.950 0.156 0.000 2.405 217 F HA 0.467 4.993 4.527 -0.001 0.000 0.355 217 F C 0.169 175.924 175.800 -0.074 0.000 1.121 217 F CA -0.716 57.222 58.000 -0.104 0.000 1.112 217 F CB 0.825 39.729 39.000 -0.160 0.000 1.126 217 F HN 0.406 nan 8.300 nan 0.000 0.481 218 S N 4.423 119.804 115.700 -0.532 0.000 2.472 218 S HA 0.718 5.187 4.470 -0.002 0.000 0.303 218 S C -1.033 173.377 174.600 -0.317 0.000 1.099 218 S CA -0.718 57.339 58.200 -0.239 0.000 1.077 218 S CB 1.819 64.903 63.200 -0.193 0.000 1.031 218 S HN 0.395 nan 8.310 nan 0.000 0.487 219 V N 2.126 122.028 119.914 -0.019 0.000 2.448 219 V HA 0.797 4.916 4.120 -0.002 0.000 0.295 219 V C 0.410 176.606 176.094 0.169 0.000 1.025 219 V CA -0.534 61.721 62.300 -0.075 0.000 0.859 219 V CB 1.614 33.355 31.823 -0.137 0.000 0.988 219 V HN 0.976 nan 8.190 nan 0.000 0.431 220 G N 3.140 111.880 108.800 -0.099 0.000 2.683 220 G HA2 0.464 4.423 3.960 -0.002 0.000 0.299 220 G HA3 0.464 4.423 3.960 -0.002 0.000 0.299 220 G C -1.690 173.133 174.900 -0.129 0.000 1.432 220 G CA -0.562 44.425 45.100 -0.190 0.000 0.978 220 G HN 0.662 nan 8.290 nan 0.000 0.513 221 W N 3.887 125.079 121.300 -0.179 0.000 2.335 221 W HA 0.418 5.077 4.660 -0.002 0.000 0.306 221 W C 1.443 177.906 176.519 -0.095 0.000 1.216 221 W CA -0.455 56.822 57.345 -0.113 0.000 1.237 221 W CB 1.368 30.809 29.460 -0.032 0.000 1.243 221 W HN 0.576 nan 8.180 nan 0.000 0.493 222 T N 1.946 116.249 114.554 -0.419 0.000 3.118 222 T HA 0.120 4.469 4.350 -0.002 0.000 0.260 222 T C 1.543 175.772 174.700 -0.785 0.000 1.139 222 T CA 0.595 62.400 62.100 -0.491 0.000 1.085 222 T CB -0.452 68.214 68.868 -0.337 0.000 0.934 222 T HN 1.426 nan 8.240 nan 0.000 0.518 223 G N 0.867 108.630 108.800 -1.729 0.000 2.179 223 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.257 223 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.257 223 G C 0.093 174.450 174.900 -0.904 0.000 1.010 223 G CA 0.327 44.259 45.100 -1.947 0.000 0.736 223 G HN 0.744 nan 8.290 nan 0.000 0.513 224 T N 1.714 115.898 114.554 -0.617 0.000 2.864 224 T HA 0.526 4.875 4.350 -0.002 0.000 0.310 224 T C -2.448 172.218 174.700 -0.057 0.000 1.040 224 T CA -0.984 60.970 62.100 -0.243 0.000 0.977 224 T CB 2.652 71.404 68.868 -0.192 0.000 0.976 224 T HN 0.032 nan 8.240 nan 0.000 0.459 225 P HA 0.296 nan 4.420 nan 0.000 0.272 225 P C -0.859 176.481 177.300 0.066 0.000 1.223 225 P CA -0.436 62.735 63.100 0.119 0.000 0.784 225 P CB 0.670 32.440 31.700 0.117 0.000 0.923 226 V N 1.858 121.820 119.914 0.079 0.000 2.448 226 V HA 0.241 4.360 4.120 -0.002 0.000 0.295 226 V C 0.204 176.330 176.094 0.053 0.000 1.025 226 V CA -0.469 61.864 62.300 0.055 0.000 0.859 226 V CB 1.711 33.568 31.823 0.057 0.000 0.988 226 V HN 0.580 nan 8.190 nan 0.000 0.431 227 S N 1.751 117.476 115.700 0.042 0.000 3.869 227 S HA 0.073 4.542 4.470 -0.002 0.000 0.241 227 S C 1.246 175.872 174.600 0.042 0.000 1.363 227 S CA -0.211 58.014 58.200 0.040 0.000 0.894 227 S CB 0.282 63.501 63.200 0.032 0.000 1.519 227 S HN 0.768 nan 8.310 nan 0.000 0.470 228 T N 3.421 118.003 114.554 0.047 0.000 2.653 228 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 228 T C 2.150 176.880 174.700 0.050 0.000 1.037 228 T CA 2.205 64.332 62.100 0.047 0.000 1.159 228 T CB -1.183 67.709 68.868 0.040 0.000 0.859 228 T HN 0.785 nan 8.240 nan 0.000 0.449 229 G N 1.591 110.417 108.800 0.043 0.000 2.649 229 G HA2 -0.395 3.565 3.960 -0.002 0.000 0.220 229 G HA3 -0.395 3.565 3.960 -0.002 0.000 0.220 229 G C 1.430 176.355 174.900 0.043 0.000 1.189 229 G CA 1.576 46.700 45.100 0.038 0.000 0.777 229 G HN 0.501 nan 8.290 nan 0.000 0.602 230 K N -0.503 119.920 120.400 0.038 0.000 2.044 230 K HA -0.122 4.198 4.320 -0.002 0.000 0.210 230 K C 2.622 179.251 176.600 0.048 0.000 1.049 230 K CA 1.472 57.780 56.287 0.036 0.000 0.927 230 K CB -0.248 32.268 32.500 0.026 0.000 0.713 230 K HN 0.268 nan 8.250 nan 0.000 0.443 231 L N 0.184 121.446 121.223 0.064 0.000 2.027 231 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 231 L C 2.305 179.262 176.870 0.146 0.000 1.074 231 L CA 1.101 55.997 54.840 0.093 0.000 0.745 231 L CB -0.678 41.461 42.059 0.132 0.000 0.898 231 L HN -0.020 nan 8.230 nan 0.000 0.433 232 V N -0.428 119.575 119.914 0.148 0.000 2.295 232 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 232 V C 2.646 178.826 176.094 0.144 0.000 1.049 232 V CA 1.858 64.258 62.300 0.168 0.000 1.024 232 V CB -0.976 30.902 31.823 0.091 0.000 0.648 232 V HN 0.680 nan 8.190 nan 0.000 0.447 233 S N -0.131 115.627 115.700 0.098 0.000 2.382 233 S HA -0.304 4.165 4.470 -0.002 0.000 0.228 233 S C 1.909 176.575 174.600 0.110 0.000 1.027 233 S CA 1.683 59.941 58.200 0.097 0.000 0.991 233 S CB -0.519 62.717 63.200 0.059 0.000 0.823 233 S HN 0.697 nan 8.310 nan 0.000 0.469 234 Q N 0.334 120.183 119.800 0.081 0.000 2.084 234 Q HA -0.001 4.338 4.340 -0.002 0.000 0.202 234 Q C 2.210 178.255 176.000 0.075 0.000 0.978 234 Q CA 1.383 57.221 55.803 0.058 0.000 0.844 234 Q CB -0.315 28.433 28.738 0.016 