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 3hrd_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKDYQVLGKN KVKVDSLEKV MGTAKFAADY SFPDMLYAGV FRSTVPHARI DATA SEQUENCE VSLDLSKARA IDGVEAVLDY HAIPGKNRFG IIIKDEPCLV DDKVRRYGDA DATA SEQUENCE IAVVAAQTPD LVQEALDAIT IEYEELEGIF TMERALEEDS PAIHGDTNIH DATA SEQUENCE QVKHLEYGDV DAAFKQCDIV VEDTYSTHRL THMFIEPDAG VSYYDNEGML DATA SEQUENCE TVVVSTQNPH YDRGEVAGML ALPNSKVRII QATTGGGFGG KLDLSVQCHC DATA SEQUENCE ALLTYHTKKP VKMVRSREES TTVSSKRHPM TMHCKTGATK DGRLQAVQVE DATA SEQUENCE MFGDTGAYAS YGPAVITRAT VHCMGPYVVP NVRVDAKFVY TNNPMSGAFR DATA SEQUENCE GFGVPQASVC HEGQMNALAK ALGMDPIDIR ILNAHQVGAK LATGQVLENS DATA SEQUENCE VGLIETLEKA REKAVEVMGY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 2 G C 0.000 174.796 174.900 -0.174 0.000 0.946 2 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 3 K N 0.445 120.704 120.400 -0.235 0.000 6.739 3 K HA -0.194 4.139 4.320 0.022 0.000 0.734 3 K C -0.726 175.539 176.600 -0.559 0.000 2.222 3 K CA 0.798 56.815 56.287 -0.450 0.000 1.670 3 K CB 0.118 32.203 32.500 -0.691 0.000 1.867 3 K HN 0.651 nan 8.250 nan 0.000 0.308 4 D N 3.447 123.637 120.400 -0.351 0.000 2.470 4 D HA 0.101 4.754 4.640 0.022 0.000 0.226 4 D C -0.632 175.563 176.300 -0.174 0.000 1.196 4 D CA -0.078 53.796 54.000 -0.210 0.000 0.979 4 D CB 0.167 40.905 40.800 -0.103 0.000 1.059 4 D HN 0.151 nan 8.370 nan 0.000 0.515 5 Y N 1.443 121.744 120.300 0.002 0.000 2.346 5 Y HA 0.079 4.642 4.550 0.022 0.000 0.330 5 Y C 1.804 177.705 175.900 0.002 0.000 1.178 5 Y CA -0.390 57.711 58.100 0.002 0.000 1.331 5 Y CB 1.006 39.467 38.460 0.002 0.000 1.253 5 Y HN 0.408 nan 8.280 nan 0.000 0.529 6 Q N 1.457 121.366 119.800 0.181 0.000 2.050 6 Q HA -0.121 4.233 4.340 0.022 0.000 0.202 6 Q C 0.880 176.928 176.000 0.079 0.000 0.980 6 Q CA 2.781 58.642 55.803 0.095 0.000 0.840 6 Q CB 0.082 28.862 28.738 0.070 0.000 0.898 6 Q HN 0.716 nan 8.270 nan 0.000 0.424 7 V N -3.254 116.706 119.914 0.076 0.000 3.408 7 V HA 0.280 4.413 4.120 0.022 0.000 0.263 7 V C 0.600 176.706 176.094 0.021 0.000 1.503 7 V CA -0.545 61.779 62.300 0.040 0.000 1.046 7 V CB -0.029 31.803 31.823 0.015 0.000 0.851 7 V HN 0.101 nan 8.190 nan 0.000 0.435 8 L N 3.073 124.289 121.223 -0.012 0.000 2.514 8 L HA 0.562 4.916 4.340 0.022 0.000 0.280 8 L C 1.529 178.391 176.870 -0.014 0.000 1.223 8 L CA 2.377 57.141 54.840 -0.126 0.000 0.864 8 L CB 0.564 42.310 42.059 -0.522 0.000 1.118 8 L HN 0.678 nan 8.230 nan 0.000 0.494 9 G N 2.233 111.015 108.800 -0.030 0.000 2.284 9 G HA2 -0.283 3.690 3.960 0.022 0.000 0.247 9 G HA3 -0.283 3.690 3.960 0.022 0.000 0.247 9 G C 0.565 175.481 174.900 0.027 0.000 1.012 9 G CA 0.246 45.360 45.100 0.023 0.000 0.618 9 G HN 0.552 nan 8.290 nan 0.000 0.521 10 K N 1.064 121.479 120.400 0.026 0.000 2.382 10 K HA 0.219 4.552 4.320 0.022 0.000 0.275 10 K C -0.040 176.568 176.600 0.014 0.000 1.009 10 K CA -0.259 56.042 56.287 0.024 0.000 0.970 10 K CB 0.232 32.747 32.500 0.025 0.000 0.934 10 K HN 0.167 nan 8.250 nan 0.000 0.479 11 N N 3.639 122.348 118.700 0.015 0.000 3.193 11 N HA -0.008 4.746 4.740 0.022 0.000 0.312 11 N C -0.584 174.933 175.510 0.011 0.000 1.261 11 N CA 0.324 53.381 53.050 0.013 0.000 1.208 11 N CB 0.143 38.639 38.487 0.015 0.000 1.471 11 N HN 0.177 nan 8.380 nan 0.000 0.548 12 K N 0.437 120.842 120.400 0.008 0.000 2.401 12 K HA 0.151 4.484 4.320 0.022 0.000 0.278 12 K C 0.302 176.906 176.600 0.006 0.000 1.018 12 K CA -0.384 55.907 56.287 0.007 0.000 0.981 12 K CB 1.316 33.818 32.500 0.003 0.000 0.933 12 K HN -0.031 nan 8.250 nan 0.000 0.477 13 V N 4.326 124.244 119.914 0.007 0.000 2.599 13 V HA -0.075 4.059 4.120 0.022 0.000 0.300 13 V C 0.859 176.956 176.094 0.005 0.000 1.034 13 V CA 0.175 62.480 62.300 0.008 0.000 1.115 13 V CB -0.053 31.774 31.823 0.008 0.000 0.934 13 V HN 0.567 nan 8.190 nan 0.000 0.485 14 K N 3.197 123.600 120.400 0.006 0.000 2.485 14 K HA 0.042 4.375 4.320 0.022 0.000 0.277 14 K C 1.219 177.819 176.600 0.000 0.000 0.990 14 K CA 0.066 56.355 56.287 0.003 0.000 0.994 14 K CB 0.742 33.246 32.500 0.006 0.000 0.906 14 K HN 0.671 nan 8.250 nan 0.000 0.488 15 V N -0.619 119.293 119.914 -0.004 0.000 3.026 15 V HA -0.172 3.961 4.120 0.022 0.000 0.265 15 V C 0.966 177.054 176.094 -0.010 0.000 1.121 15 V CA 1.892 64.189 62.300 -0.006 0.000 1.142 15 V CB -0.625 31.192 31.823 -0.009 0.000 0.730 15 V HN 0.913 nan 8.190 nan 0.000 0.503 16 D N -1.467 118.927 120.400 -0.010 0.000 2.469 16 D HA 0.142 4.795 4.640 0.022 0.000 0.215 16 D C 1.657 177.952 176.300 -0.007 0.000 1.154 16 D CA 0.595 54.584 54.000 -0.017 0.000 0.832 16 D CB 0.376 41.158 40.800 -0.030 0.000 1.008 16 D HN 0.393 nan 8.370 nan 0.000 0.506 17 S N 0.413 116.115 115.700 0.004 0.000 2.406 17 S HA -0.021 4.462 4.470 0.022 0.000 0.228 17 S C 1.675 176.284 174.600 0.016 0.000 1.020 17 S CA 0.119 58.329 58.200 0.016 0.000 0.965 17 S CB -0.115 63.096 63.200 0.018 0.000 0.798 17 S HN 0.220 nan 8.310 nan 0.000 0.488 18 L N 2.456 123.683 121.223 0.007 0.000 1.989 18 L HA -0.174 4.179 4.340 0.022 0.000 0.211 18 L C 1.875 178.749 176.870 0.007 0.000 1.071 18 L CA 1.984 56.828 54.840 0.006 0.000 0.749 18 L CB -0.746 41.314 42.059 0.001 0.000 0.890 18 L HN 0.167 nan 8.230 nan 0.000 0.431 19 E N -0.371 119.827 120.200 -0.002 0.000 2.153 19 E HA -0.202 4.161 4.350 0.022 0.000 0.194 19 E C 2.078 178.690 176.600 0.019 0.000 0.988 19 E CA 1.401 57.797 56.400 -0.006 0.000 0.811 19 E CB -0.250 29.429 29.700 -0.035 0.000 0.746 19 E HN 0.507 nan 8.360 nan 0.000 0.466 20 K N 0.409 120.830 120.400 0.035 0.000 2.062 20 K HA -0.058 4.275 4.320 0.022 0.000 0.205 20 K C 2.202 178.847 176.600 0.075 0.000 1.051 20 K CA 1.442 57.781 56.287 0.086 0.000 0.941 20 K CB -0.100 32.460 32.500 0.100 0.000 0.719 20 K HN 0.213 nan 8.250 nan 0.000 0.440 21 V N -1.608 118.335 119.914 0.048 0.000 3.041 21 V HA -0.024 4.109 4.120 0.022 0.000 0.260 21 V C 1.701 177.813 176.094 0.031 0.000 1.105 21 V CA 0.980 63.303 62.300 0.038 0.000 1.125 21 V CB -0.216 31.624 31.823 0.029 0.000 0.730 21 V HN 0.153 nan 8.190 nan 0.000 0.479 22 M N 0.782 120.398 119.600 0.027 0.000 2.509 22 M HA 0.386 4.880 4.480 0.022 0.000 0.250 22 M C 1.833 178.145 176.300 0.021 0.000 1.132 22 M CA 0.904 56.214 55.300 0.018 0.000 1.080 22 M CB -0.570 32.035 32.600 0.008 0.000 1.408 22 M HN 0.732 nan 8.290 nan 0.000 0.484 23 G N 1.008 109.830 108.800 0.037 0.000 2.148 23 G HA2 -0.294 3.679 3.960 0.022 0.000 0.254 23 G HA3 -0.294 3.679 3.960 0.022 0.000 0.254 23 G C 0.872 175.790 174.900 0.030 0.000 0.981 23 G CA 0.996 46.123 45.100 0.045 0.000 0.670 23 G HN 0.502 nan 8.290 nan 0.000 0.528 24 T N -2.475 112.086 114.554 0.012 0.000 3.051 24 T HA 0.605 4.968 4.350 0.022 0.000 0.255 24 T C 1.527 176.203 174.700 -0.039 0.000 1.085 24 T CA 1.336 63.424 62.100 -0.020 0.000 1.109 24 T CB 0.287 69.138 68.868 -0.029 0.000 0.921 24 T HN 1.699 nan 8.240 nan 0.000 0.488 25 A N 1.988 124.795 122.820 -0.021 0.000 2.546 25 A HA 0.335 4.668 4.320 0.022 0.000 0.243 25 A C 0.170 177.695 177.584 -0.098 0.000 1.063 25 A CA -0.001 51.981 52.037 -0.092 0.000 0.757 25 A CB -0.073 18.867 19.000 -0.099 0.000 0.991 25 A HN 0.515 nan 8.150 nan 0.000 0.503 26 K N 2.416 122.699 120.400 -0.196 0.000 2.293 26 K HA 0.443 4.776 4.320 0.022 0.000 0.267 26 K C -1.267 175.269 176.600 -0.107 0.000 1.010 26 K CA -0.006 56.190 56.287 -0.152 0.000 0.875 26 K CB 1.097 33.348 32.500 -0.415 0.000 1.106 26 K HN 0.607 nan 8.250 nan 0.000 0.450 27 F N 0.567 120.566 119.950 0.082 0.000 2.370 27 F HA 0.173 4.713 4.527 0.022 0.000 0.319 27 F C 1.733 177.672 175.800 0.233 0.000 1.129 27 F CA -0.219 57.856 58.000 0.125 0.000 1.109 27 F CB 0.871 39.910 39.000 0.065 0.000 1.262 27 F HN 0.634 nan 8.300 nan 0.000 0.534 28 A N 1.689 124.710 122.820 0.335 0.000 1.915 28 A HA -0.279 4.055 4.320 0.022 0.000 0.220 28 A C 2.174 179.938 177.584 0.300 0.000 1.198 28 A CA 2.417 54.607 52.037 0.255 0.000 0.647 28 A CB -1.524 17.535 19.000 0.099 0.000 0.825 28 A HN 0.869 nan 8.150 nan 0.000 0.456 29 A N -0.763 122.201 122.820 0.239 0.000 2.172 29 A HA -0.076 4.258 4.320 0.022 0.000 0.216 29 A C 1.325 179.016 177.584 0.178 0.000 1.154 29 A CA 1.532 53.682 52.037 0.188 0.000 0.701 29 A CB -0.418 18.666 19.000 0.141 0.000 0.789 29 A HN 0.506 nan 8.150 nan 0.000 0.465 30 D N -1.643 118.880 120.400 0.204 0.000 2.349 30 D HA 0.077 4.731 4.640 0.022 0.000 0.224 30 D C -0.426 175.848 176.300 -0.043 0.000 1.029 30 D CA 0.356 54.401 54.000 0.074 0.000 0.879 30 D CB -0.100 40.729 40.800 0.049 0.000 0.906 30 D HN 0.561 nan 8.370 nan 0.000 0.528 31 Y N 0.573 120.836 120.300 -0.062 0.000 2.308 31 Y HA 0.318 4.881 4.550 0.022 0.000 0.329 31 Y C 0.628 176.332 175.900 -0.326 0.000 1.111 31 Y CA -0.085 57.877 58.100 -0.231 0.000 1.179 31 Y CB 1.391 39.773 38.460 -0.130 0.000 1.201 31 Y HN -0.347 nan 8.280 nan 0.000 0.483 32 S N 3.235 118.648 115.700 -0.478 0.000 2.540 32 S HA 0.675 5.158 4.470 0.022 0.000 0.275 32 S C -1.556 172.598 174.600 -0.743 0.000 1.123 32 S CA -0.819 57.140 58.200 -0.401 0.000 0.907 32 S CB 1.083 64.177 63.200 -0.177 0.000 1.081 32 S HN 0.408 nan 8.310 nan 0.000 0.476 33 F N 1.149 121.066 119.950 -0.056 0.000 2.603 33 F HA 0.584 5.124 4.527 0.022 0.000 0.317 33 F C -2.526 173.238 175.800 -0.061 0.000 1.066 33 F CA -2.277 55.669 58.000 -0.090 0.000 0.941 33 F CB 0.846 39.742 39.000 -0.174 0.000 1.291 33 F HN 0.263 nan 8.300 nan 0.000 0.472 34 P HA 0.178 nan 4.420 nan 0.000 0.271 34 P C -0.500 176.848 177.300 0.080 0.000 1.216 34 P CA 0.418 63.568 63.100 0.082 0.000 0.771 34 P CB 0.383 32.121 31.700 0.064 0.000 0.864 35 D N -0.622 119.816 120.400 0.063 0.000 3.079 35 D HA -0.181 4.472 4.640 0.022 0.000 0.214 35 D C 0.273 176.602 176.300 0.048 0.000 1.145 35 D CA 0.721 54.754 54.000 0.056 0.000 0.958 35 D CB -1.277 39.552 40.800 0.049 0.000 1.117 35 D HN 0.455 nan 8.370 nan 0.000 0.416 36 M N 1.149 120.773 119.600 0.040 0.000 2.248 36 M HA 0.170 4.663 4.480 0.022 0.000 0.345 36 M C -0.181 176.050 176.300 -0.115 0.000 1.243 36 M CA 0.461 55.749 55.300 -0.020 0.000 1.090 36 M CB 0.433 33.020 32.600 -0.022 0.000 1.683 36 M HN 0.046 nan 8.290 nan 0.000 0.450 37 L N 4.535 125.691 121.223 -0.112 0.000 2.358 37 L HA 0.490 4.843 4.340 0.022 0.000 0.268 37 L C -1.209 175.520 176.870 -0.234 0.000 1.032 37 L CA -1.030 53.769 54.840 -0.068 0.000 0.805 37 L CB 1.259 43.339 42.059 0.035 0.000 1.253 37 L HN 0.617 nan 8.230 nan 0.000 0.452 38 Y N 0.147 120.488 120.300 0.069 0.000 2.420 38 Y HA 0.684 5.247 4.550 0.022 0.000 0.334 38 Y C 0.265 176.202 175.900 0.062 0.000 1.094 38 Y CA -0.629 57.511 58.100 0.067 0.000 1.126 38 Y CB 1.914 40.408 38.460 0.058 0.000 1.217 38 Y HN 0.553 nan 8.280 nan 0.000 0.462 39 A N 0.966 123.897 122.820 0.186 0.000 2.413 39 A HA 0.941 5.275 4.320 0.022 0.000 0.307 39 A C -0.414 177.239 177.584 0.116 0.000 1.087 39 A CA -0.226 51.888 52.037 0.127 0.000 0.750 39 A CB 1.415 20.470 19.000 0.092 0.000 1.296 39 A HN 0.904 nan 8.150 nan 0.000 0.423 40 G N -0.933 107.917 108.800 0.083 0.000 2.694 40 G HA2 0.608 4.582 3.960 0.022 0.000 0.290 40 G HA3 0.608 4.582 3.960 0.022 0.000 0.290 40 G C -1.698 173.220 174.900 0.029 0.000 1.386 40 G CA -0.507 44.633 45.100 0.067 0.000 0.872 40 G HN 1.068 nan 8.290 nan 0.000 0.475 41 V N 0.434 120.357 119.914 0.015 0.000 2.604 41 V HA 0.503 4.636 4.120 0.022 0.000 0.305 41 V C -1.081 175.034 176.094 0.035 0.000 1.043 41 V CA -0.729 61.553 62.300 -0.030 0.000 0.888 41 V CB 1.746 33.509 31.823 -0.100 0.000 0.995 41 V HN 0.673 nan 8.190 nan 0.000 0.429 42 F N 5.539 125.456 119.950 -0.054 0.000 2.404 42 F HA 0.618 5.159 4.527 0.023 0.000 0.358 42 F C 0.444 176.234 175.800 -0.017 0.000 1.120 42 F CA -0.180 57.807 58.000 -0.022 0.000 1.144 42 F CB 0.372 39.364 39.000 -0.013 0.000 1.133 42 F HN 0.428 nan 8.300 nan 0.000 0.495 43 R N 3.107 123.242 120.500 -0.608 0.000 2.778 43 R HA 0.458 4.812 4.340 0.022 0.000 0.277 43 R C -0.328 175.646 176.300 -0.543 0.000 0.977 43 R CA -1.026 54.823 56.100 -0.419 0.000 0.950 43 R CB 1.709 31.844 30.300 -0.275 0.000 1.165 43 R HN 0.734 nan 8.270 nan 0.000 0.474 44 S N -0.343 115.189 115.700 -0.279 0.000 2.568 44 S HA -0.010 4.473 4.470 0.022 0.000 0.282 44 S C 0.915 175.220 174.600 -0.492 0.000 1.338 44 S CA -0.089 57.997 58.200 -0.190 0.000 1.045 44 S CB 0.983 64.136 63.200 -0.078 0.000 0.873 44 S HN 0.786 nan 8.310 nan 0.000 0.516 45 T N -1.448 112.900 114.554 -0.344 0.000 3.085 45 T HA 0.371 4.734 4.350 0.022 0.000 0.264 45 T C 0.364 175.037 174.700 -0.045 0.000 1.019 45 T CA 0.112 62.040 62.100 -0.288 0.000 0.910 45 T CB -0.742 68.113 68.868 -0.022 0.000 1.059 45 T HN 1.018 nan 8.240 nan 0.000 0.542 46 V N -1.308 118.448 119.914 -0.264 0.000 2.864 46 V HA 0.669 4.802 4.120 0.022 0.000 0.314 46 V C -2.081 173.990 176.094 -0.037 0.000 1.073 46 V CA -2.430 59.758 62.300 -0.187 0.000 0.956 46 V CB 2.213 33.720 31.823 -0.525 0.000 1.023 46 V HN -0.188 nan 8.190 nan 0.000 0.435 47 P HA 0.024 nan 4.420 nan 0.000 0.219 47 P C 0.214 177.565 177.300 0.085 0.000 1.154 47 P CA 1.139 64.330 63.100 0.151 0.000 0.826 47 P CB 0.338 32.230 31.700 0.321 0.000 0.795 48 H N -0.822 118.209 119.070 -0.065 0.000 3.181 48 H HA 0.591 5.161 4.556 0.023 0.000 0.331 48 H C -1.585 173.701 175.328 -0.069 0.000 0.988 48 H CA -0.680 55.312 56.048 -0.094 0.000 1.449 48 H CB 1.310 30.993 29.762 -0.132 0.000 1.749 48 H HN 0.084 nan 8.280 nan 0.000 0.501 49 A N 4.650 127.490 122.820 0.033 0.000 2.581 49 A HA 0.384 4.717 4.320 0.022 0.000 0.294 49 A C -1.399 176.230 177.584 0.076 0.000 1.035 49 A CA -0.861 51.171 52.037 -0.008 0.000 0.684 49 A CB 1.493 20.505 19.000 0.020 0.000 1.282 49 A HN 0.700 nan 8.150 nan 0.000 0.417 50 R N 0.250 120.786 120.500 0.061 0.000 2.500 50 R HA 0.599 4.952 4.340 0.022 0.000 0.277 50 R C -0.723 175.661 176.300 0.141 0.000 1.026 50 R CA -0.489 55.656 56.100 0.074 0.000 1.058 50 R CB 1.035 31.349 30.300 0.023 0.000 1.078 50 R HN 0.618 nan 8.270 nan 0.000 0.509 51 I N 2.877 123.512 120.570 0.109 0.000 2.301 51 I HA 0.019 4.202 4.170 0.022 0.000 0.292 51 I C 1.275 177.410 176.117 0.029 0.000 1.046 51 I CA -0.244 61.093 61.300 0.063 0.000 1.282 51 I CB 1.524 39.556 38.000 0.054 0.000 1.409 51 I HN 0.491 nan 8.210 nan 0.000 0.484 52 V N 4.257 124.172 119.914 0.003 0.000 2.323 52 V HA -0.087 4.046 4.120 0.022 0.000 0.244 52 V C 0.910 176.999 176.094 -0.008 0.000 1.041 52 V CA 1.301 63.604 62.300 0.005 0.000 1.025 52 V CB -0.385 31.441 31.823 0.004 0.000 0.656 52 V HN 0.885 nan 8.190 nan 0.000 0.451 53 S N -0.604 115.070 115.700 -0.044 0.000 2.556 53 S HA 0.727 5.210 4.470 0.022 0.000 0.271 53 S C -1.434 173.117 174.600 -0.082 0.000 1.135 53 S CA -0.658 57.516 58.200 -0.044 0.000 0.858 53 S CB 2.537 65.712 63.200 -0.042 0.000 1.114 53 S HN 0.176 nan 8.310 nan 0.000 0.468 54 L N 1.884 123.068 121.223 -0.065 0.000 2.482 54 L HA 0.704 5.057 4.340 0.022 0.000 0.269 54 L C -1.846 174.964 176.870 -0.101 0.000 0.967 54 L CA -0.159 54.620 54.840 -0.101 0.000 0.851 54 L CB 1.825 43.850 42.059 -0.057 0.000 1.242 54 L HN 0.934 nan 8.230 nan 0.000 0.404 55 D N 4.239 124.555 120.400 -0.140 0.000 2.349 55 D HA 0.423 5.076 4.640 0.022 0.000 0.232 55 D C 0.193 176.403 176.300 -0.150 0.000 1.071 55 D CA -0.147 53.782 54.000 -0.118 0.000 0.832 55 D CB 1.117 41.859 40.800 -0.097 0.000 1.086 55 D HN 0.632 nan 8.370 nan 0.000 0.504 56 L N 2.661 123.812 121.223 -0.119 0.000 2.766 56 L HA 0.088 4.441 4.340 0.022 0.000 0.242 56 L C 2.140 178.959 176.870 -0.085 0.000 1.136 56 L CA -0.014 54.754 54.840 -0.119 0.000 0.933 56 L CB 0.014 42.013 42.059 -0.101 0.000 1.241 56 L HN 0.377 nan 8.230 nan 0.000 0.522 57 S N 0.583 116.240 115.700 -0.072 0.000 2.359 57 S HA -0.221 4.262 4.470 0.022 0.000 0.224 57 S C 1.875 176.446 174.600 -0.048 0.000 1.035 57 S CA 1.096 59.263 58.200 -0.055 0.000 1.018 57 S CB -0.232 62.939 63.200 -0.048 0.000 0.876 57 S HN 0.374 nan 8.310 nan 0.000 0.448 58 K N 1.525 121.894 120.400 -0.051 0.000 2.148 58 K HA 0.128 4.461 4.320 0.022 0.000 0.204 58 K C 2.483 179.061 176.600 -0.037 0.000 1.050 58 K CA 1.031 57.294 56.287 -0.040 0.000 0.942 58 K CB -0.457 32.020 32.500 -0.039 0.000 0.724 58 K HN 0.536 nan 8.250 nan 0.000 0.446 59 A N 1.397 124.187 122.820 -0.050 0.000 1.929 59 A HA -0.107 4.226 4.320 0.022 0.000 0.216 59 A C 1.991 179.558 177.584 -0.028 0.000 1.176 59 A CA 0.986 52.999 52.037 -0.040 0.000 0.628 59 A CB -0.229 18.735 19.000 -0.061 0.000 0.816 59 A HN 0.168 nan 8.150 nan 0.000 0.444 60 R N -0.446 120.033 120.500 -0.035 0.000 2.148 60 R HA 0.010 4.363 4.340 0.022 0.000 0.227 60 R C 2.176 178.465 176.300 -0.019 0.000 1.103 60 R CA 0.986 57.069 56.100 -0.028 0.000 0.983 60 R CB -0.322 29.956 30.300 -0.037 0.000 0.874 60 R HN 0.484 nan 8.270 nan 0.000 0.451 61 A N 0.982 123.790 122.820 -0.020 0.000 2.168 61 A HA 0.039 4.372 4.320 0.022 0.000 0.215 61 A C 0.940 178.520 177.584 -0.008 0.000 1.152 61 A CA 0.256 52.284 52.037 -0.015 0.000 0.716 61 A CB -0.190 18.800 19.000 -0.017 0.000 0.794 61 A HN 0.117 nan 8.150 nan 0.000 0.465 62 I N 1.477 122.044 120.570 -0.006 0.000 2.587 62 I HA -0.023 4.161 4.170 0.022 0.000 0.284 62 I C -0.001 176.120 176.117 0.006 0.000 1.134 62 I CA -0.220 61.080 61.300 0.001 0.000 1.410 62 I CB 0.387 38.389 38.000 0.004 0.000 1.392 62 I HN 0.161 nan 8.210 nan 0.000 0.545 63 D N 5.872 126.276 120.400 0.006 0.000 2.412 63 D HA 0.121 4.774 4.640 0.022 0.000 0.257 63 D C 0.891 177.200 176.300 0.016 0.000 1.217 63 D CA 1.219 55.225 54.000 0.010 0.000 0.897 63 D CB 0.924 41.729 40.800 0.008 0.000 1.132 63 D HN 0.911 nan 8.370 nan 0.000 0.493 64 G N 2.494 111.307 108.800 0.021 0.000 2.296 64 G HA2 -0.197 3.776 3.960 0.022 0.000 0.188 64 G HA3 -0.197 3.776 3.960 0.022 0.000 0.188 64 G C 0.087 175.011 174.900 0.040 0.000 1.000 64 G CA -0.044 45.076 45.100 0.032 0.000 0.672 64 G HN 0.522 nan 8.290 nan 0.000 0.483 65 V N 2.415 122.347 119.914 0.030 0.000 2.364 65 V HA 0.433 4.566 4.120 0.022 0.000 0.272 65 V C 1.082 177.191 176.094 0.026 0.000 1.036 65 V CA -0.388 61.931 62.300 0.032 0.000 0.880 65 V CB 1.553 33.388 31.823 0.021 0.000 0.991 65 V HN 0.278 nan 8.190 nan 0.000 0.460 66 E N 3.318 123.539 120.200 0.035 0.000 2.190 66 E HA 0.268 4.631 4.350 0.022 0.000 0.191 66 E C 0.627 177.237 176.600 0.016 0.000 0.978 66 E CA 0.775 57.192 56.400 0.029 0.000 0.839 66 E CB 0.683 30.409 29.700 0.043 0.000 0.787 66 E HN 0.741 nan 8.360 nan 0.000 0.473 67 A N 0.250 123.080 122.820 0.017 0.000 2.589 67 A HA 0.547 4.880 4.320 0.022 0.000 0.296 67 A C -1.306 176.275 177.584 -0.004 0.000 1.062 67 A CA -0.578 51.457 52.037 -0.004 0.000 0.686 67 A CB 1.902 20.906 19.000 0.007 0.000 1.282 67 A HN -0.072 nan 8.150 nan 0.000 0.404 68 V N 2.923 122.820 119.914 -0.028 0.000 2.498 68 V HA 0.421 4.555 4.120 0.022 0.000 0.283 68 V C -0.757 175.313 176.094 -0.040 0.000 1.015 68 V CA -0.075 62.209 62.300 -0.027 0.000 0.867 68 V CB 0.851 32.650 31.823 -0.039 0.000 1.025 68 V HN 0.750 nan 8.190 nan 0.000 0.441 69 L N 4.158 125.369 121.223 -0.020 0.000 2.333 69 L HA 0.844 5.198 4.340 0.022 0.000 0.269 69 L C -0.366 176.519 176.870 0.026 0.000 1.010 69 L CA -0.678 54.153 54.840 -0.014 0.000 0.818 69 L CB 2.077 44.136 42.059 0.000 0.000 1.306 69 L HN 0.665 nan 8.230 nan 0.000 0.430 70 D N -0.694 119.729 120.400 0.038 0.000 2.689 70 D HA 0.139 4.792 4.640 0.022 0.000 0.255 70 D C 0.698 177.043 176.300 0.075 0.000 1.113 70 D CA -0.656 53.394 54.000 0.083 0.000 1.115 70 D CB 0.236 41.094 40.800 0.098 0.000 1.334 70 D HN 0.569 nan 8.370 nan 0.000 0.621 71 Y N -0.882 119.404 120.300 -0.023 0.000 2.298 71 Y HA -0.202 4.361 4.550 0.023 0.000 0.287 71 Y C 1.788 177.645 175.900 -0.071 0.000 1.164 71 Y CA 1.560 59.627 58.100 -0.054 0.000 1.229 71 Y CB -1.041 37.352 38.460 -0.110 0.000 0.977 71 Y HN 0.361 nan 8.280 nan 0.000 0.538 72 H N 0.588 119.322 119.070 -0.559 0.000 2.489 72 H HA 0.026 4.596 4.556 0.023 0.000 0.293 72 H C 2.181 177.451 175.328 -0.096 0.000 1.066 72 H CA 1.083 56.879 56.048 -0.420 0.000 1.305 72 H CB -0.225 29.286 29.762 -0.419 0.000 1.386 72 H HN 0.618 nan 8.280 nan 0.000 0.551 73 A N 0.892 123.765 122.820 0.088 0.000 2.167 73 A HA 0.085 4.419 4.320 0.022 0.000 0.214 73 A C 1.255 179.037 177.584 0.329 0.000 1.151 73 A CA -0.127 52.050 52.037 0.234 0.000 0.735 73 A CB -0.301 18.788 19.000 0.147 0.000 0.802 73 A HN 0.153 nan 8.150 nan 0.000 0.467 74 I N 1.602 122.280 120.570 0.180 0.000 2.452 74 I HA 0.096 4.279 4.170 0.022 0.000 0.287 74 I C -0.950 175.207 176.117 0.067 0.000 1.079 74 I CA -1.378 59.990 61.300 0.114 0.000 1.387 74 I CB 1.335 39.416 38.000 0.135 0.000 1.404 74 I HN 0.167 nan 8.210 nan 0.000 0.522 75 P HA 0.051 nan 4.420 nan 0.000 0.226 75 P C 0.753 178.035 177.300 -0.030 0.000 1.161 75 P CA 0.577 63.661 63.100 -0.027 0.000 0.804 75 P CB 0.624 32.252 31.700 -0.121 0.000 0.829 76 G N 0.973 109.744 108.800 -0.048 0.000 3.134 76 G HA2 0.332 4.305 3.960 0.022 0.000 0.158 76 G HA3 0.332 4.305 3.960 0.022 0.000 0.158 76 G C -0.347 174.547 174.900 -0.009 0.000 1.334 76 G CA -0.459 44.623 45.100 -0.030 0.000 1.001 76 G HN 0.203 nan 8.290 nan 0.000 0.600 77 K N -0.619 119.759 120.400 -0.036 0.000 2.107 77 K HA 0.408 4.742 4.320 0.022 0.000 0.251 77 K C -0.673 175.859 176.600 -0.113 0.000 1.012 77 K CA -0.482 55.736 56.287 -0.116 0.000 0.920 77 K CB 1.243 33.600 32.500 -0.239 0.000 1.033 77 K HN 0.313 nan 8.250 nan 0.000 0.478 78 N N 0.481 119.072 118.700 -0.181 0.000 2.433 78 N HA 0.104 4.857 4.740 0.022 0.000 0.270 78 N C -1.376 173.989 175.510 -0.241 0.000 1.354 78 N CA -0.345 52.676 53.050 -0.048 0.000 0.889 78 N CB 0.465 39.008 38.487 0.093 0.000 1.285 78 N HN 0.408 nan 8.380 nan 0.000 0.503 79 R N 0.538 120.587 120.500 -0.751 0.000 2.538 79 R HA 0.446 4.799 4.340 0.022 0.000 0.292 79 R C -1.358 174.343 176.300 -0.998 0.000 1.008 79 R CA -0.314 55.456 56.100 -0.550 0.000 0.896 79 R CB 0.525 30.659 30.300 -0.277 0.000 1.187 79 R HN 0.048 nan 8.270 nan 0.000 0.440 80 F N -0.434 119.497 119.950 -0.032 0.000 2.706 80 F HA 0.819 5.360 4.527 0.022 0.000 0.328 80 F C 0.529 176.334 175.800 0.008 0.000 1.123 80 F CA -0.887 57.101 58.000 -0.021 0.000 0.978 80 F CB 2.601 41.569 39.000 -0.053 0.000 1.404 80 F HN 0.576 nan 8.300 nan 0.000 0.497 81 G N 0.312 109.283 108.800 0.285 0.000 2.282 81 G HA2 0.255 4.228 3.960 0.022 0.000 0.274 81 G HA3 0.255 4.228 3.960 0.022 0.000 0.274 81 G C -0.495 174.501 174.900 0.160 0.000 1.718 81 G CA -0.726 44.475 45.100 0.169 0.000 0.927 81 G HN 0.682 nan 8.290 nan 0.000 0.733 82 I N 1.087 121.616 120.570 -0.068 0.000 2.226 82 I HA 0.011 4.195 4.170 0.022 0.000 0.245 82 I C 1.996 177.964 176.117 -0.248 0.000 1.100 82 I CA 1.791 62.852 61.300 -0.399 0.000 1.374 82 I CB -0.124 37.411 38.000 -0.775 0.000 1.057 82 I HN 0.607 nan 8.210 nan 0.000 0.413 83 I N -1.035 119.415 120.570 -0.200 0.000 3.570 83 I HA 0.114 4.298 4.170 0.022 0.000 0.270 83 I C -0.003 176.102 176.117 -0.020 0.000 1.162 83 I CA -0.086 61.145 61.300 -0.115 0.000 1.413 83 I CB 0.404 38.319 38.000 -0.142 0.000 1.437 83 I HN -0.229 nan 8.210 nan 0.000 0.457 84 I N 2.468 123.046 120.570 0.013 0.000 2.378 84 I HA 0.216 4.399 4.170 0.022 0.000 0.291 84 I C -0.039 176.105 176.117 0.046 0.000 0.992 84 I CA -0.656 60.674 61.300 0.050 0.000 1.154 84 I CB 1.415 39.483 38.000 0.114 0.000 1.315 84 I HN 0.052 nan 8.210 nan 0.000 0.448 85 K N 5.130 125.546 120.400 0.026 0.000 2.449 85 K HA 0.057 4.390 4.320 0.022 0.000 0.237 85 K C 0.470 177.071 176.600 0.002 0.000 1.265 85 K CA 0.038 56.326 56.287 0.001 0.000 1.193 85 K CB -0.318 32.151 32.500 -0.052 0.000 1.515 85 K HN 0.531 nan 8.250 nan 0.000 0.259 86 D N -0.952 119.470 120.400 0.037 0.000 2.433 86 D HA -0.003 4.650 4.640 0.022 0.000 0.211 86 D C -0.273 176.143 176.300 0.194 0.000 1.114 86 D CA -0.157 53.875 54.000 0.053 0.000 0.837 86 D CB 0.405 41.123 40.800 -0.137 0.000 0.984 86 D HN 0.194 nan 8.370 nan 0.000 0.505 87 E N 1.948 122.180 120.200 0.053 0.000 2.175 87 E HA 0.355 4.718 4.350 0.022 0.000 0.278 87 E C -2.411 174.199 176.600 0.016 0.000 0.969 87 E CA -2.027 54.271 56.400 -0.171 0.000 0.796 87 E CB 2.272 31.800 29.700 -0.286 0.000 1.104 87 E HN 0.144 nan 8.360 nan 0.000 0.395 88 P HA 0.061 nan 4.420 nan 0.000 0.280 88 P C 0.090 177.518 177.300 0.214 0.000 1.272 88 P CA -0.437 62.746 63.100 0.139 0.000 0.819 88 P CB 1.466 33.223 31.700 0.094 0.000 1.122 89 C N 1.020 120.511 119.300 0.317 0.000 2.538 89 C HA 0.319 4.792 4.460 0.022 0.000 0.281 89 C C 0.658 175.794 174.990 0.245 0.000 1.320 89 C CA 0.206 59.312 59.018 0.146 0.000 1.714 89 C CB -1.109 26.725 27.740 0.158 0.000 2.095 89 C HN 0.374 nan 8.230 nan 0.000 0.497 90 L N 1.300 122.669 121.223 0.243 0.000 2.410 90 L HA 0.461 4.814 4.340 0.022 0.000 0.270 90 L C -0.469 176.491 176.870 0.150 0.000 0.983 90 L CA -0.672 54.303 54.840 0.225 0.000 0.822 90 L CB 1.950 44.152 42.059 0.239 0.000 1.285 90 L HN -0.148 nan 8.230 nan 0.000 0.409 91 V N 2.832 122.819 119.914 0.121 0.000 2.644 91 V HA -0.118 4.015 4.120 0.022 0.000 0.305 91 V C 0.379 176.396 176.094 -0.129 0.000 1.053 91 V CA 0.814 63.141 62.300 0.044 0.000 1.186 91 V CB 0.655 32.535 31.823 0.096 0.000 0.895 91 V HN 0.963 nan 8.190 nan 0.000 0.490 92 D N 2.831 123.035 120.400 -0.327 0.000 3.161 92 D HA -0.011 4.643 4.640 0.022 0.000 0.287 92 D C 1.417 177.466 176.300 -0.418 0.000 1.343 92 D CA 0.615 54.116 54.000 -0.832 0.000 1.070 92 D CB -0.526 39.590 40.800 -1.140 0.000 1.188 92 D HN 0.531 nan 8.370 nan 0.000 0.409 93 D N 0.943 121.198 120.400 -0.241 0.000 2.103 93 D HA -0.077 4.576 4.640 0.022 0.000 0.199 93 D C 0.478 176.748 176.300 -0.050 0.000 0.978 93 D CA 1.320 55.250 54.000 -0.116 0.000 0.829 93 D CB 0.006 40.761 40.800 -0.075 0.000 0.981 93 D HN 0.595 nan 8.370 nan 0.000 0.464 94 K N -1.575 118.813 120.400 -0.021 0.000 2.660 94 K HA 0.424 4.757 4.320 0.022 0.000 0.285 94 K C -1.541 175.101 176.600 0.070 0.000 0.997 94 K CA -0.966 55.339 56.287 0.030 0.000 0.861 94 K CB 1.534 34.045 32.500 0.018 0.000 1.469 94 K HN -0.173 nan 8.250 nan 0.000 0.395 95 V N 2.596 122.577 119.914 0.111 0.000 2.555 95 V HA 0.215 4.348 4.120 0.022 0.000 0.286 95 V C 0.778 176.931 176.094 0.097 0.000 1.044 95 V CA -0.072 62.300 62.300 0.120 0.000 1.026 95 V CB 0.807 32.702 31.823 0.120 0.000 0.981 95 V HN 0.762 nan 8.190 nan 0.000 0.480 96 R N 3.353 123.863 120.500 0.017 0.000 2.446 96 R HA 0.289 4.642 4.340 0.022 0.000 0.254 96 R C 0.364 176.548 176.300 -0.195 0.000 0.918 96 R CA -0.139 55.839 56.100 -0.202 0.000 1.069 96 R CB 0.669 30.698 30.300 -0.451 0.000 1.194 96 R HN 0.825 nan 8.270 nan 0.000 0.534 97 R N -1.591 118.900 120.500 -0.014 0.000 2.733 97 R HA 0.204 4.557 4.340 0.022 0.000 0.272 97 R C -1.562 174.816 176.300 0.130 0.000 1.029 97 R CA -0.918 55.222 56.100 0.065 0.000 0.888 97 R CB 0.573 30.942 30.300 0.114 0.000 1.251 97 R HN -0.129 nan 8.270 nan 0.000 0.464 98 Y N 0.722 121.055 120.300 0.056 0.000 2.359 98 Y HA 0.373 4.936 4.550 0.023 0.000 0.330 98 Y C 1.237 177.164 175.900 0.045 0.000 1.143 98 Y CA 1.716 59.834 58.100 0.031 0.000 1.318 98 Y CB 1.115 39.592 38.460 0.029 0.000 1.234 98 Y HN 0.996 nan 8.280 nan 0.000 0.522 99 G N 3.462 111.988 108.800 -0.456 0.000 2.141 99 G HA2 -0.277 3.696 3.960 0.022 0.000 0.242 99 G HA3 -0.277 3.696 3.960 0.022 0.000 0.242 99 G C -0.276 174.591 174.900 -0.056 0.000 0.982 99 G CA -0.026 44.931 45.100 -0.238 0.000 0.662 99 G HN 0.684 nan 8.290 nan 0.000 0.527 100 D N 1.043 121.434 120.400 -0.014 0.000 2.455 100 D HA 0.498 5.151 4.640 0.022 0.000 0.241 100 D C 0.929 177.263 176.300 0.056 0.000 1.138 100 D CA 0.930 54.982 54.000 0.087 0.000 0.877 100 D CB 1.035 41.913 40.800 0.130 0.000 1.187 100 D HN 0.726 nan 8.370 nan 0.000 0.451 101 A N 3.867 126.748 122.820 0.101 0.000 2.396 101 A HA 0.236 4.569 4.320 0.022 0.000 0.279 101 A C 1.206 178.865 177.584 0.125 0.000 1.165 101 A CA -0.122 51.974 52.037 0.098 0.000 0.824 101 A CB 0.015 19.135 19.000 0.200 0.000 1.100 101 A HN 0.680 nan 8.150 nan 0.000 0.516 102 I N 1.264 121.918 120.570 0.140 0.000 3.300 102 I HA 0.296 4.480 4.170 0.022 0.000 0.279 102 I C 1.110 177.336 176.117 0.182 0.000 1.172 102 I CA 0.934 62.358 61.300 0.206 0.000 1.431 102 I CB 0.263 38.458 38.000 0.326 0.000 1.240 102 I HN 0.652 nan 8.210 nan 0.000 0.453 103 A N 0.652 123.574 122.820 0.170 0.000 2.587 103 A HA 0.717 5.051 4.320 0.022 0.000 0.293 103 A C -1.055 176.540 177.584 0.020 0.000 1.087 103 A CA -0.456 51.635 52.037 0.090 0.000 0.692 103 A CB 1.675 20.714 19.000 0.064 0.000 1.291 103 A HN -0.034 nan 8.150 nan 0.000 0.407 104 V N -1.482 118.420 119.914 -0.019 0.000 2.864 104 V HA 0.945 5.079 4.120 0.022 0.000 0.314 104 V C -0.694 175.404 176.094 0.007 0.000 1.073 104 V CA -0.803 61.467 62.300 -0.049 0.000 0.956 104 V CB 1.389 33.150 31.823 -0.102 0.000 1.023 104 V HN 0.898 nan 8.190 nan 0.000 0.435 105 V N 1.727 121.655 119.914 0.024 0.000 2.789 105 V HA 0.923 5.056 4.120 0.022 0.000 0.311 105 V C 0.165 176.295 176.094 0.060 0.000 1.073 105 V CA -0.016 62.308 62.300 0.040 0.000 0.921 105 V CB 1.830 33.682 31.823 0.049 0.000 1.009 105 V HN 1.470 nan 8.190 nan 0.000 0.426 106 A N 3.113 125.971 122.820 0.062 0.000 2.343 106 A HA 1.020 5.354 4.320 0.022 0.000 0.308 106 A C -0.344 177.290 177.584 0.084 0.000 1.092 106 A CA 0.021 52.105 52.037 0.080 0.000 0.751 106 A CB 1.595 20.638 19.000 0.073 0.000 1.203 106 A HN 1.608 nan 8.150 nan 0.000 0.452 107 A N 1.279 124.171 122.820 0.119 0.000 2.583 107 A HA 0.627 4.961 4.320 0.022 0.000 0.289 107 A C 0.303 177.996 177.584 0.181 0.000 1.151 107 A CA -0.451 51.657 52.037 0.119 0.000 0.695 107 A CB 0.544 19.602 19.000 0.097 0.000 1.290 107 A HN 0.743 nan 8.150 nan 0.000 0.419 108 Q N -0.345 119.546 119.800 0.151 0.000 2.291 108 Q HA 0.020 4.373 4.340 0.022 0.000 0.205 108 Q C 0.443 176.598 176.000 0.258 0.000 0.970 108 Q CA 1.576 57.492 55.803 0.189 0.000 0.876 108 Q CB -0.175 28.630 28.738 0.112 0.000 0.935 108 Q HN 0.882 nan 8.270 nan 0.000 0.455 109 T N -4.908 109.728 114.554 0.137 0.000 2.868 109 T HA 0.275 4.638 4.350 0.022 0.000 0.306 109 T C -2.638 171.970 174.700 -0.152 0.000 1.224 109 T CA -1.927 60.107 62.100 -0.110 0.000 1.012 109 T CB 2.042 70.845 68.868 -0.108 0.000 1.221 109 T HN -0.347 nan 8.240 nan 0.000 0.499 110 P HA -0.042 nan 4.420 nan 0.000 0.216 110 P C 1.015 178.274 177.300 -0.067 0.000 1.150 110 P CA 0.943 63.938 63.100 -0.174 0.000 0.837 110 P CB 0.065 31.622 31.700 -0.239 0.000 0.786 111 D N -0.938 119.415 120.400 -0.079 0.000 2.144 111 D HA -0.080 4.573 4.640 0.022 0.000 0.200 111 D C 2.005 178.301 176.300 -0.006 0.000 0.978 111 D CA 0.985 54.965 54.000 -0.033 0.000 0.833 111 D CB -0.433 40.346 40.800 -0.036 0.000 0.961 111 D HN 0.186 nan 8.370 nan 0.000 0.470 112 L N 0.393 121.616 121.223 -0.001 0.000 2.056 112 L HA -0.137 4.217 4.340 0.022 0.000 0.207 112 L C 2.605 179.496 176.870 0.036 0.000 1.078 112 L CA 0.494 55.346 54.840 0.021 0.000 0.749 112 L CB -0.364 41.714 42.059 0.032 0.000 0.901 112 L HN -0.081 nan 8.230 nan 0.000 0.433 113 V N -0.314 119.629 119.914 0.048 0.000 2.255 113 V HA -0.347 3.786 4.120 0.022 0.000 0.247 113 V C 2.523 178.651 176.094 0.057 0.000 1.051 113 V CA 2.062 64.400 62.300 0.064 0.000 1.018 113 V CB -0.476 31.398 31.823 0.086 0.000 0.641 113 V HN 0.446 nan 8.190 nan 0.000 0.445 114 Q N 0.171 119.998 119.800 0.046 0.000 2.096 114 Q HA -0.243 4.111 4.340 0.022 0.000 0.204 114 Q C 2.179 178.208 176.000 0.049 0.000 0.982 114 Q CA 2.246 58.078 55.803 0.048 0.000 0.850 114 Q CB -0.418 28.340 28.738 0.033 0.000 0.901 114 Q HN 0.716 nan 8.270 nan 0.000 0.422 115 E N -1.163 119.059 120.200 0.035 0.000 2.077 115 E HA -0.207 4.157 4.350 0.022 0.000 0.193 115 E C 1.705 178.325 176.600 0.033 0.000 0.989 115 E CA 0.996 57.414 56.400 0.030 0.000 0.800 115 E CB -0.184 29.529 29.700 0.020 0.000 0.746 115 E HN 0.459 nan 8.360 nan 0.000 0.452 116 A N 0.918 123.759 122.820 0.035 0.000 1.877 116 A HA -0.157 4.176 4.320 0.022 0.000 0.216 116 A C 2.180 179.787 177.584 0.037 0.000 1.186 116 A CA 1.117 53.170 52.037 0.026 0.000 0.620 116 A CB -0.657 18.360 19.000 0.029 0.000 0.822 116 A HN 0.266 nan 8.150 nan 0.000 0.443 117 L N -0.410 120.863 121.223 0.084 0.000 2.017 117 L HA -0.202 4.152 4.340 0.022 0.000 0.208 117 L C 2.002 178.975 176.870 0.172 0.000 1.073 117 L CA 1.503 56.446 54.840 0.172 0.000 0.745 117 L CB -0.763 41.410 42.059 0.191 0.000 0.894 117 L HN 0.298 nan 8.230 nan 0.000 0.432 118 D N 0.262 120.730 120.400 0.112 0.000 2.218 118 D HA -0.134 4.520 4.640 0.022 0.000 0.204 118 D C 2.049 178.386 176.300 0.061 0.000 0.976 118 D CA 1.411 55.469 54.000 0.096 0.000 0.853 118 D CB 0.082 40.921 40.800 0.065 0.000 0.939 118 D HN 0.346 nan 8.370 nan 0.000 0.481 119 A N 0.133 122.968 122.820 0.025 0.000 2.178 119 A HA 0.108 4.442 4.320 0.022 0.000 0.211 119 A C 1.175 178.721 177.584 -0.063 0.000 1.157 119 A CA -0.134 51.896 52.037 -0.011 0.000 0.780 119 A CB -0.071 18.919 19.000 -0.015 0.000 0.828 119 A HN 0.112 nan 8.150 nan 0.000 0.476 120 I N 1.817 122.317 120.570 -0.117 0.000 2.441 120 I HA 0.209 4.392 4.170 0.022 0.000 0.287 120 I C 0.605 176.553 176.117 -0.282 0.000 1.049 120 I CA -0.049 61.065 61.300 -0.311 0.000 1.381 120 I CB 1.413 38.993 38.000 -0.701 0.000 1.409 120 I HN 0.282 nan 8.210 nan 0.000 0.523 121 T N 4.983 119.389 114.554 -0.247 0.000 2.924 121 T HA 0.803 5.167 4.350 0.022 0.000 0.291 121 T C -0.569 174.019 174.700 -0.188 0.000 1.045 121 T CA -0.762 61.255 62.100 -0.138 0.000 1.015 121 T CB 2.510 71.334 68.868 -0.072 0.000 1.103 121 T HN 0.556 nan 8.240 nan 0.000 0.496 122 I N -0.029 120.469 120.570 -0.121 0.000 3.004 122 I HA 0.548 4.731 4.170 0.022 0.000 0.305 122 I C -1.839 174.133 176.117 -0.243 0.000 1.312 122 I CA -0.778 60.396 61.300 -0.210 0.000 0.992 122 I CB 2.360 40.203 38.000 -0.261 0.000 1.282 122 I HN 0.974 nan 8.210 nan 0.000 0.449 123 E N 4.858 124.889 120.200 -0.282 0.000 2.218 123 E HA 0.416 4.779 4.350 0.022 0.000 0.263 123 E C -2.052 174.422 176.600 -0.210 0.000 0.879 123 E CA -0.471 55.822 56.400 -0.178 0.000 0.762 123 E CB 1.455 31.117 29.700 -0.063 0.000 1.166 123 E HN 0.489 nan 8.360 nan 0.000 0.415 124 Y N 1.538 121.870 120.300 0.053 0.000 2.453 124 Y HA 0.302 4.865 4.550 0.023 0.000 0.326 124 Y C 0.357 176.273 175.900 0.026 0.000 1.186 124 Y CA -0.786 57.341 58.100 0.044 0.000 1.200 124 Y CB 1.395 39.886 38.460 0.051 0.000 1.247 124 Y HN 0.463 nan 8.280 nan 0.000 0.482 125 E N 1.964 122.280 120.200 0.193 0.000 2.256 125 E HA 0.166 4.530 4.350 0.022 0.000 0.243 125 E C -1.222 175.416 176.600 0.064 0.000 0.925 125 E CA -0.342 56.113 56.400 0.092 0.000 0.748 125 E CB 0.390 30.119 29.700 0.048 0.000 1.206 125 E HN 0.689 nan 8.360 nan 0.000 0.428 126 E N 3.613 123.848 120.200 0.058 0.000 2.366 126 E HA 0.109 4.472 4.350 0.022 0.000 0.266 126 E C 0.048 176.616 176.600 -0.053 0.000 1.015 126 E CA 0.224 56.625 56.400 0.002 0.000 0.906 126 E CB 1.090 30.798 29.700 0.013 0.000 0.979 126 E HN 0.451 nan 8.360 nan 0.000 0.443 127 L N 1.743 122.883 121.223 -0.138 0.000 2.440 127 L HA 0.284 4.638 4.340 0.022 0.000 0.262 127 L C 0.696 177.500 176.870 -0.110 0.000 1.072 127 L CA -0.766 53.941 54.840 -0.222 0.000 0.798 127 L CB 0.552 42.252 42.059 -0.600 0.000 1.307 127 L HN 0.552 nan 8.230 nan 0.000 0.475 128 E N 0.379 120.538 120.200 -0.070 0.000 2.299 128 E HA 0.171 4.535 4.350 0.022 0.000 0.272 128 E C -0.244 176.384 176.600 0.047 0.000 1.043 128 E CA -0.449 55.955 56.400 0.006 0.000 0.895 128 E CB 1.028 30.729 29.700 0.001 0.000 1.011 128 E HN 0.660 nan 8.360 nan 0.000 0.432 129 G N 5.473 114.260 108.800 -0.021 0.000 2.349 129 G HA2 0.329 4.302 3.960 0.022 0.000 0.281 129 G HA3 0.329 4.302 3.960 0.022 0.000 0.281 129 G C -0.148 174.336 174.900 -0.695 0.000 1.182 129 G CA -0.542 44.376 45.100 -0.304 0.000 0.899 129 G HN 0.586 nan 8.290 nan 0.000 0.455 130 I N 2.242 122.339 120.570 -0.789 0.000 2.315 130 I HA 0.270 4.454 4.170 0.022 0.000 0.291 130 I C -0.199 175.408 176.117 -0.851 0.000 1.006 130 I CA -0.395 60.547 61.300 -0.598 0.000 1.265 130 I CB 1.212 39.031 38.000 -0.301 0.000 1.387 130 I HN 0.458 nan 8.210 nan 0.000 0.475 131 F N 2.585 122.526 119.950 -0.016 0.000 2.798 131 F HA 0.124 4.664 4.527 0.022 0.000 0.328 131 F C 0.943 176.731 175.800 -0.020 0.000 1.098 131 F CA -0.352 57.636 58.000 -0.021 0.000 1.172 131 F CB 0.464 39.451 39.000 -0.022 0.000 1.072 131 F HN 0.347 nan 8.300 nan 0.000 0.555 132 T N -3.005 111.601 114.554 0.085 0.000 2.893 132 T HA 0.411 4.775 4.350 0.022 0.000 0.291 132 T C 0.836 175.539 174.700 0.005 0.000 1.028 132 T CA -0.642 61.486 62.100 0.046 0.000 0.995 132 T CB 1.859 70.749 68.868 0.037 0.000 1.051 132 T HN 0.046 nan 8.240 nan 0.000 0.470 133 M N 0.587 120.181 119.600 -0.011 0.000 2.296 133 M HA -0.031 4.463 4.480 0.022 0.000 0.265 133 M C 1.725 177.997 176.300 -0.047 0.000 1.064 133 