0.000 0.898 234 Q HN 0.495 nan 8.270 nan 0.000 0.426 235 I N 0.122 120.742 120.570 0.083 0.000 2.252 235 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 235 I C 2.288 178.460 176.117 0.093 0.000 1.102 235 I CA 1.638 62.993 61.300 0.092 0.000 1.385 235 I CB -1.210 36.854 38.000 0.107 0.000 1.064 235 I HN 0.291 nan 8.210 nan 0.000 0.414 236 H N 1.495 120.572 119.070 0.012 0.000 2.387 236 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 236 H C 2.164 177.443 175.328 -0.082 0.000 1.099 236 H CA 2.004 58.015 56.048 -0.062 0.000 1.315 236 H CB 0.139 29.891 29.762 -0.016 0.000 1.380 236 H HN 0.266 nan 8.280 nan 0.000 0.513 237 A N -0.051 122.756 122.820 -0.020 0.000 1.930 237 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 237 A C 2.290 179.822 177.584 -0.086 0.000 1.175 237 A CA 1.252 53.250 52.037 -0.065 0.000 0.627 237 A CB -1.161 17.856 19.000 0.028 0.000 0.815 237 A HN 0.566 nan 8.150 nan 0.000 0.443 238 F N 1.058 120.913 119.950 -0.159 0.000 2.126 238 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 238 F C 2.097 177.772 175.800 -0.208 0.000 1.096 238 F CA 2.160 60.074 58.000 -0.143 0.000 1.255 238 F CB -0.232 38.699 39.000 -0.115 0.000 0.997 238 F HN 0.246 nan 8.300 nan 0.000 0.479 239 K N -0.314 119.783 120.400 -0.507 0.000 2.152 239 K HA -0.212 4.107 4.320 -0.002 0.000 0.206 239 K C 1.902 178.197 176.600 -0.508 0.000 1.048 239 K CA 1.727 57.551 56.287 -0.771 0.000 0.933 239 K CB -0.082 31.792 32.500 -1.044 0.000 0.721 239 K HN 0.357 nan 8.250 nan 0.000 0.447 240 Q N -0.049 119.501 119.800 -0.418 0.000 2.250 240 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 240 Q C 1.649 177.515 176.000 -0.224 0.000 0.941 240 Q CA 1.050 56.684 55.803 -0.281 0.000 0.872 240 Q CB 0.139 28.733 28.738 -0.240 0.000 0.965 240 Q HN 0.372 nan 8.270 nan 0.000 0.480 241 E N 1.216 121.269 120.200 -0.244 0.000 2.435 241 E HA -0.077 4.272 4.350 -0.002 0.000 0.195 241 E C -0.372 176.080 176.600 -0.247 0.000 1.029 241 E CA 0.476 56.769 56.400 -0.180 0.000 0.865 241 E CB 0.370 30.017 29.700 -0.088 0.000 0.833 241 E HN 0.001 nan 8.360 nan 0.000 0.510 242 D N -0.738 119.398 120.400 -0.439 0.000 2.826 242 D HA 0.005 4.644 4.640 -0.002 0.000 0.239 242 D C 0.221 176.273 176.300 -0.413 0.000 1.329 242 D CA 0.532 54.270 54.000 -0.437 0.000 0.854 242 D CB 0.068 40.520 40.800 -0.580 0.000 1.494 242 D HN 0.079 nan 8.370 nan 0.000 0.540 243 S N 1.526 117.103 115.700 -0.206 0.000 2.423 243 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 243 S C 1.788 176.400 174.600 0.020 0.000 1.014 243 S CA 0.791 58.948 58.200 -0.072 0.000 0.965 243 S CB 0.241 63.418 63.200 -0.039 0.000 0.785 243 S HN 0.404 nan 8.310 nan 0.000 0.495 244 K N 1.652 122.049 120.400 -0.006 0.000 2.001 244 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 244 K C 2.029 178.692 176.600 0.104 0.000 1.048 244 K CA 1.625 57.937 56.287 0.043 0.000 0.932 244 K CB -0.395 32.116 32.500 0.018 0.000 0.715 244 K HN 0.550 nan 8.250 nan 0.000 0.437 245 N N -0.814 117.947 118.700 0.100 0.000 2.142 245 N HA -0.191 4.549 4.740 -0.002 0.000 0.186 245 N C 1.781 177.512 175.510 0.367 0.000 1.023 245 N CA 1.039 54.236 53.050 0.246 0.000 0.852 245 N CB -0.165 38.528 38.487 0.343 0.000 0.998 245 N HN 0.188 nan 8.380 nan 0.000 0.424 246 Y N 1.985 122.361 120.300 0.126 0.000 2.181 246 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 246 Y C 2.549 178.606 175.900 0.261 0.000 1.146 246 Y CA 1.544 59.789 58.100 0.243 0.000 1.164 246 Y CB -0.284 38.184 38.460 0.012 0.000 0.982 246 Y HN 0.022 nan 8.280 nan 0.000 0.515 247 Q N -0.796 119.101 119.800 0.161 0.000 2.167 247 Q HA -0.208 4.132 4.340 -0.002 0.000 0.202 247 Q C 2.090 178.130 176.000 0.066 0.000 0.970 247 Q CA 2.081 57.922 55.803 0.064 0.000 0.855 247 Q CB -0.619 28.181 28.738 0.102 0.000 0.911 247 Q HN 0.705 nan 8.270 nan 0.000 0.438 248 H N -0.775 118.333 119.070 0.063 0.000 2.357 248 H HA -0.115 4.440 4.556 -0.002 0.000 0.301 248 H C 1.483 176.851 175.328 0.066 0.000 1.082 248 H CA 1.820 57.907 56.048 0.064 0.000 1.342 248 H CB -0.555 29.265 29.762 0.097 0.000 1.389 248 H HN 0.358 nan 8.280 nan 0.000 0.511 249 F N 0.808 120.691 119.950 -0.111 0.000 2.069 249 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 249 F C 2.027 177.696 175.800 -0.219 0.000 1.113 249 F CA 1.695 59.582 58.000 -0.188 0.000 1.214 249 F CB -0.856 38.070 39.000 -0.124 0.000 0.978 249 F HN 0.209 nan 8.300 nan 0.000 0.474 250 L N -0.254 120.641 121.223 -0.547 0.000 1.970 250 L HA -0.283 4.056 4.340 -0.002 0.000 0.212 250 L C 2.422 179.108 176.870 -0.306 0.000 1.071 250 L CA 2.117 56.642 54.840 -0.525 0.000 0.751 250 L CB -1.450 40.434 42.059 -0.291 0.000 0.889 250 L HN 0.185 nan 8.230 nan 0.000 0.432 251 T N -0.931 113.506 114.554 -0.195 0.000 2.665 251 T HA -0.284 4.065 4.350 -0.002 0.000 0.268 251 T C 2.011 176.597 174.700 -0.191 0.000 1.035 251 T CA 1.815 63.832 62.100 -0.139 0.000 1.151 251 T CB -0.267 68.559 68.868 -0.071 0.000 0.862 251 T HN 0.151 nan 8.240 nan 0.000 0.438 252 R N 1.746 122.074 120.500 -0.287 0.000 2.081 252 R HA -0.042 4.297 4.340 -0.002 0.000 0.235 252 R C 2.351 178.513 176.300 -0.230 0.000 1.131 252 R CA 1.539 57.476 56.100 -0.270 0.000 0.960 252 R CB -0.684 29.384 30.300 -0.385 0.000 0.856 252 R HN 0.436 nan 8.270 nan 0.000 0.436 253 N N 0.268 118.758 118.700 -0.351 0.000 2.120 253 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 253 N C 0.873 176.275 175.510 -0.180 0.000 1.024 253 N CA 1.589 54.450 53.050 -0.316 0.000 0.852 253 N CB -0.248 37.891 38.487 -0.579 0.000 1.003 253 N HN 0.304 nan 8.380 nan 0.000 0.424 254 N N 1.204 119.800 118.700 -0.174 0.000 2.223 254 N HA -0.119 4.620 4.740 -0.002 0.000 0.185 254 N C 1.411 176.855 175.510 -0.109 0.000 1.016 254 N CA 0.917 53.881 53.050 -0.143 0.000 0.863 254 N CB -0.211 38.172 38.487 -0.174 0.000 0.983 254 N HN 0.557 nan 8.380 nan 0.000 0.429 255 E N 0.703 120.843 120.200 -0.100 0.000 2.047 255 E HA -0.025 4.324 4.350 -0.002 0.000 0.191 255 E C 0.996 177.564 176.600 -0.052 0.000 0.987 255 E CA 0.383 56.742 56.400 -0.068 0.000 0.799 255 E CB 0.099 29.764 29.700 -0.059 0.000 0.752 255 E HN 0.291 nan 8.360 nan 0.000 0.449 259 Q N 1.187 120.970 119.800 -0.029 0.000 2.020 259 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 259 Q C 2.030 178.020 176.000 -0.016 0.000 0.982 259 Q CA 2.114 57.905 55.803 -0.020 0.000 0.838 259 Q CB -0.042 28.689 28.738 -0.012 0.000 0.899 259 Q HN 0.419 nan 8.270 nan 0.000 0.423 260 I N 0.496 121.069 120.570 0.004 0.000 2.286 260 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 260 I C 1.934 178.098 176.117 0.078 0.000 1.115 260 I CA 1.042 62.375 61.300 0.056 0.000 1.392 260 I CB 0.078 38.140 38.000 0.104 0.000 1.065 260 I HN 0.240 nan 8.210 nan 0.000 0.418 261 I N 0.279 120.820 120.570 -0.048 0.000 2.286 261 I HA -0.329 3.840 4.170 -0.002 0.000 0.248 261 I C 2.543 178.509 176.117 -0.252 0.000 1.115 261 I CA 1.366 62.540 61.300 -0.211 0.000 1.392 261 I CB -0.432 37.407 38.000 -0.267 0.000 1.065 261 I HN 0.421 nan 8.210 nan 0.000 0.418 262 Q N 1.200 120.939 119.800 -0.103 0.000 2.050 262 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 262 Q C 2.355 178.348 176.000 -0.011 0.000 0.980 262 Q CA 2.045 57.834 55.803 -0.022 0.000 0.840 262 Q CB -0.121 28.614 28.738 -0.005 0.000 0.898 262 Q HN 0.524 nan 8.270 nan 0.000 0.424 263 A N 0.060 122.858 122.820 -0.035 0.000 1.917 263 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 263 A C 1.792 179.293 177.584 -0.139 0.000 1.182 263 A CA 1.426 53.400 52.037 -0.105 0.000 0.633 263 A CB -0.953 17.952 19.000 -0.159 0.000 0.819 263 A HN 0.513 nan 8.150 nan 0.000 0.448 264 F N -0.735 119.094 119.950 -0.202 0.000 2.084 264 F HA -0.117 4.409 4.527 -0.002 0.000 0.296 264 F C 2.454 178.211 175.800 -0.072 0.000 1.111 264 F CA 2.100 59.986 58.000 -0.190 0.000 1.224 264 F CB -0.563 38.309 39.000 -0.212 0.000 0.991 264 F HN 0.362 nan 8.300 nan 0.000 0.471 265 H N -1.581 117.558 119.070 0.115 0.000 2.352 265 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 265 H C 2.021 177.341 175.328 -0.013 0.000 1.097 265 H CA 1.581 57.652 56.048 0.038 0.000 1.311 265 H CB -0.201 29.574 29.762 0.022 0.000 1.377 265 H HN 0.257 nan 8.280 nan 0.000 0.504 266 T N -1.741 112.870 114.554 0.094 0.000 3.086 266 T HA 0.130 4.479 4.350 -0.002 0.000 0.250 266 T C 0.542 175.208 174.700 -0.057 0.000 1.074 266 T CA -0.239 61.867 62.100 0.009 0.000 0.988 266 T CB 0.067 68.935 68.868 0.001 0.000 0.988 266 T HN 0.253 nan 8.240 nan 0.000 0.530 267 K N 1.464 121.800 120.400 -0.107 0.000 3.096 267 K HA -0.148 4.171 4.320 -0.002 0.000 0.266 267 K C -0.632 175.849 176.600 -0.199 0.000 1.043 267 K CA 0.710 56.882 56.287 -0.192 0.000 0.758 267 K CB -1.488 30.925 32.500 -0.144 0.000 1.260 267 K HN 0.458 nan 8.250 nan 0.000 0.481 268 D N 1.480 121.760 120.400 -0.199 0.000 2.483 268 D HA 0.061 4.700 4.640 -0.002 0.000 0.220 268 D C 0.884 177.012 176.300 -0.286 0.000 1.173 268 D CA 0.113 54.004 54.000 -0.182 0.000 0.964 268 D CB 0.474 41.198 40.800 -0.127 0.000 1.046 268 D HN 0.250 nan 8.370 nan 0.000 0.517 269 E N 1.739 121.752 120.200 -0.311 0.000 2.070 269 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 269 E C 1.323 177.581 176.600 -0.571 0.000 1.004 269 E CA 0.974 57.072 56.400 -0.503 0.000 0.805 269 E CB 0.318 29.828 29.700 -0.317 0.000 0.744 269 E HN 0.474 nan 8.360 nan 0.000 0.451 270 E N 0.555 120.640 120.200 -0.191 0.000 2.110 270 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 270 E C 2.113 178.678 176.600 -0.059 0.000 0.988 270 E CA 0.565 56.967 56.400 0.005 0.000 0.804 270 E CB -0.206 29.524 29.700 0.049 0.000 0.745 270 E HN 0.168 nan 8.360 nan 0.000 0.458 271 L N 0.754 121.901 121.223 -0.128 0.000 2.217 271 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 271 L C 2.102 178.883 176.870 -0.149 0.000 1.107 271 L CA 0.896 55.676 54.840 -0.101 0.000 0.783 271 L CB -0.363 41.640 42.059 -0.093 0.000 0.919 271 L HN 0.076 nan 8.230 nan 0.000 0.442 272 L N -1.581 119.448 121.223 -0.323 