M CA 1.332 56.618 55.300 -0.023 0.000 1.109 133 M CB -0.434 32.142 32.600 -0.040 0.000 1.396 133 M HN 0.679 nan 8.290 nan 0.000 0.430 134 E N 0.382 120.546 120.200 -0.061 0.000 2.051 134 E HA -0.197 4.167 4.350 0.022 0.000 0.192 134 E C 1.953 178.536 176.600 -0.028 0.000 0.991 134 E CA 1.207 57.570 56.400 -0.063 0.000 0.799 134 E CB -0.281 29.387 29.700 -0.054 0.000 0.748 134 E HN 0.218 nan 8.360 nan 0.000 0.449 135 R N 0.820 121.311 120.500 -0.015 0.000 2.092 135 R HA 0.077 4.431 4.340 0.022 0.000 0.231 135 R C 1.934 178.231 176.300 -0.006 0.000 1.119 135 R CA 1.493 57.588 56.100 -0.009 0.000 0.970 135 R CB -0.763 29.532 30.300 -0.008 0.000 0.864 135 R HN 0.168 nan 8.270 nan 0.000 0.440 136 A N 0.483 123.299 122.820 -0.006 0.000 1.933 136 A HA -0.078 4.255 4.320 0.022 0.000 0.218 136 A C 2.155 179.762 177.584 0.039 0.000 1.175 136 A CA 1.452 53.497 52.037 0.013 0.000 0.628 136 A CB -0.554 18.462 19.000 0.027 0.000 0.814 136 A HN 0.362 nan 8.150 nan 0.000 0.444 137 L N -0.414 120.829 121.223 0.033 0.000 2.395 137 L HA -0.017 4.336 4.340 0.022 0.000 0.218 137 L C 0.430 177.324 176.870 0.039 0.000 1.130 137 L CA 0.104 54.973 54.840 0.049 0.000 0.826 137 L CB -0.349 41.734 42.059 0.041 0.000 0.941 137 L HN 0.395 nan 8.230 nan 0.000 0.451 138 E N 0.726 120.940 120.200 0.023 0.000 2.328 138 E HA -0.101 4.262 4.350 0.022 0.000 0.265 138 E C 0.693 177.309 176.600 0.027 0.000 1.057 138 E CA -0.153 56.259 56.400 0.020 0.000 0.916 138 E CB 0.877 30.584 29.700 0.011 0.000 0.993 138 E HN 0.024 nan 8.360 nan 0.000 0.446 139 E N 2.883 123.102 120.200 0.031 0.000 2.401 139 E HA -0.190 4.174 4.350 0.022 0.000 0.199 139 E C 1.009 177.625 176.600 0.026 0.000 1.023 139 E CA 1.144 57.564 56.400 0.034 0.000 0.859 139 E CB 0.075 29.796 29.700 0.035 0.000 0.780 139 E HN 0.546 nan 8.360 nan 0.000 0.523 140 D N -0.843 119.569 120.400 0.020 0.000 2.349 140 D HA -0.056 4.598 4.640 0.022 0.000 0.215 140 D C 0.330 176.638 176.300 0.013 0.000 1.016 140 D CA 0.286 54.295 54.000 0.015 0.000 0.870 140 D CB -0.569 40.238 40.800 0.012 0.000 0.917 140 D HN 0.071 nan 8.370 nan 0.000 0.524 141 S N 1.262 116.971 115.700 0.015 0.000 2.576 141 S HA 0.320 4.804 4.470 0.022 0.000 0.276 141 S C -2.145 172.466 174.600 0.018 0.000 1.339 141 S CA -1.149 57.058 58.200 0.012 0.000 1.039 141 S CB 0.866 64.070 63.200 0.007 0.000 0.902 141 S HN 0.015 nan 8.310 nan 0.000 0.516 142 P HA 0.170 nan 4.420 nan 0.000 0.266 142 P C -0.748 176.579 177.300 0.045 0.000 1.195 142 P CA -0.155 62.968 63.100 0.037 0.000 0.768 142 P CB 0.317 32.050 31.700 0.054 0.000 0.838 143 A N 3.827 126.668 122.820 0.034 0.000 2.279 143 A HA 0.264 4.598 4.320 0.022 0.000 0.306 143 A C 1.542 179.104 177.584 -0.037 0.000 1.300 143 A CA -0.651 51.394 52.037 0.014 0.000 0.925 143 A CB -0.613 18.402 19.000 0.026 0.000 1.152 143 A HN 0.526 nan 8.150 nan 0.000 0.544 144 I N 1.801 122.282 120.570 -0.148 0.000 2.361 144 I HA -0.104 4.079 4.170 0.022 0.000 0.251 144 I C 0.424 176.178 176.117 -0.606 0.000 1.133 144 I CA 1.004 62.059 61.300 -0.408 0.000 1.413 144 I CB -0.178 37.483 38.000 -0.565 0.000 1.073 144 I HN 0.587 nan 8.210 nan 0.000 0.424 145 H N -0.436 118.467 119.070 -0.278 0.000 2.771 145 H HA 0.364 4.934 4.556 0.022 0.000 0.361 145 H C 0.548 175.818 175.328 -0.096 0.000 1.108 145 H CA 0.142 56.039 56.048 -0.252 0.000 1.201 145 H CB 1.535 30.997 29.762 -0.500 0.000 1.681 145 H HN 0.208 nan 8.280 nan 0.000 0.534 146 G N 2.943 111.789 108.800 0.077 0.000 2.634 146 G HA2 -0.385 3.588 3.960 0.022 0.000 0.309 146 G HA3 -0.385 3.588 3.960 0.022 0.000 0.309 146 G C 0.487 175.420 174.900 0.054 0.000 1.265 146 G CA 1.146 46.288 45.100 0.070 0.000 0.998 146 G HN 0.742 nan 8.290 nan 0.000 0.551 147 D N -0.807 119.633 120.400 0.067 0.000 2.433 147 D HA 0.462 5.115 4.640 0.022 0.000 0.211 147 D C 0.785 177.126 176.300 0.069 0.000 1.114 147 D CA 1.092 55.126 54.000 0.057 0.000 0.837 147 D CB 0.762 41.591 40.800 0.049 0.000 0.984 147 D HN 0.718 nan 8.370 nan 0.000 0.505 148 T N -1.207 113.407 114.554 0.099 0.000 2.853 148 T HA 0.270 4.633 4.350 0.022 0.000 0.311 148 T C -0.725 174.080 174.700 0.175 0.000 1.307 148 T CA -0.718 61.453 62.100 0.118 0.000 1.019 148 T CB 1.224 70.165 68.868 0.121 0.000 1.264 148 T HN -0.207 nan 8.240 nan 0.000 0.497 149 N N 1.680 120.486 118.700 0.176 0.000 2.280 149 N HA 0.249 5.003 4.740 0.022 0.000 0.192 149 N C 0.149 175.837 175.510 0.296 0.000 1.109 149 N CA 0.076 53.277 53.050 0.251 0.000 0.855 149 N CB 0.189 38.767 38.487 0.151 0.000 0.974 149 N HN 0.602 nan 8.380 nan 0.000 0.482 150 I N 1.149 121.860 120.570 0.235 0.000 2.452 150 I HA -0.051 4.132 4.170 0.022 0.000 0.287 150 I C 1.806 178.062 176.117 0.231 0.000 1.079 150 I CA 0.088 61.510 61.300 0.203 0.000 1.387 150 I CB 0.793 38.884 38.000 0.152 0.000 1.404 150 I HN 0.193 nan 8.210 nan 0.000 0.522 151 H N 6.557 125.639 119.070 0.020 0.000 2.388 151 H HA 0.224 4.793 4.556 0.022 0.000 0.304 151 H C 0.070 175.372 175.328 -0.043 0.000 1.049 151 H CA 0.474 56.435 56.048 -0.145 0.000 1.371 151 H CB 0.934 30.353 29.762 -0.571 0.000 1.436 151 H HN 0.544 nan 8.280 nan 0.000 0.544 152 Q N 0.802 120.478 119.800 -0.207 0.000 2.418 152 Q HA 0.446 4.799 4.340 0.022 0.000 0.282 152 Q C -1.466 174.469 176.000 -0.108 0.000 1.044 152 Q CA -0.838 54.792 55.803 -0.289 0.000 0.813 152 Q CB 3.470 31.906 28.738 -0.504 0.000 1.428 152 Q HN 0.118 nan 8.270 nan 0.000 0.402 153 V N 1.470 121.317 119.914 -0.112 0.000 2.808 153 V HA 0.589 4.722 4.120 0.022 0.000 0.308 153 V C -0.849 175.200 176.094 -0.074 0.000 1.099 153 V CA -0.857 61.409 62.300 -0.056 0.000 0.920 153 V CB 2.404 34.224 31.823 -0.004 0.000 1.014 153 V HN 0.548 nan 8.190 nan 0.000 0.425 154 K N 1.938 122.301 120.400 -0.062 0.000 2.477 154 K HA 0.666 4.999 4.320 0.022 0.000 0.255 154 K C -1.489 175.128 176.600 0.028 0.000 0.952 154 K CA -0.884 55.373 56.287 -0.049 0.000 0.826 154 K CB 2.711 35.138 32.500 -0.121 0.000 1.331 154 K HN 0.931 nan 8.250 nan 0.000 0.437 155 H N 0.583 119.621 119.070 -0.053 0.000 3.017 155 H HA 0.464 5.034 4.556 0.023 0.000 0.340 155 H C -1.786 173.530 175.328 -0.020 0.000 1.014 155 H CA -0.525 55.506 56.048 -0.029 0.000 1.341 155 H CB 1.048 30.802 29.762 -0.015 0.000 1.739 155 H HN 0.462 nan 8.280 nan 0.000 0.506 156 L N 4.281 125.222 121.223 -0.471 0.000 2.305 156 L HA 0.509 4.862 4.340 0.022 0.000 0.284 156 L C -0.971 175.694 176.870 -0.341 0.000 1.013 156 L CA -0.695 53.984 54.840 -0.269 0.000 0.819 156 L CB 1.038 42.993 42.059 -0.173 0.000 1.227 156 L HN 0.693 nan 8.230 nan 0.000 0.417 157 E N 4.018 124.167 120.200 -0.085 0.000 2.185 157 E HA 0.334 4.697 4.350 0.022 0.000 0.261 157 E C -2.093 174.587 176.600 0.133 0.000 0.879 157 E CA -0.344 56.083 56.400 0.044 0.000 0.756 157 E CB 1.188 31.007 29.700 0.199 0.000 1.152 157 E HN 0.441 nan 8.360 nan 0.000 0.416 158 Y N 4.562 124.842 120.300 -0.032 0.000 2.406 158 Y HA 0.567 5.129 4.550 0.020 0.000 0.340 158 Y C 0.662 176.545 175.900 -0.028 0.000 0.975 158 Y CA 0.184 58.264 58.100 -0.032 0.000 1.056 158 Y CB 1.376 39.808 38.460 -0.047 0.000 1.210 158 Y HN 0.725 nan 8.280 nan 0.000 0.448 159 G N 4.277 112.721 108.800 -0.594 0.000 2.596 159 G HA2 -0.281 3.692 3.960 0.022 0.000 0.295 159 G HA3 -0.281 3.692 3.960 0.022 0.000 0.295 159 G C -0.813 173.966 174.900 -0.203 0.000 1.240 159 G CA 0.636 45.451 45.100 -0.476 0.000 0.985 159 G HN 0.904 nan 8.290 nan 0.000 0.555 160 D N -0.095 120.209 120.400 -0.161 0.000 2.328 160 D HA 0.396 5.050 4.640 0.022 0.000 0.243 160 D C 1.528 177.784 176.300 -0.075 0.000 1.324 160 D CA 0.322 54.276 54.000 -0.078 0.000 0.966 160 D CB 0.881 41.644 40.800 -0.061 0.000 1.324 160 D HN 0.925 nan 8.370 nan 0.000 0.549 161 V N 0.871 120.759 119.914 -0.044 0.000 2.515 161 V HA -0.100 4.034 4.120 0.022 0.000 0.250 161 V C 1.532 177.677 176.094 0.086 0.000 1.058 161 V CA 1.269 63.519 62.300 -0.084 0.000 1.064 161 V CB -0.215 31.639 31.823 0.052 0.000 0.675 161 V HN 0.317 nan 8.190 nan 0.000 0.461 162 D N 1.566 122.051 120.400 0.142 0.000 2.117 162 D HA -0.114 4.540 4.640 0.022 0.000 0.197 162 D C 2.300 178.674 176.300 0.124 0.000 0.987 162 D CA 2.015 56.121 54.000 0.176 0.000 0.829 162 D CB -0.123 40.743 40.800 0.109 0.000 0.961 162 D HN 0.601 nan 8.370 nan 0.000 0.460 163 A N 1.268 124.116 122.820 0.048 0.000 1.897 163 A HA 0.062 4.395 4.320 0.022 0.000 0.215 163 A C 2.352 179.935 177.584 -0.000 0.000 1.181 163 A CA 1.843 53.892 52.037 0.020 0.000 0.620 163 A CB -0.620 18.374 19.000 -0.010 0.000 0.821 163 A HN 0.221 nan 8.150 nan 0.000 0.443 164 A N -0.610 122.169 122.820 -0.068 0.000 1.865 164 A HA -0.089 4.244 4.320 0.022 0.000 0.217 164 A C 1.882 179.396 177.584 -0.116 0.000 1.191 164 A CA 1.722 53.670 52.037 -0.149 0.000 0.623 164 A CB -0.972 17.854 19.000 -0.290 0.000 0.826 164 A HN 0.451 nan 8.150 nan 0.000 0.444 165 F N 0.322 120.280 119.950 0.014 0.000 2.236 165 F HA -0.187 4.346 4.527 0.011 0.000 0.302 165 F C 2.183 177.991 175.800 0.013 0.000 1.073 165 F CA 1.862 59.873 58.000 0.017 0.000 1.336 165 F CB -0.293 38.720 39.000 0.022 0.000 1.040 165 F HN 0.203 nan 8.300 nan 0.000 0.507 166 K N -0.519 119.983 120.400 0.169 0.000 2.365 166 K HA -0.098 4.235 4.320 0.022 0.000 0.199 166 K C 1.538 178.176 176.600 0.064 0.000 1.045 166 K CA 0.658 57.006 56.287 0.102 0.000 0.962 166 K CB -0.050 32.494 32.500 0.073 0.000 0.759 166 K HN 0.180 nan 8.250 nan 0.000 0.469 167 Q N -0.384 119.441 119.800 0.043 0.000 2.360 167 Q HA 0.075 4.428 4.340 0.022 0.000 0.202 167 Q C 0.265 176.280 176.000 0.025 0.000 0.915 167 Q CA 0.198 56.013 55.803 0.020 0.000 0.943 167 Q CB -0.165 28.570 28.738 -0.005 0.000 1.064 167 Q HN 0.195 nan 8.270 nan 0.000 0.511 168 C N 1.669 121.000 119.300 0.052 0.000 2.466 168 C HA 0.237 4.711 4.460 0.022 0.000 0.379 168 C C 1.525 176.549 174.990 0.057 0.000 1.251 168 C CA -0.688 58.364 59.018 0.058 0.000 2.263 168 C CB 0.765 28.569 27.740 0.106 0.000 2.511 168 C HN 0.425 nan 8.230 nan 0.000 0.573 169 D N 0.352 120.778 120.400 0.043 0.000 2.327 169 D HA 0.149 4.803 4.640 0.022 0.000 0.205 169 D C 0.059 176.384 176.300 0.042 0.000 0.989 169 D CA 0.903 54.925 54.000 0.036 0.000 0.873 169 D CB 0.398 41.212 40.800 0.024 0.000 0.955 169 D HN 0.469 nan 8.370 nan 0.000 0.515 170 I N 0.335 120.937 120.570 0.054 0.000 2.656 170 I HA 0.272 4.455 4.170 0.022 0.000 0.292 170 I C -1.814 174.358 176.117 0.092 0.000 1.144 170 I CA -0.894 60.442 61.300 0.059 0.000 1.038 170 I CB 2.420 40.446 38.000 0.043 0.000 1.244 170 I HN -0.370 nan 8.210 nan 0.000 0.420 171 V N 7.320 127.288 119.914 0.091 0.000 2.612 171 V HA 0.535 4.669 4.120 0.022 0.000 0.301 171 V C -0.717 175.425 176.094 0.080 0.000 1.059 171 V CA -0.700 61.672 62.300 0.121 0.000 0.886 171 V CB 1.839 33.732 31.823 0.116 0.000 1.007 171 V HN 0.640 nan 8.190 nan 0.000 0.426 172 V N 1.587 121.560 119.914 0.099 0.000 2.483 172 V HA 0.814 4.948 4.120 0.022 0.000 0.295 172 V C -0.457 175.694 176.094 0.095 0.000 1.035 172 V CA -0.469 61.881 62.300 0.084 0.000 0.896 172 V CB 1.768 33.648 31.823 0.096 0.000 0.986 172 V HN 0.950 nan 8.190 nan 0.000 0.447 173 E N 2.305 122.544 120.200 0.065 0.000 2.246 173 E HA 0.594 4.957 4.350 0.022 0.000 0.266 173 E C -1.779 174.850 176.600 0.049 0.000 0.880 173 E CA -0.522 55.916 56.400 0.064 0.000 0.762 173 E CB 1.908 31.611 29.700 0.006 0.000 1.180 173 E HN 0.962 nan 8.360 nan 0.000 0.416 174 D N 1.565 122.013 120.400 0.079 0.000 2.623 174 D HA 0.241 4.895 4.640 0.022 0.000 0.241 174 D C -1.314 174.968 176.300 -0.030 0.000 1.241 174 D CA -0.432 53.527 54.000 -0.069 0.000 0.788 174 D CB 2.522 43.144 40.800 -0.296 0.000 1.413 174 D HN 0.259 nan 8.370 nan 0.000 0.429 175 T N 1.531 116.021 114.554 -0.106 0.000 2.771 175 T HA 0.498 4.862 4.350 0.022 0.000 0.281 175 T C -0.697 173.895 174.700 -0.181 0.000 0.982 175 T CA -0.274 61.854 62.100 0.046 0.000 0.978 175 T CB 0.290 69.279 68.868 0.202 0.000 0.930 175 T HN 0.115 nan 8.240 nan 0.000 0.447 176 Y N 1.237 121.543 120.300 0.010 0.000 2.509 176 Y HA 0.646 5.200 4.550 0.006 0.000 0.341 176 Y C 0.651 176.538 175.900 -0.021 0.000 1.038 176 Y CA -0.805 57.294 58.100 -0.002 0.000 1.089 176 Y CB 2.020 40.480 38.460 0.000 0.000 1.241 176 Y HN 0.692 nan 8.280 nan 0.000 0.468 177 S N -0.127 115.665 115.700 