0.000 2.044 272 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 272 L C 2.238 178.964 176.870 -0.239 0.000 1.075 272 L CA 1.741 56.337 54.840 -0.406 0.000 0.747 272 L CB -0.911 40.674 42.059 -0.790 0.000 0.903 272 L HN 0.244 nan 8.230 nan 0.000 0.435 273 Y N 0.330 120.576 120.300 -0.090 0.000 2.097 273 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 273 Y C 3.032 178.951 175.900 0.032 0.000 1.152 273 Y CA 1.506 59.607 58.100 0.002 0.000 1.136 273 Y CB -1.651 36.813 38.460 0.006 0.000 0.975 273 Y HN 0.434 nan 8.280 nan 0.000 0.498 274 S N -1.187 114.614 115.700 0.169 0.000 2.382 274 S HA -0.177 4.292 4.470 -0.002 0.000 0.228 274 S C 2.098 176.752 174.600 0.089 0.000 1.027 274 S CA 1.307 59.574 58.200 0.111 0.000 0.991 274 S CB -0.852 62.392 63.200 0.073 0.000 0.823 274 S HN 0.351 nan 8.310 nan 0.000 0.469 275 S N 1.927 117.666 115.700 0.065 0.000 2.368 275 S HA 0.076 4.545 4.470 -0.002 0.000 0.224 275 S C 1.817 176.485 174.600 0.112 0.000 1.029 275 S CA 1.081 59.320 58.200 0.066 0.000 0.988 275 S CB -0.409 62.816 63.200 0.041 0.000 0.838 275 S HN 0.394 nan 8.310 nan 0.000 0.462 276 I N 2.085 122.748 120.570 0.154 0.000 2.226 276 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 276 I C 2.142 178.367 176.117 0.180 0.000 1.100 276 I CA 1.422 62.852 61.300 0.216 0.000 1.374 276 I CB -1.077 37.117 38.000 0.323 0.000 1.057 276 I HN 0.319 nan 8.210 nan 0.000 0.413 277 K N 0.662 121.158 120.400 0.161 0.000 2.063 277 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 277 K C 1.951 178.614 176.600 0.105 0.000 1.048 277 K CA 1.401 57.765 56.287 0.127 0.000 0.928 277 K CB -0.155 32.411 32.500 0.110 0.000 0.713 277 K HN 0.434 nan 8.250 nan 0.000 0.442 278 E N 0.700 120.958 120.200 0.096 0.000 2.072 278 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 278 E C 1.990 178.645 176.600 0.091 0.000 0.985 278 E CA 0.694 57.142 56.400 0.080 0.000 0.801 278 E CB -0.109 29.628 29.700 0.061 0.000 0.750 278 E HN 0.227 nan 8.360 nan 0.000 0.452 279 N N 1.600 120.365 118.700 0.108 0.000 2.084 279 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 279 N C 1.772 177.368 175.510 0.142 0.000 1.030 279 N CA 1.166 54.294 53.050 0.129 0.000 0.849 279 N CB -0.150 38.428 38.487 0.151 0.000 1.012 279 N HN 0.079 nan 8.380 nan 0.000 0.423 280 R N 0.343 120.923 120.500 0.132 0.000 2.103 280 R HA -0.096 4.243 4.340 -0.002 0.000 0.242 280 R C 1.932 178.285 176.300 0.089 0.000 1.142 280 R CA 1.164 57.331 56.100 0.112 0.000 0.960 280 R CB 0.017 30.380 30.300 0.106 0.000 0.858 280 R HN 0.137 nan 8.270 nan 0.000 0.439 281 R N 1.103 121.655 120.500 0.086 0.000 2.070 281 R HA -0.150 4.189 4.340 -0.002 0.000 0.233 281 R C 2.427 178.775 176.300 0.079 0.000 1.137 281 R CA 1.877 58.020 56.100 0.072 0.000 0.945 281 R CB -1.069 29.273 30.300 0.071 0.000 0.845 281 R HN 0.562 nan 8.270 nan 0.000 0.430 282 I N -1.610 119.030 120.570 0.116 0.000 2.493 282 I HA -0.152 4.017 4.170 -0.002 0.000 0.254 282 I C 1.945 178.144 176.117 0.138 0.000 1.160 282 I CA 1.376 62.778 61.300 0.169 0.000 1.445 282 I CB -0.376 37.765 38.000 0.235 0.000 1.086 282 I HN -0.034 nan 8.210 nan 0.000 0.433 283 L N 0.469 121.758 121.223 0.110 0.000 2.156 283 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 283 L C 2.820 179.628 176.870 -0.103 0.000 1.095 283 L CA 1.132 55.960 54.840 -0.019 0.000 0.770 283 L CB -0.482 41.619 42.059 0.070 0.000 0.914 283 L HN 0.323 nan 8.230 nan 0.000 0.439 284 Q N -0.363 119.416 119.800 -0.036 0.000 2.079 284 Q HA -0.183 4.156 4.340 -0.002 0.000 0.200 284 Q C 2.092 178.042 176.000 -0.083 0.000 0.974 284 Q CA 1.122 56.893 55.803 -0.053 0.000 0.840 284 Q CB 0.004 28.735 28.738 -0.012 0.000 0.898 284 Q HN 0.436 nan 8.270 nan 0.000 0.430 285 E N 0.889 121.060 120.200 -0.050 0.000 2.051 285 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 285 E C 2.110 178.623 176.600 -0.146 0.000 0.991 285 E CA 0.764 57.138 56.400 -0.044 0.000 0.799 285 E CB -0.384 29.345 29.700 0.048 0.000 0.748 285 E HN 0.205 nan 8.360 nan 0.000 0.449 286 L N 1.207 122.282 121.223 -0.246 0.000 2.012 286 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 286 L C 2.228 178.783 176.870 -0.526 0.000 1.073 286 L CA 2.477 57.030 54.840 -0.479 0.000 0.748 286 L CB -1.090 40.473 42.059 -0.827 0.000 0.891 286 L HN 0.146 nan 8.230 nan 0.000 0.431 287 G N -2.008 106.552 108.800 -0.400 0.000 2.440 287 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 287 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 287 G C 1.436 176.169 174.900 -0.279 0.000 1.154 287 G CA 1.220 46.119 45.100 -0.335 0.000 0.767 287 G HN 0.453 nan 8.290 nan 0.000 0.552 288 T N 0.825 115.248 114.554 -0.217 0.000 2.701 288 T HA -0.060 4.289 4.350 -0.002 0.000 0.263 288 T C 2.378 176.965 174.700 -0.187 0.000 1.040 288 T CA 1.488 63.493 62.100 -0.158 0.000 1.147 288 T CB -0.182 68.627 68.868 -0.098 0.000 0.865 288 T HN 0.311 nan 8.240 nan 0.000 0.426 289 K N 1.316 121.575 120.400 -0.235 0.000 2.063 289 K HA 0.020 4.339 4.320 -0.002 