0.154 0.000 2.537 177 S HA 0.739 5.223 4.470 0.022 0.000 0.271 177 S C -0.966 173.694 174.600 0.100 0.000 1.148 177 S CA -0.778 57.477 58.200 0.091 0.000 0.868 177 S CB 1.506 64.735 63.200 0.048 0.000 1.115 177 S HN 0.767 nan 8.310 nan 0.000 0.461 178 T N -0.367 114.245 114.554 0.097 0.000 2.930 178 T HA 0.775 5.138 4.350 0.022 0.000 0.290 178 T C -0.100 174.703 174.700 0.171 0.000 1.052 178 T CA -0.795 61.398 62.100 0.155 0.000 1.017 178 T CB 1.106 70.015 68.868 0.068 0.000 1.137 178 T HN 0.982 nan 8.240 nan 0.000 0.511 179 H N 0.307 119.358 119.070 -0.032 0.000 2.748 179 H HA 0.590 5.159 4.556 0.021 0.000 0.288 179 H C -0.325 174.985 175.328 -0.030 0.000 1.539 179 H CA -1.285 54.745 56.048 -0.030 0.000 1.577 179 H CB 0.498 30.239 29.762 -0.036 0.000 1.721 179 H HN 0.746 nan 8.280 nan 0.000 0.869 180 R N 0.391 120.880 120.500 -0.018 0.000 2.265 180 R HA 0.480 4.833 4.340 0.022 0.000 0.319 180 R C -1.271 174.963 176.300 -0.110 0.000 1.006 180 R CA -0.541 55.518 56.100 -0.068 0.000 0.880 180 R CB 0.322 30.623 30.300 0.001 0.000 1.077 180 R HN 0.422 nan 8.270 nan 0.000 0.454 181 L N 1.438 122.591 121.223 -0.116 0.000 2.309 181 L HA 0.527 4.880 4.340 0.022 0.000 0.261 181 L C -0.036 176.917 176.870 0.138 0.000 1.021 181 L CA -0.629 54.185 54.840 -0.042 0.000 0.823 181 L CB 2.261 44.186 42.059 -0.224 0.000 1.366 181 L HN 0.518 nan 8.230 nan 0.000 0.423 182 T N -2.187 112.451 114.554 0.140 0.000 2.863 182 T HA 0.382 4.746 4.350 0.022 0.000 0.285 182 T C 0.681 175.242 174.700 -0.232 0.000 1.009 182 T CA -0.280 61.805 62.100 -0.024 0.000 0.989 182 T CB 0.671 69.516 68.868 -0.039 0.000 1.004 182 T HN 0.642 nan 8.240 nan 0.000 0.455 183 H N 3.195 121.857 119.070 -0.679 0.000 2.319 183 H HA -0.005 4.565 4.556 0.023 0.000 0.297 183 H C 1.428 176.424 175.328 -0.554 0.000 1.097 183 H CA 1.341 56.846 56.048 -0.904 0.000 1.285 183 H CB -0.218 29.135 29.762 -0.681 0.000 1.368 183 H HN 0.548 nan 8.280 nan 0.000 0.495 184 M N 0.061 119.320 119.600 -0.568 0.000 2.249 184 M HA -0.164 4.329 4.480 0.022 0.000 0.198 184 M C -1.024 175.088 176.300 -0.313 0.000 0.394 184 M CA -0.045 54.971 55.300 -0.472 0.000 0.427 184 M CB -1.653 30.813 32.600 -0.224 0.000 1.307 184 M HN 0.232 nan 8.290 nan 0.000 0.924 185 F N -0.878 119.154 119.950 0.137 0.000 2.506 185 F HA 0.323 4.864 4.527 0.022 0.000 0.351 185 F C 1.354 177.220 175.800 0.110 0.000 1.136 185 F CA -1.190 56.955 58.000 0.243 0.000 1.298 185 F CB 0.070 39.217 39.000 0.244 0.000 1.145 185 F HN 0.094 nan 8.300 nan 0.000 0.593 186 I N -0.206 120.545 120.570 0.301 0.000 2.546 186 I HA -0.104 4.079 4.170 0.022 0.000 0.255 186 I C 1.079 177.286 176.117 0.149 0.000 1.163 186 I CA 0.939 62.330 61.300 0.153 0.000 1.457 186 I CB -1.247 36.798 38.000 0.076 0.000 1.092 186 I HN 0.754 nan 8.210 nan 0.000 0.434 187 E N 3.248 123.565 120.200 0.195 0.000 2.130 187 E HA 0.227 4.591 4.350 0.022 0.000 0.284 187 E C -2.350 174.382 176.600 0.220 0.000 1.018 187 E CA -2.045 54.414 56.400 0.098 0.000 0.817 187 E CB 1.349 31.033 29.700 -0.026 0.000 1.078 187 E HN 0.020 nan 8.360 nan 0.000 0.396 188 P HA -0.007 nan 4.420 nan 0.000 0.269 188 P C -0.884 176.491 177.300 0.125 0.000 1.215 188 P CA -0.141 63.100 63.100 0.235 0.000 0.780 188 P CB 0.507 32.296 31.700 0.149 0.000 0.898 189 D N 0.723 121.197 120.400 0.122 0.000 2.525 189 D HA 0.235 4.889 4.640 0.022 0.000 0.235 189 D C 0.010 176.338 176.300 0.047 0.000 1.137 189 D CA 1.140 55.154 54.000 0.023 0.000 0.868 189 D CB 0.350 41.178 40.800 0.046 0.000 1.180 189 D HN 0.325 nan 8.370 nan 0.000 0.465 190 A N 1.271 124.107 122.820 0.026 0.000 2.589 190 A HA 0.759 5.092 4.320 0.022 0.000 0.296 190 A C -0.376 177.227 177.584 0.031 0.000 1.062 190 A CA -0.232 51.838 52.037 0.055 0.000 0.686 190 A CB 2.353 21.406 19.000 0.089 0.000 1.282 190 A HN 0.621 nan 8.150 nan 0.000 0.404 191 G N -0.846 107.977 108.800 0.038 0.000 2.601 191 G HA2 0.690 4.664 3.960 0.022 0.000 0.291 191 G HA3 0.690 4.664 3.960 0.022 0.000 0.291 191 G C -1.917 173.002 174.900 0.031 0.000 1.456 191 G CA -0.229 44.874 45.100 0.005 0.000 0.804 191 G HN 1.542 nan 8.290 nan 0.000 0.499 192 V N 0.484 120.410 119.914 0.019 0.000 2.777 192 V HA 0.739 4.872 4.120 0.022 0.000 0.306 192 V C -0.067 176.053 176.094 0.042 0.000 1.112 192 V CA -0.623 61.730 62.300 0.089 0.000 0.917 192 V CB 1.625 33.599 31.823 0.252 0.000 1.018 192 V HN 1.351 nan 8.190 nan 0.000 0.426 193 S N 3.624 119.323 115.700 -0.002 0.000 2.638 193 S HA 1.035 5.518 4.470 0.022 0.000 0.302 193 S C -1.017 173.512 174.600 -0.118 0.000 1.096 193 S CA -0.713 57.374 58.200 -0.188 0.000 0.953 193 S CB 2.465 65.528 63.200 -0.229 0.000 1.107 193 S HN 1.530 nan 8.310 nan 0.000 0.503 194 Y N -2.958 117.136 120.300 -0.343 0.000 2.810 194 Y HA 0.590 5.154 4.550 0.022 0.000 0.355 194 Y C -2.368 173.308 175.900 -0.374 0.000 1.211 194 Y CA -1.782 56.112 58.100 -0.343 0.000 1.112 194 Y CB 0.157 38.355 38.460 -0.436 0.000 1.383 194 Y HN 0.612 nan 8.280 nan 0.000 0.458 195 Y N 2.559 122.858 120.300 -0.003 0.000 2.326 195 Y HA 0.369 4.933 4.550 0.023 0.000 0.337 195 Y C 0.304 176.269 175.900 0.109 0.000 1.023 195 Y CA -0.434 57.645 58.100 -0.035 0.000 1.143 195 Y CB 0.932 39.378 38.460 -0.023 0.000 1.183 195 Y HN 0.724 nan 8.280 nan 0.000 0.485 196 D N 0.336 120.864 120.400 0.213 0.000 2.414 196 D HA 0.004 4.657 4.640 0.022 0.000 0.259 196 D C 0.655 177.032 176.300 0.129 0.000 1.269 196 D CA -0.290 53.844 54.000 0.222 0.000 1.028 196 D CB 0.498 41.414 40.800 0.193 0.000 1.093 196 D HN 0.362 nan 8.370 nan 0.000 0.545 197 N N -0.283 118.469 118.700 0.087 0.000 2.137 197 N HA -0.179 4.574 4.740 0.022 0.000 0.190 197 N C 0.660 176.196 175.510 0.043 0.000 1.017 197 N CA 1.199 54.282 53.050 0.054 0.000 0.859 197 N CB -0.246 38.267 38.487 0.042 0.000 1.002 197 N HN 0.535 nan 8.380 nan 0.000 0.428 198 E N -0.677 119.552 120.200 0.047 0.000 2.403 198 E HA 0.284 4.647 4.350 0.022 0.000 0.188 198 E C 0.968 177.589 176.600 0.035 0.000 1.056 198 E CA 0.149 56.568 56.400 0.032 0.000 0.892 198 E CB -0.136 29.580 29.700 0.026 0.000 1.049 198 E HN 0.356 nan 8.360 nan 0.000 0.465 199 G N 1.167 110.002 108.800 0.057 0.000 2.162 199 G HA2 -0.370 3.603 3.960 0.022 0.000 0.260 199 G HA3 -0.370 3.603 3.960 0.022 0.000 0.260 199 G C 0.269 175.268 174.900 0.165 0.000 0.976 199 G CA 0.403 45.546 45.100 0.071 0.000 0.655 199 G HN 0.298 nan 8.290 nan 0.000 0.533 200 M N 1.312 120.979 119.600 0.111 0.000 2.251 200 M HA 0.641 5.135 4.480 0.022 0.000 0.346 200 M C 0.414 176.699 176.300 -0.025 0.000 1.499 200 M CA -0.973 54.356 55.300 0.049 0.000 1.128 200 M CB 0.564 33.160 32.600 -0.007 0.000 1.809 200 M HN 0.297 nan 8.290 nan 0.000 0.464 201 L N 6.600 127.783 121.223 -0.066 0.000 2.462 201 L HA 0.379 4.733 4.340 0.022 0.000 0.272 201 L C -0.662 175.954 176.870 -0.425 0.000 1.166 201 L CA 1.154 55.763 54.840 -0.385 0.000 0.880 201 L CB 0.091 41.965 42.059 -0.307 0.000 1.142 201 L HN 0.890 nan 8.230 nan 0.000 0.473 202 T N 3.886 118.044 114.554 -0.660 0.000 2.906 202 T HA 0.706 5.070 4.350 0.022 0.000 0.295 202 T C -1.134 173.138 174.700 -0.715 0.000 1.061 202 T CA -0.558 61.120 62.100 -0.703 0.000 1.000 202 T CB 1.915 70.222 68.868 -0.935 0.000 1.103 202 T HN 0.286 nan 8.240 nan 0.000 0.486 203 V N 2.216 121.845 119.914 -0.475 0.000 2.524 203 V HA 0.397 4.530 4.120 0.022 0.000 0.297 203 V C -0.504 175.439 176.094 -0.250 0.000 1.035 203 V CA -0.835 61.262 62.300 -0.338 0.000 0.867 203 V CB 1.784 33.449 31.823 -0.263 0.000 1.004 203 V HN 0.748 nan 8.190 nan 0.000 0.426 204 V N 5.721 125.513 119.914 -0.203 0.000 2.364 204 V HA 0.655 4.789 4.120 0.022 0.000 0.272 204 V C -0.068 175.918 176.094 -0.180 0.000 1.036 204 V CA -0.187 61.978 62.300 -0.226 0.000 0.880 204 V CB 1.588 33.159 31.823 -0.420 0.000 0.991 204 V HN 0.637 nan 8.190 nan 0.000 0.460 205 V N 4.284 124.112 119.914 -0.144 0.000 3.147 205 V HA 0.553 4.686 4.120 0.022 0.000 0.306 205 V C -0.176 175.873 176.094 -0.074 0.000 1.209 205 V CA -0.399 61.843 62.300 -0.097 0.000 1.023 205 V CB 2.909 34.672 31.823 -0.100 0.000 1.059 205 V HN 0.792 nan 8.190 nan 0.000 0.435 206 S N 2.999 118.665 115.700 -0.057 0.000 2.405 206 S HA 0.608 5.091 4.470 0.022 0.000 0.291 206 S C -0.305 174.228 174.600 -0.111 0.000 1.137 206 S CA 0.570 58.729 58.200 -0.068 0.000 1.061 206 S CB -0.267 62.892 63.200 -0.069 0.000 1.001 206 S HN 1.152 nan 8.310 nan 0.000 0.507 207 T N 3.266 117.760 114.554 -0.101 0.000 2.792 207 T HA 0.401 4.765 4.350 0.022 0.000 0.303 207 T C -0.139 174.513 174.700 -0.080 0.000 1.310 207 T CA -0.506 61.540 62.100 -0.090 0.000 1.007 207 T CB 1.558 70.397 68.868 -0.049 0.000 1.335 207 T HN 0.591 nan 8.240 nan 0.000 0.504 208 Q N 0.624 120.390 119.800 -0.057 0.000 2.246 208 Q HA 0.294 4.647 4.340 0.022 0.000 0.222 208 Q C -0.053 175.954 176.000 0.012 0.000 0.851 208 Q CA -0.020 55.754 55.803 -0.047 0.000 0.945 208 Q CB 0.342 29.037 28.738 -0.072 0.000 1.122 208 Q HN 0.744 nan 8.270 nan 0.000 0.508 209 N N -0.627 118.106 118.700 0.055 0.000 2.700 209 N HA 0.159 4.912 4.740 0.022 0.000 0.242 209 N C -2.561 173.040 175.510 0.152 0.000 1.541 209 N CA -1.131 51.994 53.050 0.125 0.000 0.764 209 N CB 1.040 39.622 38.487 0.158 0.000 1.319 209 N HN -0.205 nan 8.380 nan 0.000 0.518 210 P HA -0.230 nan 4.420 nan 0.000 0.216 210 P C 0.668 177.935 177.300 -0.055 0.000 1.153 210 P CA 1.566 64.656 63.100 -0.017 0.000 0.858 210 P CB 0.114 31.772 31.700 -0.070 0.000 0.789 211 H N -2.083 117.003 119.070 0.027 0.000 2.421 211 H HA -0.136 4.433 4.556 0.022 0.000 0.298 211 H C 2.144 177.495 175.328 0.038 0.000 1.087 211 H CA 1.647 57.708 56.048 0.021 0.000 1.330 211 H CB -1.022 28.760 29.762 0.033 0.000 1.388 211 H HN 0.199 nan 8.280 nan 0.000 0.526 212 Y N 1.725 122.082 120.300 0.095 0.000 2.163 212 Y HA -0.192 4.371 4.550 0.023 0.000 0.288 212 Y C 1.642 177.545 175.900 0.005 0.000 1.136 212 Y CA 1.449 59.581 58.100 0.053 0.000 1.147 212 Y CB -0.312 38.182 38.460 0.056 0.000 0.987 212 Y HN 0.086 nan 8.280 nan 0.000 0.509 213 D N 0.486 120.755 120.400 -0.217 0.000 2.133 213 D HA -0.243 4.411 4.640 0.022 0.000 0.195 213 D C 2.266 178.372 176.300 -0.324 0.000 0.997 213 D CA 1.596 55.401 54.000 -0.325 0.000 0.840 213 D CB -0.470 40.246 40.800 -0.140 0.000 0.947 213 D HN 0.389 nan 8.370 nan 0.000 0.452 214 R N 0.874 121.235 120.500 -0.231 0.000 2.080 214 R HA -0.125 4.229 4.340 0.022 0.000 0.236 214 R C 2.330 178.520 176.300 -0.183 0.000 1.137 214 R CA 1.897 57.876 56.100 -0.202 0.000 0.943 214 R CB -0.904 29.285 30.300 -0.185 0.000 0.846 214 R HN 0.231 nan 8.270 nan 0.000 0.431 215 G N 1.251 109.951 108.800 -0.166 0.000 2.469 215 G HA2 -0.261 3.712 3.960 0.022 0.000 0.220 215 G HA3 -0.261 3.712 3.960 0.022 0.000 0.220 215 G C 1.275 176.097 174.900 -0.130 0.000 1.136 215 G CA 0.756 45.783 45.100 -0.122 0.000 0.759 215 G HN 0.400 nan 8.290 nan 0.000 0.562 216 E N 0.287 120.343 120.200 -0.240 0.000 2.047 216 E HA -0.064 4.300 4.350 0.022 0.000 0.191 216 E C 2.899 179.453 176.600 -0.077 0.000 0.987 216 E CA 0.778 57.112 56.400 -0.111 0.000 0.799 216 E CB -0.688 28.816 29.700 -0.326 0.000 0.752 216 E HN 0.310 nan 8.360 nan 0.000 0.449 217 V N 1.905 121.696 119.914 -0.205 0.000 2.287 217 V HA -0.264 3.869 4.120 0.022 0.000 0.248 217 V C 2.486 178.504 176.094 -0.127 0.000 1.053 217 V CA 1.906 64.089 62.300 -0.195 0.000 1.027 217 V CB -0.870 30.818 31.823 -0.225 0.000 0.646 217 V HN 0.261 nan 8.190 nan 0.000 0.447 218 A N 0.316 123.069 122.820 -0.111 0.000 1.933 218 A HA -0.104 4.230 4.320 0.022 0.000 0.218 218 A C 2.383 179.935 177.584 -0.054 0.000 1.175 218 A CA 1.936 53.922 52.037 -0.085 0.000 0.628 218 A CB -1.102 17.853 19.000 -0.074 0.000 0.814 218 A HN 0.549 nan 8.150 nan 0.000 0.444 219 G N -0.907 107.884 108.800 -0.015 0.000 2.421 219 G HA2 -0.159 3.814 3.960 0.022 0.000 0.217 219 G HA3 -0.159 3.814 3.960 0.022 0.000 0.217 219 G C 1.607 176.529 174.900 0.037 0.000 1.143 219 G CA 1.063 46.168 45.100 0.010 0.000 0.784 219 G HN 0.518 nan 8.290 nan 0.000 0.541 220 M N -0.060 119.603 119.600 0.105 0.000 2.123 220 M HA 0.185 4.678 4.480 0.022 0.000 0.263 220 M C 1.857 178.111 176.300 -0.077 0.000 1.069 220 M CA 1.255 56.622 55.300 0.111 0.000 1.133 220 M CB -0.050 32.610 32.600 0.100 0.000 1.356 220 M HN 0.119 nan 