0.000 0.208 289 K C 2.449 178.805 176.600 -0.408 0.000 1.048 289 K CA 1.341 57.493 56.287 -0.224 0.000 0.928 289 K CB -0.227 32.190 32.500 -0.137 0.000 0.713 289 K HN 0.268 nan 8.250 nan 0.000 0.442 290 A N 0.467 122.780 122.820 -0.845 0.000 2.169 290 A HA 0.160 4.479 4.320 -0.002 0.000 0.212 290 A C 1.332 178.734 177.584 -0.304 0.000 1.153 290 A CA 0.798 52.346 52.037 -0.814 0.000 0.756 290 A CB -0.340 18.010 19.000 -1.083 0.000 0.813 290 A HN 0.431 nan 8.150 nan 0.000 0.471 291 G N -1.137 107.516 108.800 -0.245 0.000 2.225 291 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.264 291 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.264 291 G C -0.106 174.712 174.900 -0.137 0.000 1.060 291 G CA 0.239 45.255 45.100 -0.140 0.000 0.833 291 G HN 0.900 nan 8.290 nan 0.000 0.498 292 V N 0.216 120.016 119.914 -0.190 0.000 2.409 292 V HA 0.417 4.536 4.120 -0.002 0.000 0.291 292 V C 0.501 176.509 176.094 -0.143 0.000 1.020 292 V CA -0.863 61.342 62.300 -0.159 0.000 0.848 292 V CB 1.813 33.511 31.823 -0.209 0.000 0.990 292 V HN 0.363 nan 8.190 nan 0.000 0.430 293 N N 4.390 123.035 118.700 -0.092 0.000 2.971 293 N HA 0.205 4.944 4.740 -0.002 0.000 0.294 293 N C 0.865 176.337 175.510 -0.064 0.000 1.210 293 N CA 0.182 53.187 53.050 -0.075 0.000 1.157 293 N CB -0.136 38.318 38.487 -0.054 0.000 1.450 293 N HN 0.692 nan 8.380 nan 0.000 0.527 294 I N -0.321 120.196 120.570 -0.089 0.000 2.133 294 I HA -0.119 4.050 4.170 -0.002 0.000 0.238 294 I C 1.000 177.099 176.117 -0.030 0.000 1.074 294 I CA 0.808 62.076 61.300 -0.053 0.000 1.342 294 I CB -0.059 37.874 38.000 -0.111 0.000 1.053 294 I HN 0.463 nan 8.210 nan 0.000 0.404 295 E N 2.242 122.415 120.200 -0.045 0.000 2.001 295 E HA 0.094 4.443 4.350 -0.002 0.000 0.279 295 E C 0.054 176.627 176.600 -0.045 0.000 1.045 295 E CA -0.347 56.032 56.400 -0.035 0.000 0.833 295 E CB 0.473 30.157 29.700 -0.028 0.000 1.077 295 E HN 0.276 nan 8.360 nan 0.000 0.397 296 T N 1.017 115.541 114.554 -0.050 0.000 2.701 296 T HA 0.063 4.412 4.350 -0.002 0.000 0.303 296 T C 1.306 175.971 174.700 -0.058 0.000 1.030 296 T CA -0.317 61.749 62.100 -0.057 0.000 1.010 296 T CB 1.270 70.097 68.868 -0.068 0.000 1.007 296 T HN 0.284 nan 8.240 nan 0.000 0.532 297 S N 0.055 115.720 115.700 -0.058 0.000 2.382 297 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 297 S C 1.811 176.372 174.600 -0.064 0.000 1.027 297 S CA 0.750 58.918 58.200 -0.052 0.000 0.991 297 S CB -0.585 62.587 63.200 -0.047 0.000 0.823 297 S HN 0.566 nan 8.310 nan 0.000 0.469 298 L N 1.538 122.709 121.223 -0.087 0.000 2.109 298 L HA 0.142 4.481 4.340 -0.002 0.000 0.207 298 L C 1.884 178.671 176.870 -0.139 0.000 1.086 298 L CA 1.421 56.192 54.840 -0.115 0.000 0.760 298 L CB -0.626 41.345 42.059 -0.147 0.000 0.910 298 L HN 0.275 nan 8.230 nan 0.000 0.437 299 L N -0.741 120.407 121.223 -0.125 0.000 2.141 299 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 299 L C 2.565 179.385 176.870 -0.084 0.000 1.094 299 L CA 1.226 55.990 54.840 -0.127 0.000 0.763 299 L CB -0.481 41.524 42.059 -0.091 0.000 0.908 299 L HN 0.303 nan 8.230 nan 0.000 0.437 300 K N 0.073 120.439 120.400 -0.056 0.000 2.026 300 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 300 K C 1.990 178.583 176.600 -0.012 0.000 1.048 300 K CA 1.310 57.581 56.287 -0.026 0.000 0.929 300 K CB 0.106 32.592 32.500 -0.022 0.000 0.713 300 K HN 0.149 nan 8.250 nan 0.000 0.439 301 E N 1.151 121.336 120.200 -0.025 0.000 2.110 301 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 301 E C 2.046 178.666 176.600 0.034 0.000 0.988 301 E CA 0.837 57.240 56.400 0.005 0.000 0.804 301 E CB -0.319 29.376 29.700 -0.007 0.000 0.745 301 E HN 0.404 nan 8.360 nan 0.000 0.458 302 L N 0.411 121.593 121.223 -0.068 0.000 1.994 302 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 302 L C 2.271 179.225 176.870 0.139 0.000 1.071 302 L CA 1.855 56.606 54.840 -0.148 0.000 0.745 302 L CB -0.263 41.488 42.059 -0.512 0.000 0.892 302 L HN 0.079 nan 8.230 nan 0.000 0.431 303 A N -0.652 122.204 122.820 0.060 0.000 1.929 303 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 303 A C 1.891 179.547 177.584 0.120 0.000 1.176 303 A CA 1.664 53.767 52.037 0.111 0.000 0.628 303 A CB -0.662 18.378 19.000 0.067 0.000 0.816 303 A HN 0.520 nan 8.150 nan 0.000 0.444 304 D N 0.462 120.914 120.400 0.088 0.000 2.104 304 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 304 D C 2.499 178.849 176.300 0.084 0.000 0.994 304 D CA 1.957 56.000 54.000 0.071 0.000 0.830 304 D CB -0.421 40.408 40.800 0.049 0.000 0.959 304 D HN 0.565 nan 8.370 nan 0.000 0.452 305 S N 0.728 116.506 115.700 0.129 0.000 2.399 305 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 305 S C 2.172 176.818 174.600 0.076 0.000 1.022 305 S CA 1.192 59.460 58.200 0.113 0.000 0.983 305 S CB -0.349 62.963 63.200 0.187 0.000 0.803 305 S HN 0.274 nan 8.310 nan 0.000 0.480 306 A N 1.926 124.839 122.820 0.154 0.000 1.898 306 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 306 A C 2.194 179.800 177.584 0.036 0.000 1.181 306 A CA 1.438 53.532 52.037 0.095 0.000 0.620 306 A CB -0.592 18.532 19.000 0.206 0.000 0.819 306 A HN 0.637 nan 8.150 nan 0.000 0.442 307 E N 0.213 120.445 120.200 0.052 0.000 2.072 307 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 307 E C 0.328 176.919 176.600 -0.015 0.000 0.982 307 E CA 0.265 56.676 56.400 0.018 0.000 0.803 307 E CB -0.148 29.576 29.700 0.040 0.000 0.755 307 E HN 0.541 nan 8.360 nan 0.000 0.453 311 G N 0.257 108.885 108.800 -0.286 0.000 3.075 311 G HA2 0.818 4.777 3.960 -0.002 0.000 0.156 311 G HA3 0.818 4.777 3.960 -0.002 0.000 0.156 311 G C -0.177 174.659 174.900 -0.106 0.000 1.403 311 G CA 0.320 45.182 45.100 -0.397 0.000 1.033 311 G HN 1.354 nan 8.290 nan 0.000 0.589 312 A N -2.458 120.458 122.820 0.161 0.000 2.606 312 A HA 0.869 5.188 4.320 -0.002 0.000 0.293 312 A C -0.324 177.427 177.584 0.279 0.000 1.082 312 A CA 0.180 52.363 52.037 0.243 0.000 0.685 312 A CB 1.510 20.721 19.000 0.351 0.000 1.284 312 A HN 1.977 nan 8.150 nan 0.000 0.408 313 G N -0.155 108.780 108.800 0.226 0.000 2.660 313 G HA2 0.822 4.781 3.960 -0.002 0.000 0.290 313 G HA3 0.822 4.781 3.960 -0.002 0.000 0.290 313 G C -1.222 173.773 174.900 0.158 0.000 1.432 313 G CA -0.112 45.109 45.100 0.202 0.000 0.807 313 G HN 1.398 nan 8.290 nan 0.000 0.485 314 K N -1.787 118.682 120.400 0.114 0.000 2.809 314 K HA 0.584 4.903 4.320 -0.002 0.000 0.293 314 K C -0.437 176.191 176.600 0.046 0.000 1.061 314 K CA -0.773 55.569 56.287 0.091 0.000 0.837 314 K CB 0.578 33.161 32.500 0.139 0.000 1.524 314 K HN 1.006 nan 8.250 nan 0.000 0.370 315 S N 0.086 115.813 115.700 0.045 0.000 2.593 315 S HA 0.271 4.740 4.470 -0.002 0.000 0.269 315 S C -0.097 174.548 174.600 0.073 0.000 1.334 315 S CA -0.544 57.674 58.200 0.029 0.000 1.015 315 S CB 1.227 64.448 63.200 0.036 0.000 0.912 315 S HN 0.588 nan 8.310 nan 0.000 0.541 316 S N 1.385 117.125 115.700 0.067 0.000 2.530 316 S HA 0.671 5.140 4.470 -0.002 0.000 0.322 316 S C 0.552 175.221 174.600 0.115 0.000 1.085 316 S CA 0.418 58.687 58.200 0.115 0.000 1.096 316 S CB -0.329 62.930 63.200 0.100 0.000 0.988 316 S HN 2.003 nan 8.310 nan 0.000 0.466 317 G N 3.798 112.661 108.800 0.105 0.000 2.578 317 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.232 317 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.232 317 G C 0.992 175.821 174.900 -0.119 0.000 1.176 317 G CA 0.528 45.615 45.100 -0.021 0.000 0.968 317 G HN 1.707 nan 8.290 nan 0.000 0.583 318 S N 0.956 116.593 115.700 -0.106 0.000 2.453 318 S HA 0.395 4.864 4.470 -0.002 0.000 0.231 318 S C 2.243 176.940 174.600 0.163 0.000 1.005 318 S CA 1.429 59.597 58.200 -0.054 0.000 0.949 318 S CB -0.523 62.660 63.200 -0.028 0.000 0.774 318 S HN 2.841 nan 8.310 nan 0.000 0.510 319 G N 0.750 109.608 108.800 0.096 0.000 2.645 319 G HA2 0.250 4.209 3.960 -0.002 0.000 0.239 319 G HA3 0.250 4.209 3.960 -0.002 0.000 0.239 319 G C 0.777 175.709 174.900 0.053 0.000 1.331 319 G CA 0.161 45.307 45.100 0.078 0.000 0.890 319 G HN 1.746 nan 8.290 nan 0.000 0.572 320 G N -2.063 106.749 108.800 0.020 0.000 2.184 320 G HA2 0.422 4.381 3.960 -0.002 0.000 0.264 320 G HA3 0.422 4.381 3.960 -0.002 0.000 0.264 320 G C 1.491 176.382 174.900 -0.014 0.000 0.975 320 G CA 1.024 46.126 45.100 0.003 0.000 0.642 320 G HN 3.133 nan 8.290 nan 0.000 0.536 321 G N -1.533 107.258 108.800 -0.016 0.000 2.439 321 G HA2 0.499 4.458 3.960 -0.002 0.000 0.186 321 G HA3 0.499 4.458 3.960 -0.002 0.000 0.186 321 G C -0.181 174.719 174.900 0.000 0.000 1.260 321 G CA 0.728 45.804 45.100 -0.041 0.000 1.020 321 G HN 1.264 nan 8.290 nan 0.000 0.470 322 D N -1.312 119.124 120.400 0.060 0.000 3.307 322 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 322 D C 0.561 176.979 176.300 0.197 0.000 1.363 322 D CA 1.466 55.598 54.000 0.220 0.000 1.100 322 D CB -1.291 39.612 40.800 0.172 0.000 0.616 322 D HN 0.924 nan 8.370 nan 0.000 0.719 323 C N 0.591 119.998 119.300 0.180 0.000 2.364 323 C HA 0.744 5.203 4.460 -0.002 0.000 0.356 323 C C 1.059 176.024 174.990 -0.042 0.000 1.201 323 C CA 0.182 59.245 59.018 0.075 0.000 2.227 323 C CB 0.914 28.688 27.740 0.058 0.000 2.387 323 C HN 0.595 nan 8.230 nan 0.000 0.546 324 G N 0.718 109.418 108.800 -0.166 0.000 2.473 324 G HA2 0.827 4.786 3.960 -0.002 0.000 0.321 324 G HA3 0.827 4.786 3.960 -0.002 0.000 0.321 324 G C -0.990 173.764 174.900 -0.244 0.000 1.200 324 G CA -0.540 44.436 45.100 -0.206 0.000 0.963 324 G HN 0.937 nan 8.290 nan 0.000 0.483 325 I N -2.234 118.237 120.570 -0.165 0.000 3.074 325 I HA 0.959 5.128 4.170 -0.002 0.000 0.310 325 I C -0.395 175.647 176.117 -0.125 0.000 1.153 325 I CA -1.475 59.664 61.300 -0.268 0.000 0.993 325 I CB 2.437 40.242 38.000 -0.325 0.000 1.237 325 I HN 0.833 nan 8.210 nan 0.000 0.443 326 A N 2.376 125.021 122.820 -0.291 0.000 2.612 326 A HA 0.832 5.151 4.320 -0.002 0.000 0.293 326 A C -1.995 175.440 177.584 -0.250 0.000 1.075 326 A CA -0.413 51.579 52.037 -0.076 0.000 0.680 326 A CB 1.465 20.576 19.000 