8.290 nan 0.000 0.415 221 L N 0.971 122.095 121.223 -0.164 0.000 2.612 221 L HA 0.230 4.584 4.340 0.022 0.000 0.230 221 L C 0.859 177.610 176.870 -0.199 0.000 1.140 221 L CA 0.111 54.761 54.840 -0.316 0.000 0.896 221 L CB -0.641 41.208 42.059 -0.350 0.000 1.065 221 L HN 0.554 nan 8.230 nan 0.000 0.447 222 A N 0.863 123.618 122.820 -0.108 0.000 2.519 222 A HA -0.188 4.145 4.320 0.022 0.000 0.297 222 A C -0.199 177.358 177.584 -0.046 0.000 1.472 222 A CA 0.718 52.717 52.037 -0.062 0.000 0.739 222 A CB -2.106 16.863 19.000 -0.051 0.000 1.096 222 A HN 0.383 nan 8.150 nan 0.000 0.414 223 L N 0.480 121.674 121.223 -0.047 0.000 2.354 223 L HA 0.691 5.045 4.340 0.022 0.000 0.264 223 L C -1.991 174.861 176.870 -0.030 0.000 1.008 223 L CA -2.508 52.314 54.840 -0.030 0.000 0.819 223 L CB 2.189 44.229 42.059 -0.031 0.000 1.339 223 L HN 0.274 nan 8.230 nan 0.000 0.420 224 P HA 0.126 nan 4.420 nan 0.000 0.274 224 P C -0.298 176.984 177.300 -0.029 0.000 1.231 224 P CA -0.384 62.705 63.100 -0.020 0.000 0.790 224 P CB 0.904 32.597 31.700 -0.011 0.000 0.951 225 N N 0.730 119.414 118.700 -0.027 0.000 2.205 225 N HA -0.130 4.623 4.740 0.022 0.000 0.186 225 N C 1.605 177.092 175.510 -0.038 0.000 1.015 225 N CA 1.760 54.788 53.050 -0.035 0.000 0.862 225 N CB -0.245 38.232 38.487 -0.017 0.000 0.986 225 N HN 0.527 nan 8.380 nan 0.000 0.429 226 S N 0.012 115.698 115.700 -0.023 0.000 2.555 226 S HA 0.052 4.535 4.470 0.022 0.000 0.230 226 S C 1.156 175.738 174.600 -0.029 0.000 0.978 226 S CA 0.615 58.802 58.200 -0.022 0.000 0.934 226 S CB 0.159 63.354 63.200 -0.010 0.000 0.766 226 S HN 0.064 nan 8.310 nan 0.000 0.533 227 K N 1.219 121.599 120.400 -0.033 0.000 2.440 227 K HA 0.419 4.753 4.320 0.022 0.000 0.206 227 K C -0.698 175.869 176.600 -0.054 0.000 1.025 227 K CA -0.024 56.246 56.287 -0.029 0.000 1.135 227 K CB 0.960 33.455 32.500 -0.008 0.000 0.856 227 K HN 0.294 nan 8.250 nan 0.000 0.502 228 V N 1.475 121.338 119.914 -0.086 0.000 2.482 228 V HA 0.334 4.467 4.120 0.022 0.000 0.295 228 V C -0.348 175.651 176.094 -0.157 0.000 1.026 228 V CA -0.984 61.237 62.300 -0.133 0.000 0.856 228 V CB 2.310 34.049 31.823 -0.139 0.000 1.001 228 V HN 0.095 nan 8.190 nan 0.000 0.424 229 R N 5.380 125.766 120.500 -0.189 0.000 2.255 229 R HA 0.603 4.956 4.340 0.022 0.000 0.326 229 R C -1.236 174.926 176.300 -0.231 0.000 0.986 229 R CA -0.578 55.406 56.100 -0.194 0.000 0.847 229 R CB 0.874 31.071 30.300 -0.172 0.000 1.111 229 R HN 0.546 nan 8.270 nan 0.000 0.452 230 I N 7.032 127.469 120.570 -0.223 0.000 2.362 230 I HA 0.332 4.515 4.170 0.022 0.000 0.289 230 I C -0.046 175.960 176.117 -0.184 0.000 0.994 230 I CA -0.739 60.431 61.300 -0.217 0.000 1.158 230 I CB 1.593 39.461 38.000 -0.220 0.000 1.315 230 I HN 0.615 nan 8.210 nan 0.000 0.451 231 I N 5.536 126.010 120.570 -0.160 0.000 2.382 231 I HA 0.221 4.405 4.170 0.022 0.000 0.286 231 I C 0.391 176.444 176.117 -0.106 0.000 1.002 231 I CA -0.605 60.626 61.300 -0.114 0.000 1.135 231 I CB 1.638 39.585 38.000 -0.088 0.000 1.288 231 I HN 0.515 nan 8.210 nan 0.000 0.448 232 Q N 5.955 125.707 119.800 -0.079 0.000 2.307 232 Q HA 0.386 4.739 4.340 0.022 0.000 0.261 232 Q C -0.260 175.704 176.000 -0.059 0.000 1.051 232 Q CA -0.327 55.435 55.803 -0.067 0.000 0.911 232 Q CB 1.206 29.916 28.738 -0.047 0.000 1.227 232 Q HN 0.806 nan 8.270 nan 0.000 0.418 233 A N 3.745 126.527 122.820 -0.064 0.000 2.296 233 A HA 0.274 4.607 4.320 0.022 0.000 0.264 233 A C 0.066 177.597 177.584 -0.089 0.000 1.097 233 A CA -0.337 51.681 52.037 -0.032 0.000 0.811 233 A CB 0.294 19.302 19.000 0.014 0.000 1.072 233 A HN 0.774 nan 8.150 nan 0.000 0.495 234 T N 2.125 116.563 114.554 -0.194 0.000 2.822 234 T HA 0.250 4.614 4.350 0.022 0.000 0.288 234 T C 0.213 174.715 174.700 -0.329 0.000 0.991 234 T CA 0.863 62.716 62.100 -0.412 0.000 1.176 234 T CB -0.401 67.935 68.868 -0.885 0.000 0.951 234 T HN 0.566 nan 8.240 nan 0.000 0.526 235 T N 3.150 117.645 114.554 -0.099 0.000 2.749 235 T HA 0.431 4.794 4.350 0.022 0.000 0.287 235 T C 1.228 176.074 174.700 0.244 0.000 0.970 235 T CA -0.713 61.433 62.100 0.076 0.000 0.980 235 T CB 1.269 70.113 68.868 -0.041 0.000 0.924 235 T HN 0.664 nan 8.240 nan 0.000 0.456 236 G N 2.159 111.176 108.800 0.362 0.000 3.455 236 G HA2 0.480 4.454 3.960 0.022 0.000 0.250 236 G HA3 0.480 4.454 3.960 0.022 0.000 0.250 236 G C 0.745 175.706 174.900 0.101 0.000 1.071 236 G CA 0.020 45.261 45.100 0.235 0.000 1.812 236 G HN 1.181 nan 8.290 nan 0.000 0.643 237 G N -1.482 107.317 108.800 -0.003 0.000 2.705 237 G HA2 0.335 4.309 3.960 0.022 0.000 0.686 237 G HA3 0.335 4.309 3.960 0.022 0.000 0.686 237 G C 0.585 175.330 174.900 -0.257 0.000 1.285 237 G CA -0.323 44.683 45.100 -0.156 0.000 0.800 237 G HN 1.220 nan 8.290 nan 0.000 0.611 238 G N -0.957 107.571 108.800 -0.454 0.000 2.570 238 G HA2 0.533 4.506 3.960 0.022 0.000 0.213 238 G HA3 0.533 4.506 3.960 0.022 0.000 0.213 238 G C 0.776 175.705 174.900 0.048 0.000 1.391 238 G CA 0.839 45.792 45.100 -0.244 0.000 0.533 238 G HN 1.763 nan 8.290 nan 0.000 1.072 239 F N 0.683 120.671 119.950 0.064 0.000 3.069 239 F HA -0.163 4.377 4.527 0.023 0.000 0.285 239 F C 1.928 177.781 175.800 0.089 0.000 0.827 239 F CA 1.282 59.343 58.000 0.102 0.000 1.108 239 F CB -1.539 37.562 39.000 0.168 0.000 1.252 239 F HN 1.270 nan 8.300 nan 0.000 0.483 240 G N -1.357 107.451 108.800 0.015 0.000 2.259 240 G HA2 -0.126 3.847 3.960 0.022 0.000 0.217 240 G HA3 -0.126 3.847 3.960 0.022 0.000 0.217 240 G C 1.168 175.946 174.900 -0.204 0.000 1.001 240 G CA 0.096 45.146 45.100 -0.084 0.000 0.627 240 G HN 1.239 nan 8.290 nan 0.000 0.501 241 G N 0.065 108.474 108.800 -0.652 0.000 2.679 241 G HA2 0.235 4.209 3.960 0.022 0.000 0.212 241 G HA3 0.235 4.209 3.960 0.022 0.000 0.212 241 G C 1.034 175.781 174.900 -0.256 0.000 1.137 241 G CA 1.201 45.778 45.100 -0.871 0.000 0.787 241 G HN 0.482 nan 8.290 nan 0.000 0.534 242 K N -0.056 120.212 120.400 -0.220 0.000 2.726 242 K HA 0.412 4.746 4.320 0.022 0.000 0.209 242 K C 1.112 177.669 176.600 -0.073 0.000 1.082 242 K CA -0.259 55.917 56.287 -0.184 0.000 1.081 242 K CB 0.490 32.800 32.500 -0.316 0.000 0.830 242 K HN 0.190 nan 8.250 nan 0.000 0.470 243 L N 0.113 121.332 121.223 -0.006 0.000 2.221 243 L HA 0.049 4.403 4.340 0.022 0.000 0.202 243 L C 0.631 177.547 176.870 0.076 0.000 1.074 243 L CA 0.662 55.545 54.840 0.072 0.000 0.795 243 L CB 0.130 42.317 42.059 0.215 0.000 0.960 243 L HN 0.228 nan 8.230 nan 0.000 0.458 244 D N 1.052 121.512 120.400 0.101 0.000 2.357 244 D HA 0.175 4.828 4.640 0.022 0.000 0.242 244 D C 0.047 176.414 176.300 0.111 0.000 1.153 244 D CA -0.177 53.884 54.000 0.102 0.000 0.918 244 D CB 1.540 42.399 40.800 0.098 0.000 1.181 244 D HN -0.012 nan 8.370 nan 0.000 0.435 245 L N 1.411 122.712 121.223 0.129 0.000 2.490 245 L HA -0.073 4.280 4.340 0.022 0.000 0.274 245 L C 1.668 178.504 176.870 -0.056 0.000 1.201 245 L CA 0.146 54.987 54.840 0.003 0.000 0.869 245 L CB 0.599 42.580 42.059 -0.131 0.000 1.123 245 L HN 0.504 nan 8.230 nan 0.000 0.484 246 S N 2.319 117.974 115.700 -0.074 0.000 3.037 246 S HA 0.047 4.530 4.470 0.022 0.000 0.173 246 S C 1.112 175.659 174.600 -0.089 0.000 0.681 246 S CA 0.429 58.597 58.200 -0.053 0.000 0.807 246 S CB -0.010 63.173 63.200 -0.028 0.000 0.789 246 S HN 0.480 nan 8.310 nan 0.000 0.637 247 V N 0.028 119.901 119.914 -0.069 0.000 3.660 247 V HA 0.301 4.435 4.120 0.022 0.000 0.276 247 V C 1.995 178.023 176.094 -0.110 0.000 1.317 247 V CA 0.454 62.726 62.300 -0.048 0.000 1.097 247 V CB -0.920 30.913 31.823 0.017 0.000 0.863 247 V HN 0.330 nan 8.190 nan 0.000 0.438 248 Q N 0.799 120.504 119.800 -0.159 0.000 2.082 248 Q HA -0.217 4.137 4.340 0.022 0.000 0.211 248 Q C 2.292 178.155 176.000 -0.227 0.000 1.002 248 Q CA 3.240 58.928 55.803 -0.191 0.000 0.868 248 Q CB -1.048 27.561 28.738 -0.215 0.000 0.931 248 Q HN 0.732 nan 8.270 nan 0.000 0.414 249 C N -0.799 118.303 119.300 -0.330 0.000 2.476 249 C HA -0.093 4.380 4.460 0.022 0.000 0.278 249 C C 2.314 177.202 174.990 -0.171 0.000 1.274 249 C CA 0.723 59.535 59.018 -0.344 0.000 1.713 249 C CB -1.096 26.296 27.740 -0.581 0.000 2.039 249 C HN 0.598 nan 8.230 nan 0.000 0.484 250 H N -0.967 118.035 119.070 -0.113 0.000 2.352 250 H HA -0.205 4.364 4.556 0.022 0.000 0.299 250 H C 2.353 177.665 175.328 -0.026 0.000 1.097 250 H CA 1.751 57.772 56.048 -0.044 0.000 1.311 250 H CB -0.170 29.580 29.762 -0.020 0.000 1.377 250 H HN 0.468 nan 8.280 nan 0.000 0.504 251 C N 0.461 119.801 119.300 0.067 0.000 2.436 251 C HA -0.124 4.350 4.460 0.022 0.000 0.277 251 C C 3.164 178.141 174.990 -0.022 0.000 1.241 251 C CA 0.908 59.938 59.018 0.019 0.000 1.721 251 C CB -1.063 26.665 27.740 -0.021 0.000 2.043 251 C HN 0.691 nan 8.230 nan 0.000 0.472 252 A N 0.141 122.909 122.820 -0.086 0.000 1.917 252 A HA -0.206 4.128 4.320 0.022 0.000 0.219 252 A C 2.053 179.613 177.584 -0.039 0.000 1.182 252 A CA 2.019 53.979 52.037 -0.129 0.000 0.633 252 A CB -0.747 18.141 19.000 -0.186 0.000 0.819 252 A HN 0.542 nan 8.150 nan 0.000 0.448 253 L N -0.492 120.735 121.223 0.006 0.000 2.046 253 L HA -0.080 4.273 4.340 0.022 0.000 0.208 253 L C 2.236 179.238 176.870 0.220 0.000 1.077 253 L CA 1.670 56.569 54.840 0.099 0.000 0.747 253 L CB -0.388 41.746 42.059 0.124 0.000 0.896 253 L HN 0.400 nan 8.230 nan 0.000 0.432 254 L N -1.402 119.920 121.223 0.164 0.000 2.217 254 L HA -0.147 4.206 4.340 0.022 0.000 0.211 254 L C 2.202 179.168 176.870 0.159 0.000 1.107 254 L CA 1.332 56.276 54.840 0.172 0.000 0.783 254 L CB -0.636 41.491 42.059 0.113 0.000 0.919 254 L HN 0.279 nan 8.230 nan 0.000 0.442 255 T N -1.625 112.991 114.554 0.103 0.000 2.896 255 T HA -0.188 4.176 4.350 0.022 0.000 0.263 255 T C 1.643 176.456 174.700 0.188 0.000 1.050 255 T CA 0.821 62.967 62.100 0.077 0.000 1.140 255 T CB -0.219 68.594 68.868 -0.091 0.000 0.877 255 T HN 0.321 nan 8.240 nan 0.000 0.457 256 Y N 1.424 121.740 120.300 0.027 0.000 2.207 256 Y HA -0.234 4.330 4.550 0.022 0.000 0.287 256 Y C 2.436 178.359 175.900 0.037 0.000 1.156 256 Y CA 1.576 59.716 58.100 0.066 0.000 1.182 256 Y CB -0.282 38.121 38.460 -0.094 0.000 0.979 256 Y HN 0.329 nan 8.280 nan 0.000 0.521 257 H N -1.306 117.833 119.070 0.116 0.000 2.415 257 H HA -0.007 4.562 4.556 0.022 0.000 0.297 257 H C 2.257 177.578 175.328 -0.012 0.000 1.048 257 H CA 1.906 57.952 56.048 -0.003 0.000 1.365 257 H CB -0.358 29.460 29.762 0.094 0.000 1.421 257 H HN 0.509 nan 8.280 nan 0.000 0.533 258 T N -1.896 112.757 114.554 0.164 0.000 3.057 258 T HA 0.094 4.458 4.350 0.022 0.000 0.254 258 T C 1.048 175.798 174.700 0.084 0.000 1.094 258 T CA 0.262 62.422 62.100 0.100 0.000 1.088 258 T CB 0.403 69.328 68.868 0.094 0.000 0.934 258 T HN 0.213 nan 8.240 nan 0.000 0.497 259 K N 0.141 120.622 120.400 0.135 0.000 3.472 259 K HA -0.160 4.174 4.320 0.022 0.000 0.315 259 K C -0.183 176.534 176.600 0.195 0.000 1.320 259 K CA 1.044 57.440 56.287 0.181 0.000 0.962 259 K CB -1.282 31.215 32.500 -0.006 0.000 1.251 259 K HN 0.503 nan 8.250 nan 0.000 0.443 260 K N 0.251 120.734 120.400 0.139 0.000 2.211 260 K HA 0.406 4.739 4.320 0.022 0.000 0.237 260 K C -2.751 173.902 176.600 0.090 0.000 1.002 260 K CA -2.315 54.034 56.287 0.103 0.000 0.885 260 K CB 1.166 33.708 32.500 0.070 0.000 1.136 260 K HN -0.271 nan 8.250 nan 0.000 0.448 261 P HA 0.076 nan 4.420 nan 0.000 0.271 261 P C -1.155 176.167 177.300 0.036 0.000 1.216 261 P CA -0.261 62.875 63.100 0.060 0.000 0.776 261 P CB 0.646 32.371 31.700 0.042 0.000 0.881 262 V N 3.959 123.892 119.914 0.033 0.000 2.443 262 V HA 0.335 4.468 4.120 0.022 0.000 0.293 262 V C 0.060 176.161 176.094 0.011 0.000 1.021 262 V CA -0.565 61.739 62.300 0.008 0.000 0.848 262 V CB 1.469 33.308 31.823 0.026 0.000 0.998 262 V HN 0.413 nan 8.190 nan 0.000 0.424 263 K N 5.204 125.576 120.400 -0.048 0.000 2.185 263 K HA 0.750 5.083 4.320 0.022 0.000 0.269 263 K C -0.921 175.713 176.600 0.057 0.000 0.987 263 K CA -0.634 55.649 56.287 -0.006 0.000 0.865 263 K CB 1.454 33.898 32.500 -0.092 0.000 1.090 263 K HN 0.715 nan 8.250 nan 0.000 0.450 264 M N 5.358 125.009 119.600 0.085 0.000 2.124 264 M HA 0.275 4.768 4.480 0.022 0.000 0.280 264 M C -1.919 174.446 176.300 0.108 0.000 0.954 264 M CA -0.796 54.569 55.300 0.108 0.000 0.958 264 M CB 