0.185 0.000 1.279 326 A HN 0.593 nan 8.150 nan 0.000 0.411 327 F N 0.906 120.988 119.950 0.220 0.000 2.482 327 F HA 0.688 5.214 4.527 -0.001 0.000 0.331 327 F C 0.622 176.559 175.800 0.229 0.000 1.115 327 F CA -0.056 58.121 58.000 0.296 0.000 0.955 327 F CB 2.641 41.875 39.000 0.390 0.000 1.136 327 F HN 0.446 nan 8.300 nan 0.000 0.452 328 S N 2.188 118.092 115.700 0.340 0.000 2.542 328 S HA 0.339 4.808 4.470 -0.002 0.000 0.293 328 S C 0.697 175.400 174.600 0.171 0.000 1.089 328 S CA -0.870 57.414 58.200 0.140 0.000 0.961 328 S CB 2.161 65.365 63.200 0.008 0.000 1.062 328 S HN 0.513 nan 8.310 nan 0.000 0.483 329 K N 1.388 121.818 120.400 0.049 0.000 2.103 329 K HA -0.043 4.276 4.320 -0.002 0.000 0.207 329 K C 1.145 177.789 176.600 0.074 0.000 1.048 329 K CA 1.446 57.781 56.287 0.079 0.000 0.930 329 K CB -0.075 32.416 32.500 -0.014 0.000 0.716 329 K HN 0.842 nan 8.250 nan 0.000 0.444 330 T N -4.284 110.293 114.554 0.038 0.000 2.841 330 T HA 0.357 4.706 4.350 -0.002 0.000 0.296 330 T C 0.442 175.155 174.700 0.022 0.000 1.166 330 T CA -1.031 61.088 62.100 0.031 0.000 1.007 330 T CB 1.638 70.512 68.868 0.009 0.000 1.253 330 T HN -0.148 nan 8.240 nan 0.000 0.511 331 K N 0.215 120.630 120.400 0.026 0.000 2.057 331 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 331 K C 1.931 178.522 176.600 -0.015 0.000 1.049 331 K CA 1.734 58.033 56.287 0.020 0.000 0.931 331 K CB -0.196 32.322 32.500 0.030 0.000 0.714 331 K HN 0.583 nan 8.250 nan 0.000 0.440 332 E N 1.128 121.317 120.200 -0.018 0.000 2.085 332 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 332 E C 1.898 178.462 176.600 -0.061 0.000 0.994 332 E CA 1.055 57.434 56.400 -0.035 0.000 0.801 332 E CB -0.235 29.450 29.700 -0.026 0.000 0.743 332 E HN 0.222 nan 8.360 nan 0.000 0.453 333 L N -0.207 120.981 121.223 -0.060 0.000 2.217 333 L HA -0.061 4.278 4.340 -0.002 0.000 0.211 333 L C 2.259 179.048 176.870 -0.135 0.000 1.107 333 L CA 0.861 55.648 54.840 -0.088 0.000 0.783 333 L CB -0.381 41.634 42.059 -0.073 0.000 0.919 333 L HN 0.140 nan 8.230 nan 0.000 0.442 334 A N 0.115 122.863 122.820 -0.120 0.000 1.898 334 A HA -0.188 4.132 4.320 -0.002 0.000 0.216 334 A C 2.157 179.585 177.584 -0.260 0.000 1.181 334 A CA 1.397 53.324 52.037 -0.184 0.000 0.620 334 A CB -0.316 18.630 19.000 -0.091 0.000 0.819 334 A HN 0.430 nan 8.150 nan 0.000 0.442 335 E N -0.370 119.723 120.200 -0.178 0.000 2.106 335 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 335 E C 2.010 178.486 176.600 -0.206 0.000 0.984 335 E CA 1.327 57.616 56.400 -0.184 0.000 0.806 335 E CB -0.116 29.523 29.700 -0.102 0.000 0.750 335 E HN 0.386 nan 8.360 nan 0.000 0.458 336 K N 0.765 121.059 120.400 -0.176 0.000 2.057 336 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 336 K C 1.945 178.403 176.600 -0.237 0.000 1.049 336 K CA 0.518 56.707 56.287 -0.162 0.000 0.931 336 K CB -0.347 32.079 32.500 -0.123 0.000 0.714 336 K HN 0.017 nan 8.250 nan 0.000 0.440 337 L N 0.129 121.148 121.223 -0.339 0.000 2.017 337 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 337 L C 1.824 178.227 176.870 -0.778 0.000 1.073 337 L CA 1.565 56.080 54.840 -0.543 0.000 0.745 337 L CB -0.576 41.092 42.059 -0.652 0.000 0.894 337 L HN -0.037 nan 8.230 nan 0.000 0.432 338 V N 0.714 120.186 119.914 -0.736 0.000 2.332 338 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 338 V C 2.584 178.527 176.094 -0.251 0.000 1.055 338 V CA 2.077 64.013 62.300 -0.607 0.000 1.038 338 V CB -1.073 30.350 31.823 -0.666 0.000 0.651 338 V HN 0.686 nan 8.190 nan 0.000 0.450 339 N N -0.037 118.539 118.700 -0.207 0.000 2.120 339 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 339 N C 1.813 177.302 175.510 -0.035 0.000 1.024 339 N CA 1.484 54.480 53.050 -0.089 0.000 0.852 339 N CB 0.025 38.462 38.487 -0.084 0.000 1.003 339 N HN 0.459 nan 8.380 nan 0.000 0.424 340 E N 0.143 120.303 120.200 -0.066 0.000 2.072 340 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 340 E C 1.831 178.524 176.600 0.155 0.000 0.985 340 E CA 0.654 57.063 56.400 0.015 0.000 0.801 340 E CB -0.474 29.217 29.700 -0.015 0.000 0.750 340 E HN 0.513 nan 8.360 nan 0.000 0.452 341 W N 1.788 123.062 121.300 -0.044 0.000 2.355 341 W HA -0.110 4.549 4.660 -0.002 0.000 0.309 341 W C 2.104 178.612 176.519 -0.019 0.000 1.206 341 W CA 0.805 58.129 57.345 -0.034 0.000 1.284 341 W CB -0.978 28.459 29.460 -0.038 0.000 1.145 341 W HN 0.237 nan 8.180 nan 0.000 0.502 342 E N 0.027 120.366 120.200 0.232 0.000 2.153 342 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 342 E C 1.853 178.507 176.600 0.090 0.000 0.988 342 E CA 1.208 57.694 56.400 0.143 0.000 0.811 342 E CB -0.327 29.438 29.700 0.109 0.000 0.746 342 E HN 0.307 nan 8.360 nan 0.000 0.466 343 K N 0.369 120.814 120.400 0.076 0.000 2.365 343 K HA -0.021 4.298 4.320 -0.002 0.000 0.199 343 K C 1.681 178.306 176.600 0.042 0.000 1.045 343 K CA 0.518 56.834 56.287 0.048 0.000 0.962 343 K CB 0.142 32.664 32.500 0.037 0.000 0.759 343 K HN 0.149 nan 8.250 nan 0.000 