1.643 34.299 32.600 0.093 0.000 1.611 264 M HN 0.325 nan 8.290 nan 0.000 0.449 265 V N 5.393 125.384 119.914 0.128 0.000 2.409 265 V HA 0.537 4.670 4.120 0.022 0.000 0.291 265 V C -0.121 176.035 176.094 0.103 0.000 1.020 265 V CA -0.721 61.648 62.300 0.114 0.000 0.848 265 V CB 1.832 33.731 31.823 0.126 0.000 0.990 265 V HN 0.830 nan 8.190 nan 0.000 0.430 266 R N 2.386 122.943 120.500 0.096 0.000 2.490 266 R HA 0.462 4.815 4.340 0.022 0.000 0.278 266 R C 0.549 176.901 176.300 0.088 0.000 1.069 266 R CA -0.242 55.914 56.100 0.093 0.000 1.080 266 R CB 1.282 31.643 30.300 0.101 0.000 1.030 266 R HN 0.866 nan 8.270 nan 0.000 0.491 267 S N 1.237 116.983 115.700 0.076 0.000 2.593 267 S HA 0.050 4.534 4.470 0.022 0.000 0.269 267 S C 1.142 175.785 174.600 0.072 0.000 1.334 267 S CA -0.740 57.499 58.200 0.065 0.000 1.015 267 S CB 1.540 64.772 63.200 0.054 0.000 0.912 267 S HN 0.717 nan 8.310 nan 0.000 0.541 268 R N 1.272 121.809 120.500 0.062 0.000 2.103 268 R HA -0.185 4.168 4.340 0.022 0.000 0.242 268 R C 2.089 178.419 176.300 0.051 0.000 1.142 268 R CA 2.412 58.548 56.100 0.059 0.000 0.960 268 R CB -1.166 29.155 30.300 0.035 0.000 0.858 268 R HN 0.945 nan 8.270 nan 0.000 0.439 269 E N 0.113 120.341 120.200 0.046 0.000 2.023 269 E HA -0.286 4.077 4.350 0.022 0.000 0.196 269 E C 1.885 178.524 176.600 0.066 0.000 1.003 269 E CA 1.805 58.233 56.400 0.047 0.000 0.809 269 E CB -0.274 29.453 29.700 0.045 0.000 0.755 269 E HN 0.610 nan 8.360 nan 0.000 0.449 270 E N -0.079 120.165 120.200 0.072 0.000 2.110 270 E HA -0.202 4.161 4.350 0.022 0.000 0.193 270 E C 2.071 178.728 176.600 0.095 0.000 0.988 270 E CA 1.227 57.676 56.400 0.082 0.000 0.804 270 E CB -0.174 29.569 29.700 0.071 0.000 0.745 270 E HN 0.181 nan 8.360 nan 0.000 0.458 271 S N -0.716 115.046 115.700 0.103 0.000 2.359 271 S HA -0.161 4.323 4.470 0.022 0.000 0.224 271 S C 1.972 176.643 174.600 0.119 0.000 1.035 271 S CA 1.979 60.262 58.200 0.138 0.000 1.018 271 S CB -0.472 62.840 63.200 0.187 0.000 0.876 271 S HN 0.393 nan 8.310 nan 0.000 0.448 272 T N 1.090 115.686 114.554 0.071 0.000 2.812 272 T HA -0.045 4.319 4.350 0.022 0.000 0.264 272 T C 1.952 176.697 174.700 0.074 0.000 1.042 272 T CA 1.770 63.893 62.100 0.040 0.000 1.140 272 T CB -0.928 67.942 68.868 0.003 0.000 0.870 272 T HN 0.485 nan 8.240 nan 0.000 0.445 273 T N 1.614 116.222 114.554 0.090 0.000 2.759 273 T HA -0.058 4.305 4.350 0.022 0.000 0.269 273 T C 2.001 176.787 174.700 0.145 0.000 1.042 273 T CA 0.934 63.109 62.100 0.126 0.000 1.140 273 T CB -0.277 68.690 68.868 0.165 0.000 0.864 273 T HN 0.167 nan 8.240 nan 0.000 0.455 274 V N 1.175 121.167 119.914 0.129 0.000 3.125 274 V HA 0.098 4.231 4.120 0.022 0.000 0.249 274 V C 1.356 177.529 176.094 0.132 0.000 1.113 274 V CA 0.405 62.783 62.300 0.131 0.000 1.106 274 V CB -0.075 31.815 31.823 0.112 0.000 0.768 274 V HN 0.511 nan 8.190 nan 0.000 0.468 275 S N 1.041 116.821 115.700 0.133 0.000 2.614 275 S HA 0.316 4.799 4.470 0.022 0.000 0.265 275 S C 0.573 175.266 174.600 0.155 0.000 1.303 275 S CA 0.072 58.354 58.200 0.138 0.000 1.000 275 S CB 1.134 64.434 63.200 0.165 0.000 0.935 275 S HN 0.552 nan 8.310 nan 0.000 0.551 276 S N 0.931 116.731 115.700 0.167 0.000 2.598 276 S HA 0.400 4.884 4.470 0.022 0.000 0.256 276 S C -0.378 174.393 174.600 0.285 0.000 1.350 276 S CA -0.383 57.952 58.200 0.224 0.000 0.984 276 S CB -0.091 63.268 63.200 0.266 0.000 0.930 276 S HN 0.777 nan 8.310 nan 0.000 0.577 277 K N -0.139 120.400 120.400 0.233 0.000 2.495 277 K HA 0.387 4.721 4.320 0.022 0.000 0.268 277 K C -0.703 176.011 176.600 0.191 0.000 1.008 277 K CA -0.805 55.588 56.287 0.177 0.000 0.882 277 K CB 1.615 34.169 32.500 0.091 0.000 1.443 277 K HN 0.756 nan 8.250 nan 0.000 0.447 278 R N 1.212 121.837 120.500 0.208 0.000 2.438 278 R HA 0.108 4.462 4.340 0.022 0.000 0.287 278 R C -0.603 175.754 176.300 0.095 0.000 1.077 278 R CA -0.220 55.991 56.100 0.185 0.000 1.034 278 R CB 0.206 30.488 30.300 -0.030 0.000 0.993 278 R HN 0.474 nan 8.270 nan 0.000 0.459 279 H N 5.022 124.140 119.070 0.081 0.000 3.091 279 H HA 0.070 4.639 4.556 0.022 0.000 0.289 279 H C -1.857 173.441 175.328 -0.050 0.000 0.995 279 H CA -0.715 55.345 56.048 0.019 0.000 1.461 279 H CB 0.389 30.175 29.762 0.041 0.000 1.510 279 H HN 0.390 nan 8.280 nan 0.000 0.546 280 P HA 0.130 nan 4.420 nan 0.000 0.279 280 P C -0.607 176.683 177.300 -0.017 0.000 1.239 280 P CA -0.165 62.935 63.100 0.001 0.000 0.789 280 P CB 1.254 32.956 31.700 0.003 0.000 0.933 281 M N 1.420 121.023 119.600 0.004 0.000 2.550 281 M HA 0.443 4.936 4.480 0.022 0.000 0.292 281 M C -0.247 176.075 176.300 0.036 0.000 1.221 281 M CA -0.441 54.859 55.300 0.001 0.000 0.873 281 M CB 2.878 35.495 32.600 0.027 0.000 1.727 281 M HN 0.266 nan 8.290 nan 0.000 0.459 282 T N 0.192 114.778 114.554 0.052 0.000 2.840 282 T HA 0.796 5.159 4.350 0.022 0.000 0.287 282 T C -0.850 173.836 174.700 -0.023 0.000 0.991 282 T CA -0.770 61.340 62.100 0.017 0.000 0.964 282 T CB 0.778 69.644 68.868 -0.002 0.000 0.954 282 T HN 0.644 nan 8.240 nan 0.000 0.438 283 M N 4.269 123.852 119.600 -0.028 0.000 2.125 283 M HA 0.378 4.872 4.480 0.022 0.000 0.321 283 M C -0.619 175.694 176.300 0.022 0.000 0.983 283 M CA -0.684 54.610 55.300 -0.010 0.000 0.934 283 M CB 1.518 34.155 32.600 0.061 0.000 1.542 283 M HN 0.568 nan 8.290 nan 0.000 0.424 284 H N 1.730 120.921 119.070 0.203 0.000 2.652 284 H HA 0.385 4.953 4.556 0.020 0.000 0.298 284 H C -0.859 174.573 175.328 0.172 0.000 1.076 284 H CA -0.483 55.674 56.048 0.183 0.000 1.360 284 H CB 1.395 31.252 29.762 0.158 0.000 1.421 284 H HN 0.713 nan 8.280 nan 0.000 0.464 285 C N 4.170 123.659 119.300 0.315 0.000 2.563 285 C HA 0.503 4.976 4.460 0.022 0.000 0.314 285 C C -0.481 174.633 174.990 0.208 0.000 1.199 285 C CA -0.699 58.470 59.018 0.251 0.000 1.564 285 C CB 0.976 28.866 27.740 0.249 0.000 2.173 285 C HN 0.896 nan 8.230 nan 0.000 0.485 286 K N 3.593 124.100 120.400 0.177 0.000 2.545 286 K HA 0.563 4.897 4.320 0.022 0.000 0.252 286 K C -1.162 175.622 176.600 0.307 0.000 0.948 286 K CA -0.015 56.342 56.287 0.118 0.000 0.827 286 K CB 1.467 33.894 32.500 -0.121 0.000 1.128 286 K HN 0.784 nan 8.250 nan 0.000 0.429 287 T N 1.947 116.676 114.554 0.292 0.000 2.812 287 T HA 0.508 4.871 4.350 0.022 0.000 0.282 287 T C -0.347 174.544 174.700 0.318 0.000 0.990 287 T CA -0.734 61.548 62.100 0.304 0.000 0.960 287 T CB 1.635 70.611 68.868 0.181 0.000 0.948 287 T HN 0.666 nan 8.240 nan 0.000 0.438 288 G N 1.108 110.092 108.800 0.306 0.000 2.453 288 G HA2 0.830 4.804 3.960 0.022 0.000 0.323 288 G HA3 0.830 4.804 3.960 0.022 0.000 0.323 288 G C -1.232 173.703 174.900 0.058 0.000 1.198 288 G CA -0.781 44.447 45.100 0.213 0.000 0.959 288 G HN 1.000 nan 8.290 nan 0.000 0.482 289 A N 0.410 123.263 122.820 0.054 0.000 2.610 289 A HA 0.888 5.222 4.320 0.022 0.000 0.291 289 A C 0.144 177.740 177.584 0.020 0.000 1.086 289 A CA -0.112 51.935 52.037 0.017 0.000 0.677 289 A CB 0.895 19.900 19.000 0.008 0.000 1.278 289 A HN 1.508 nan 8.150 nan 0.000 0.414 290 T N -0.936 113.622 114.554 0.007 0.000 2.824 290 T HA 0.387 4.751 4.350 0.022 0.000 0.277 290 T C 0.956 175.661 174.700 0.009 0.000 0.975 290 T CA -0.131 61.975 62.100 0.009 0.000 0.966 290 T CB 0.686 69.556 68.868 0.003 0.000 1.054 290 T HN 0.610 nan 8.240 nan 0.000 0.533 291 K N 0.591 120.997 120.400 0.010 0.000 2.103 291 K HA -0.139 4.195 4.320 0.022 0.000 0.207 291 K C 1.635 178.238 176.600 0.006 0.000 1.048 291 K CA 1.743 58.035 56.287 0.009 0.000 0.930 291 K CB -0.340 32.165 32.500 0.009 0.000 0.716 291 K HN 0.781 nan 8.250 nan 0.000 0.444 292 D N -0.429 119.974 120.400 0.004 0.000 2.392 292 D HA -0.046 4.607 4.640 0.022 0.000 0.228 292 D C 1.047 177.347 176.300 -0.001 0.000 1.003 292 D CA 0.951 54.953 54.000 0.002 0.000 0.917 292 D CB -0.228 40.574 40.800 0.002 0.000 0.890 292 D HN 0.326 nan 8.370 nan 0.000 0.532 293 G N 0.175 108.973 108.800 -0.003 0.000 2.159 293 G HA2 -0.340 3.634 3.960 0.022 0.000 0.256 293 G HA3 -0.340 3.634 3.960 0.022 0.000 0.256 293 G C 0.170 175.058 174.900 -0.021 0.000 0.977 293 G CA -0.094 44.999 45.100 -0.012 0.000 0.652 293 G HN 0.471 nan 8.290 nan 0.000 0.531 294 R N -0.147 120.346 120.500 -0.012 0.000 2.340 294 R HA 0.511 4.865 4.340 0.022 0.000 0.300 294 R C 0.838 177.129 176.300 -0.015 0.000 1.069 294 R CA -0.533 55.559 56.100 -0.012 0.000 0.984 294 R CB 0.624 30.922 30.300 -0.004 0.000 1.003 294 R HN 0.277 nan 8.270 nan 0.000 0.459 295 L N 3.407 124.619 121.223 -0.018 0.000 2.416 295 L HA -0.009 4.345 4.340 0.022 0.000 0.272 295 L C 1.201 178.060 176.870 -0.020 0.000 1.161 295 L CA 0.073 54.903 54.840 -0.016 0.000 0.845 295 L CB 0.739 42.794 42.059 -0.006 0.000 1.119 295 L HN 0.576 nan 8.230 nan 0.000 0.464 296 Q N 2.347 122.116 119.800 -0.051 0.000 2.422 296 Q HA 0.410 4.763 4.340 0.022 0.000 0.255 296 Q C -0.130 175.771 176.000 -0.165 0.000 0.864 296 Q CA 0.410 56.158 55.803 -0.092 0.000 0.968 296 Q CB 1.378 30.055 28.738 -0.102 0.000 1.130 296 Q HN 0.727 nan 8.270 nan 0.000 0.556 297 A N 0.045 122.727 122.820 -0.230 0.000 2.577 297 A HA 0.647 4.981 4.320 0.022 0.000 0.297 297 A C -1.385 176.079 177.584 -0.199 0.000 1.060 297 A CA -0.454 51.370 52.037 -0.356 0.000 0.697 297 A CB 1.582 20.055 19.000 -0.878 0.000 1.281 297 A HN -0.080 nan 8.150 nan 0.000 0.402 298 V N 1.494 121.384 119.914 -0.040 0.000 2.638 298 V HA 0.691 4.825 4.120 0.022 0.000 0.306 298 V C -0.352 175.862 176.094 0.201 0.000 1.052 298 V CA -0.369 62.013 62.300 0.136 0.000 0.885 298 V CB 1.776 33.667 31.823 0.114 0.000 0.999 298 V HN 0.962 nan 8.190 nan 0.000 0.424 299 Q N 3.058 123.048 119.800 0.317 0.000 2.274 299 Q HA 0.753 5.106 4.340 0.022 0.000 0.268 299 Q C -2.098 174.015 176.000 0.188 0.000 1.015 299 Q CA -0.353 55.609 55.803 0.265 0.000 0.775 299 Q CB 2.380 31.345 28.738 0.377 0.000 1.256 299 Q HN 0.583 nan 8.270 nan 0.000 0.442 300 V N 3.336 123.326 119.914 0.127 0.000 2.656 300 V HA 0.464 4.597 4.120 0.022 0.000 0.307 300 V C -0.938 175.202 176.094 0.077 0.000 1.051 300 V CA -0.673 61.692 62.300 0.109 0.000 0.893 300 V CB 1.924 33.793 31.823 0.077 0.000 0.999 300 V HN 0.819 nan 8.190 nan 0.000 0.426 301 E N 5.717 125.979 120.200 0.104 0.000 2.235 301 E HA 0.653 5.016 4.350 0.022 0.000 0.252 301 E C -0.892 175.683 176.600 -0.041 0.000 0.886 301 E CA -0.575 55.851 56.400 0.044 0.000 0.767 301 E CB 1.340 31.140 29.700 0.167 0.000 1.205 301 E HN 0.802 nan 8.360 nan 0.000 0.421 302 M N 1.710 121.164 119.600 -0.242 0.000 2.716 302 M HA 0.661 5.155 4.480 0.022 0.000 0.307 302 M C -1.538 174.438 176.300 -0.540 0.000 1.223 302 M CA -0.834 54.322 55.300 -0.240 0.000 0.871 302 M CB 1.764 34.352 32.600 -0.019 0.000 1.739 302 M HN 0.226 nan 8.290 nan 0.000 0.475 303 F N -0.318 119.686 119.950 0.090 0.000 2.565 303 F HA 0.839 5.378 4.527 0.021 0.000 0.313 303 F C 0.165 175.891 175.800 -0.123 0.000 1.091 303 F CA -0.608 57.431 58.000 0.064 0.000 0.915 303 F CB 2.667 41.687 39.000 0.035 0.000 1.208 303 F HN 0.833 nan 8.300 nan 0.000 0.453 304 G N 0.665 109.309 108.800 -0.260 0.000 2.617 304 G HA2 0.422 4.395 3.960 0.022 0.000 0.306 304 G HA3 0.422 4.395 3.960 0.022 0.000 0.306 304 G C -2.182 172.398 174.900 -0.533 0.000 1.360 304 G CA -0.535 43.977 45.100 -0.980 0.000 0.983 304 G HN 0.476 nan 8.290 nan 0.000 0.496 305 D N 1.443 121.682 120.400 -0.268 0.000 2.428 305 D HA 0.280 4.933 4.640 0.022 0.000 0.221 305 D C 0.948 177.195 176.300 -0.090 0.000 1.123 305 D CA -0.257 53.680 54.000 -0.104 0.000 0.869 305 D CB 1.631 42.397 40.800 -0.056 0.000 1.032 305 D HN 0.170 nan 8.370 nan 0.000 0.506 306 T N 1.968 116.515 114.554 -0.011 0.000 3.148 306 T HA 0.315 4.679 4.350 0.022 0.000 0.253 306 T C 0.870 175.522 174.700 -0.079 0.000 1.134 306 T CA 0.876 62.966 62.100 -0.017 0.000 1.051 306 T CB -0.452 68.517 68.868 0.169 0.000 0.959 306 T HN 0.778 nan 8.240 nan 0.000 0.525 307 G N 0.427 109.208 108.800 -0.031 0.000 2.642 307 G HA2 -0.100 3.873 3.960 0.022 0.000 0.231 307 G HA3 -0.100 3.873 3.960 0.022 0.000 0.231 307 G C 0.934 175.866 174.900 0.054 0.000 1.338 307 G CA -0.341 44.764 45.100 0.008 0.000 0.883 307 G HN 0.556 nan 8.290 nan 0.000 0.570 308 A N -1.321 121.482 122.820 -0.030 0.000 1.972 308 A HA 0.393 4.727 4.320 0.022 0.000 0.219 308 A C 