0.469 344 L N -0.601 120.655 121.223 0.055 0.000 2.592 344 L HA 0.135 4.474 4.340 -0.002 0.000 0.227 344 L C 1.129 177.997 176.870 -0.002 0.000 1.127 344 L CA 0.278 55.133 54.840 0.025 0.000 0.884 344 L CB 0.229 42.306 42.059 0.030 0.000 1.065 344 L HN 0.396 nan 8.230 nan 0.000 0.457 345 G N 0.653 109.461 108.800 0.015 0.000 2.176 345 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.232 345 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.232 345 G C 0.239 175.127 174.900 -0.020 0.000 0.986 345 G CA -0.392 44.705 45.100 -0.006 0.000 0.643 345 G HN 0.229 nan 8.290 nan 0.000 0.522 346 I N 1.246 121.812 120.570 -0.006 0.000 2.529 346 I HA 0.261 4.430 4.170 -0.002 0.000 0.284 346 I C 0.822 177.004 176.117 0.110 0.000 1.082 346 I CA -0.121 61.164 61.300 -0.025 0.000 1.406 346 I CB 1.186 39.121 38.000 -0.108 0.000 1.405 346 I HN 0.070 nan 8.210 nan 0.000 0.548 347 K N 5.924 126.426 120.400 0.170 0.000 2.248 347 K HA 0.172 4.491 4.320 -0.002 0.000 0.281 347 K C -0.378 176.391 176.600 0.281 0.000 1.054 347 K CA -0.639 55.811 56.287 0.272 0.000 0.903 347 K CB 0.507 33.259 32.500 0.421 0.000 1.077 347 K HN 0.495 nan 8.250 nan 0.000 0.474 348 H N 4.554 123.731 119.070 0.179 0.000 2.803 348 H HA 0.150 4.705 4.556 -0.002 0.000 0.330 348 H C -0.940 174.438 175.328 0.084 0.000 1.057 348 H CA 0.099 56.255 56.048 0.181 0.000 1.458 348 H CB 0.405 30.269 29.762 0.171 0.000 1.470 348 H HN 0.470 nan 8.280 nan 0.000 0.560 349 L N 8.405 129.453 121.223 -0.292 0.000 2.356 349 L HA 0.318 4.657 4.340 -0.002 0.000 0.264 349 L C -2.202 174.391 176.870 -0.461 0.000 1.029 349 L CA -2.133 52.483 54.840 -0.373 0.000 0.897 349 L CB 1.271 43.121 42.059 -0.349 0.000 1.256 349 L HN 0.583 nan 8.230 nan 0.000 0.444 350 P HA -0.136 nan 4.420 nan 0.000 0.259 350 P C -0.916 176.386 177.300 0.004 0.000 1.163 350 P CA 0.755 63.707 63.100 -0.246 0.000 0.760 350 P CB 0.114 31.765 31.700 -0.081 0.000 0.762 351 F N 4.795 124.744 119.950 -0.002 0.000 2.546 351 F HA 0.616 5.142 4.527 -0.002 0.000 0.320 351 F C -0.271 175.657 175.800 0.212 0.000 1.076 351 F CA -0.320 57.713 58.000 0.054 0.000 0.928 351 F CB 1.488 40.568 39.000 0.134 0.000 1.189 351 F HN 0.445 nan 8.300 nan 0.000 0.465 352 H N 1.281 119.718 119.070 -1.054 0.000 3.085 352 H HA 0.224 4.779 4.556 -0.002 0.000 0.356 352 H C -1.321 173.342 175.328 -1.109 0.000 1.178 352 H CA -1.024 54.528 56.048 -0.827 0.000 1.214 352 H CB 0.551 30.174 29.762 -0.232 0.000 1.881 352 H HN 0.544 nan 8.280 nan 0.000 0.538 353 T N 2.224 116.441 114.554 -0.562 0.000 2.819 353 T HA 0.117 4.466 4.350 -0.002 0.000 0.282 353 T C 1.180 175.775 174.700 -0.175 0.000 1.013 353 T CA 1.041 62.995 62.100 -0.244 0.000 1.159 353 T CB 0.048 69.039 68.868 0.205 0.000 1.007 353 T HN 0.673 nan 8.240 nan 0.000 0.514 354 G N 3.199 111.871 108.800 -0.214 0.000 2.467 354 G HA2 0.524 4.483 3.960 -0.002 0.000 0.257 354 G HA3 0.524 4.483 3.960 -0.002 0.000 0.257 354 G C -0.276 174.652 174.900 0.047 0.000 1.227 354 G CA -0.793 44.237 45.100 -0.116 0.000 0.835 354 G HN 0.540 nan 8.290 nan 0.000 0.556 355 R N 0.830 121.455 120.500 0.209 0.000 2.621 355 R HA 0.310 4.649 4.340 -0.002 0.000 0.284 355 R C -0.897 175.523 176.300 0.200 0.000 0.998 355 R CA -0.885 55.309 56.100 0.157 0.000 0.895 355 R CB 1.693 32.059 30.300 0.109 0.000 1.195 355 R HN 0.343 nan 8.270 nan 0.000 0.450 356 V N 3.211 123.195 119.914 0.116 0.000 2.585 356 V HA 0.028 4.147 4.120 -0.002 0.000 0.296 356 V C 0.323 176.426 176.094 0.015 0.000 1.035 356 V CA 0.304 62.653 62.300 0.082 0.000 1.084 356 V CB 0.499 32.342 31.823 0.034 0.000 0.953 356 V HN 0.556 nan 8.190 nan 0.000 0.483 357 Q N 5.061 124.841 119.800 -0.032 0.000 2.320 357 Q HA 0.597 4.936 4.340 -0.002 0.000 0.268 357 Q C -1.091 174.873 176.000 -0.059 0.000 1.023 357 Q CA -0.212 55.546 55.803 -0.075 0.000 0.744 357 Q CB 2.316 30.958 28.738 -0.160 0.000 1.246 357 Q HN 0.664 nan 8.270 nan 0.000 0.462 358 I N 2.765 123.310 120.570 -0.042 0.000 2.382 358 I HA 0.348 4.517 4.170 -0.002 0.000 0.285 358 I C -0.347 175.749 176.117 -0.036 0.000 1.007 358 I CA -0.576 60.705 61.300 -0.032 0.000 1.142 358 I CB 1.598 39.585 38.000 -0.022 0.000 1.289 358 I HN 0.515 nan 8.210 nan 0.000 0.453 359 T N 0.838 115.369 114.554 -0.038 0.000 2.841 359 T HA 0.400 4.749 4.350 -0.002 0.000 0.285 359 T C 0.098 174.778 174.700 -0.033 0.000 0.991 359 T CA -0.774 61.304 62.100 -0.037 0.000 0.966 359 T CB 1.837 70.680 68.868 -0.042 0.000 0.962 359 T HN 0.541 nan 8.240 nan 0.000 0.438 360 E N 1.838 122.018 120.200 -0.032 0.000 2.394 360 E HA 0.281 4.630 4.350 -0.002 0.000 0.191 360 E C 0.890 177.472 176.600 -0.031 0.000 1.044 360 E CA -0.548 55.832 56.400 -0.032 0.000 0.939 360 E CB 0.365 30.044 29.700 -0.035 0.000 1.089 360 E HN 0.844 nan 8.360 nan 0.000 0.456 361 G N 0.000 108.782 108.800 -0.030 0.000 5.446 361 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 361 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 361 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925