0.948 178.308 177.584 -0.374 0.000 1.169 308 A CA 2.195 54.065 52.037 -0.279 0.000 0.635 308 A CB -0.204 18.517 19.000 -0.465 0.000 0.810 308 A HN 1.111 nan 8.150 nan 0.000 0.446 309 Y N -3.971 116.478 120.300 0.248 0.000 2.576 309 Y HA 0.555 5.119 4.550 0.022 0.000 0.346 309 Y C 1.275 177.269 175.900 0.157 0.000 1.018 309 Y CA -0.607 57.639 58.100 0.244 0.000 1.050 309 Y CB 1.557 40.110 38.460 0.154 0.000 1.280 309 Y HN 0.014 nan 8.280 nan 0.000 0.474 310 A N 0.840 123.804 122.820 0.241 0.000 1.877 310 A HA -0.067 4.266 4.320 0.022 0.000 0.216 310 A C 1.699 179.362 177.584 0.131 0.000 1.186 310 A CA 1.850 53.856 52.037 -0.052 0.000 0.620 310 A CB -0.928 18.068 19.000 -0.006 0.000 0.822 310 A HN 0.903 nan 8.150 nan 0.000 0.443 311 S N -2.433 113.350 115.700 0.138 0.000 3.711 311 S HA -0.317 4.167 4.470 0.022 0.000 0.625 311 S C 0.754 175.382 174.600 0.048 0.000 2.458 311 S CA 1.752 60.014 58.200 0.103 0.000 4.059 311 S CB -1.653 61.696 63.200 0.247 0.000 0.257 311 S HN 0.773 nan 8.310 nan 0.000 0.974 312 Y N 2.571 123.034 120.300 0.272 0.000 2.465 312 Y HA 0.233 4.796 4.550 0.022 0.000 0.311 312 Y C 2.089 178.130 175.900 0.236 0.000 1.204 312 Y CA 0.564 58.813 58.100 0.249 0.000 1.272 312 Y CB -0.804 37.894 38.460 0.397 0.000 1.083 312 Y HN 0.628 nan 8.280 nan 0.000 0.508 313 G N 1.513 110.581 108.800 0.446 0.000 2.556 313 G HA2 -0.291 3.682 3.960 0.022 0.000 0.220 313 G HA3 -0.291 3.682 3.960 0.022 0.000 0.220 313 G C -0.571 174.428 174.900 0.165 0.000 1.156 313 G CA 0.961 46.351 45.100 0.484 0.000 0.766 313 G HN 0.317 nan 8.290 nan 0.000 0.583 314 P HA -0.017 nan 4.420 nan 0.000 0.215 314 P C 2.274 179.465 177.300 -0.182 0.000 1.157 314 P CA 2.061 65.085 63.100 -0.125 0.000 0.863 314 P CB -0.205 31.445 31.700 -0.084 0.000 0.787 315 A N -0.783 121.959 122.820 -0.129 0.000 1.972 315 A HA -0.147 4.186 4.320 0.022 0.000 0.219 315 A C 2.280 179.671 177.584 -0.322 0.000 1.169 315 A CA 1.734 53.606 52.037 -0.275 0.000 0.635 315 A CB -1.678 17.092 19.000 -0.382 0.000 0.810 315 A HN 0.028 nan 8.150 nan 0.000 0.446 316 V N -0.235 119.563 119.914 -0.194 0.000 2.323 316 V HA -0.196 3.938 4.120 0.022 0.000 0.244 316 V C 2.343 178.238 176.094 -0.331 0.000 1.041 316 V CA 1.707 63.922 62.300 -0.142 0.000 1.025 316 V CB -0.598 31.176 31.823 -0.083 0.000 0.656 316 V HN 0.651 nan 8.190 nan 0.000 0.451 317 I N 0.735 120.860 120.570 -0.742 0.000 2.286 317 I HA -0.276 3.907 4.170 0.022 0.000 0.248 317 I C 2.686 178.522 176.117 -0.469 0.000 1.115 317 I CA 2.214 62.888 61.300 -1.044 0.000 1.392 317 I CB -0.114 37.043 38.000 -1.405 0.000 1.065 317 I HN 0.590 nan 8.210 nan 0.000 0.418 318 T N -1.372 112.980 114.554 -0.336 0.000 2.809 318 T HA -0.209 4.155 4.350 0.022 0.000 0.260 318 T C 2.139 176.770 174.700 -0.114 0.000 1.039 318 T CA 1.146 63.123 62.100 -0.206 0.000 1.141 318 T CB -0.458 68.304 68.868 -0.177 0.000 0.869 318 T HN 0.357 nan 8.240 nan 0.000 0.437 319 R N 0.996 121.438 120.500 -0.097 0.000 2.083 319 R HA 0.016 4.369 4.340 0.022 0.000 0.237 319 R C 2.761 179.142 176.300 0.135 0.000 1.137 319 R CA 1.570 57.699 56.100 0.049 0.000 0.951 319 R CB -0.902 29.386 30.300 -0.020 0.000 0.851 319 R HN 0.513 nan 8.270 nan 0.000 0.434 320 A N -0.269 122.561 122.820 0.017 0.000 1.940 320 A HA -0.147 4.186 4.320 0.022 0.000 0.219 320 A C 2.152 179.764 177.584 0.046 0.000 1.176 320 A CA 2.064 54.128 52.037 0.045 0.000 0.631 320 A CB -0.780 18.243 19.000 0.039 0.000 0.814 320 A HN 0.473 nan 8.150 nan 0.000 0.446 321 T N -0.671 113.868 114.554 -0.024 0.000 2.812 321 T HA -0.068 4.296 4.350 0.022 0.000 0.264 321 T C 1.785 176.462 174.700 -0.039 0.000 1.042 321 T CA 1.471 63.542 62.100 -0.048 0.000 1.140 321 T CB -0.242 68.562 68.868 -0.107 0.000 0.870 321 T HN 0.158 nan 8.240 nan 0.000 0.445 322 V N 0.825 120.719 119.914 -0.034 0.000 2.809 322 V HA -0.085 4.049 4.120 0.022 0.000 0.256 322 V C 1.685 177.663 176.094 -0.195 0.000 1.080 322 V CA 1.587 63.808 62.300 -0.131 0.000 1.102 322 V CB -0.533 31.174 31.823 -0.194 0.000 0.705 322 V HN 0.581 nan 8.190 nan 0.000 0.475 323 H N -1.559 117.486 119.070 -0.042 0.000 2.740 323 H HA 0.075 4.644 4.556 0.021 0.000 0.265 323 H C 2.093 177.424 175.328 0.005 0.000 0.978 323 H CA 0.608 56.636 56.048 -0.034 0.000 1.198 323 H CB -0.354 29.403 29.762 -0.007 0.000 1.467 323 H HN 0.596 nan 8.280 nan 0.000 0.511 324 C N 1.424 120.813 119.300 0.148 0.000 2.421 324 C HA -0.060 4.414 4.460 0.022 0.000 0.296 324 C C 2.240 177.319 174.990 0.149 0.000 1.470 324 C CA 0.310 59.427 59.018 0.164 0.000 1.779 324 C CB -1.222 26.573 27.740 0.092 0.000 1.715 324 C HN 0.561 nan 8.230 nan 0.000 0.564 325 M N 0.689 120.321 119.600 0.054 0.000 2.509 325 M HA 0.372 4.865 4.480 0.022 0.000 0.250 325 M C 0.936 177.209 176.300 -0.046 0.000 1.132 325 M CA 1.191 56.520 55.300 0.047 0.000 1.080 325 M CB -1.855 30.766 32.600 0.034 0.000 1.408 325 M HN 0.882 nan 8.290 nan 0.000 0.484 326 G N 2.227 110.813 108.800 -0.355 0.000 2.712 326 G HA2 -0.117 3.856 3.960 0.022 0.000 0.683 326 G HA3 -0.117 3.856 3.960 0.022 0.000 0.683 326 G C -2.768 171.579 174.900 -0.921 0.000 1.320 326 G CA -0.418 44.044 45.100 -1.064 0.000 0.847 326 G HN 0.285 nan 8.290 nan 0.000 0.553 327 P HA 0.251 nan 4.420 nan 0.000 0.237 327 P C -0.939 175.384 177.300 -1.629 0.000 1.723 327 P CA 0.456 62.727 63.100 -1.381 0.000 0.882 327 P CB -0.645 30.479 31.700 -0.960 0.000 1.810 328 Y N -1.756 118.209 120.300 -0.559 0.000 2.499 328 Y HA 0.286 4.862 4.550 0.044 0.000 0.347 328 Y C 0.517 176.540 175.900 0.205 0.000 0.987 328 Y CA -1.773 56.252 58.100 -0.124 0.000 1.044 328 Y CB 1.278 39.685 38.460 -0.088 0.000 1.245 328 Y HN -0.336 nan 8.280 nan 0.000 0.461 329 V N 3.748 123.900 119.914 0.397 0.000 2.421 329 V HA 0.241 4.375 4.120 0.022 0.000 0.271 329 V C -0.318 175.872 176.094 0.161 0.000 1.031 329 V CA -0.377 62.050 62.300 0.212 0.000 1.032 329 V CB -0.058 31.838 31.823 0.123 0.000 1.009 329 V HN 0.536 nan 8.190 nan 0.000 0.477 330 V N 8.100 128.100 119.914 0.144 0.000 2.380 330 V HA 0.306 4.439 4.120 0.022 0.000 0.286 330 V C -1.107 175.100 176.094 0.188 0.000 1.015 330 V CA -1.070 61.305 62.300 0.124 0.000 0.834 330 V CB 1.915 33.806 31.823 0.113 0.000 1.009 330 V HN 0.689 nan 8.190 nan 0.000 0.428 331 P HA -0.044 nan 4.420 nan 0.000 0.230 331 P C -0.004 177.271 177.300 -0.042 0.000 1.158 331 P CA 0.797 63.961 63.100 0.105 0.000 0.769 331 P CB 0.470 32.167 31.700 -0.006 0.000 0.807 332 N N -0.148 118.556 118.700 0.007 0.000 2.500 332 N HA 0.330 5.083 4.740 0.022 0.000 0.291 332 N C -1.351 174.179 175.510 0.033 0.000 1.092 332 N CA -0.335 52.674 53.050 -0.068 0.000 0.890 332 N CB 3.049 41.431 38.487 -0.175 0.000 1.466 332 N HN -0.227 nan 8.380 nan 0.000 0.507 333 V N 1.443 121.441 119.914 0.140 0.000 2.841 333 V HA 0.554 4.688 4.120 0.022 0.000 0.310 333 V C -0.256 175.884 176.094 0.076 0.000 1.090 333 V CA -0.812 61.555 62.300 0.112 0.000 0.930 333 V CB 3.023 34.919 31.823 0.121 0.000 1.014 333 V HN 0.604 nan 8.190 nan 0.000 0.425 334 R N 2.463 122.993 120.500 0.049 0.000 2.574 334 R HA 0.857 5.210 4.340 0.022 0.000 0.288 334 R C -2.280 173.988 176.300 -0.053 0.000 1.004 334 R CA -0.380 55.711 56.100 -0.015 0.000 0.895 334 R CB 2.269 32.615 30.300 0.077 0.000 1.191 334 R HN 0.551 nan 8.270 nan 0.000 0.444 335 V N 3.834 123.621 119.914 -0.212 0.000 2.623 335 V HA 0.371 4.505 4.120 0.022 0.000 0.304 335 V C -1.053 174.927 176.094 -0.189 0.000 1.054 335 V CA -0.857 61.355 62.300 -0.147 0.000 0.882 335 V CB 2.057 33.813 31.823 -0.112 0.000 1.002 335 V HN 0.789 nan 8.190 nan 0.000 0.424 336 D N 3.625 123.994 120.400 -0.053 0.000 2.391 336 D HA 0.749 5.402 4.640 0.022 0.000 0.245 336 D C -0.429 175.816 176.300 -0.092 0.000 1.069 336 D CA -0.012 53.992 54.000 0.006 0.000 0.831 336 D CB 2.512 43.358 40.800 0.076 0.000 1.204 336 D HN 0.756 nan 8.370 nan 0.000 0.503 337 A N 2.623 125.388 122.820 -0.091 0.000 2.398 337 A HA 0.577 4.910 4.320 0.022 0.000 0.301 337 A C -0.739 176.807 177.584 -0.062 0.000 1.041 337 A CA -0.767 51.203 52.037 -0.113 0.000 0.711 337 A CB 1.756 20.697 19.000 -0.098 0.000 1.240 337 A HN 0.395 nan 8.150 nan 0.000 0.420 338 K N 2.510 122.906 120.400 -0.007 0.000 2.578 338 K HA 0.603 4.936 4.320 0.022 0.000 0.250 338 K C -2.014 174.858 176.600 0.453 0.000 0.955 338 K CA -0.390 55.996 56.287 0.165 0.000 0.825 338 K CB 0.864 33.465 32.500 0.168 0.000 1.151 338 K HN 0.465 nan 8.250 nan 0.000 0.432 339 F N 3.613 123.600 119.950 0.062 0.000 2.436 339 F HA 0.379 4.918 4.527 0.021 0.000 0.340 339 F C 0.091 175.966 175.800 0.125 0.000 1.113 339 F CA -0.913 57.157 58.000 0.116 0.000 1.022 339 F CB 1.825 40.886 39.000 0.103 0.000 1.128 339 F HN 0.246 nan 8.300 nan 0.000 0.466 340 V N 1.374 121.412 119.914 0.207 0.000 2.864 340 V HA 0.583 4.717 4.120 0.022 0.000 0.314 340 V C -1.308 174.833 176.094 0.077 0.000 1.073 340 V CA -1.056 61.333 62.300 0.148 0.000 0.956 340 V CB 1.634 33.544 31.823 0.146 0.000 1.023 340 V HN 0.509 nan 8.190 nan 0.000 0.435 341 Y N 2.454 122.819 120.300 0.108 0.000 2.319 341 Y HA 0.656 5.220 4.550 0.023 0.000 0.328 341 Y C 1.114 176.986 175.900 -0.047 0.000 1.133 341 Y CA 0.766 58.878 58.100 0.020 0.000 1.265 341 Y CB 1.520 40.011 38.460 0.052 0.000 1.218 341 Y HN 1.098 nan 8.280 nan 0.000 0.508 342 T N -1.784 112.816 114.554 0.076 0.000 2.787 342 T HA 0.344 4.708 4.350 0.022 0.000 0.297 342 T C -0.168 174.436 174.700 -0.160 0.000 1.221 342 T CA -1.142 60.914 62.100 -0.073 0.000 1.006 342 T CB 1.018 69.859 68.868 -0.043 0.000 1.328 342 T HN 0.505 nan 8.240 nan 0.000 0.509 343 N N 0.105 118.626 118.700 -0.298 0.000 2.362 343 N HA 0.210 4.963 4.740 0.022 0.000 0.204 343 N C 0.072 175.589 175.510 0.011 0.000 1.166 343 N CA -0.311 52.576 53.050 -0.272 0.000 0.831 343 N CB -0.178 38.030 38.487 -0.465 0.000 1.008 343 N HN 0.468 nan 8.380 nan 0.000 0.472 344 N N 0.766 119.511 118.700 0.075 0.000 2.381 344 N HA 0.182 4.935 4.740 0.022 0.000 0.254 344 N C -2.502 173.072 175.510 0.106 0.000 1.264 344 N CA -1.331 51.828 53.050 0.181 0.000 0.942 344 N CB 0.529 39.097 38.487 0.136 0.000 1.190 344 N HN -0.082 nan 8.380 nan 0.000 0.495 345 P HA -0.097 nan 4.420 nan 0.000 0.267 345 P C -0.537 176.815 177.300 0.085 0.000 1.200 345 P CA 0.281 63.445 63.100 0.106 0.000 0.772 345 P CB 0.446 32.201 31.700 0.091 0.000 0.855 346 M N 2.572 122.253 119.600 0.134 0.000 2.327 346 M HA 0.014 4.508 4.480 0.022 0.000 0.353 346 M C -0.486 175.856 176.300 0.070 0.000 1.539 346 M CA 0.964 56.350 55.300 0.145 0.000 1.039 346 M CB -0.132 32.631 32.600 0.272 0.000 1.967 346 M HN 0.232 nan 8.290 nan 0.000 0.459 347 S N 3.981 119.639 115.700 -0.070 0.000 2.499 347 S HA 0.723 5.206 4.470 0.022 0.000 0.279 347 S C 0.323 174.907 174.600 -0.028 0.000 1.219 347 S CA -0.430 57.592 58.200 -0.297 0.000 1.062 347 S CB 1.516 64.031 63.200 -1.141 0.000 0.978 347 S HN 0.944 nan 8.310 nan 0.000 0.489 348 G N 1.145 110.096 108.800 0.252 0.000 3.310 348 G HA2 0.679 4.652 3.960 0.022 0.000 0.174 348 G HA3 0.679 4.652 3.960 0.022 0.000 0.174 348 G C -1.156 174.119 174.900 0.626 0.000 1.097 348 G CA -0.280 45.136 45.100 0.527 0.000 0.795 348 G HN 0.870 nan 8.290 nan 0.000 0.670 349 A N -0.245 122.883 122.820 0.512 0.000 2.274 349 A HA 0.732 5.065 4.320 0.022 0.000 0.309 349 A C -1.463 176.294 177.584 0.288 0.000 1.226 349 A CA -0.462 51.696 52.037 0.201 0.000 0.853 349 A CB -0.008 18.740 19.000 -0.419 0.000 1.146 349 A HN 0.752 nan 8.150 nan 0.000 0.518 350 F N 2.943 122.897 119.950 0.006 0.000 2.585 350 F HA 0.431 4.973 4.527 0.025 0.000 0.319 350 F C 0.601 176.317 175.800 -0.139 0.000 1.165 350 F CA -1.123 56.866 58.000 -0.019 0.000 0.949 350 F CB 1.104 39.980 39.000 -0.206 0.000 1.218 350 F HN 0.781 nan 8.300 nan 0.000 0.453 351 R N 4.149 124.885 120.500 0.395 0.000 4.339 351 R HA -0.151 4.202 4.340 0.022 0.000 0.105 351 R C 0.838 177.107 176.300 -0.052 0.000 0.301 351 R CA 1.852 58.023 56.100 0.119 0.000 0.787 351 R CB -0.773 29.682 30.300 0.260 0.000 1.118 351 R HN 1.143 nan 8.270 nan 0.000 0.220 352 G N 3.134 111.853 108.800 -0.135 0.000 2.380 352 G HA2 -0.256 3.717 3.960 0.022 0.000 0.197 352 G HA3 -0.256 3.717 3.960 0.022 0.000 0.197 352 G C 0.376 175.292 174.900 0.026 0.000 1.001 352 G CA -0.220 44.834 45.100 -0.078 0.000 0.668 352 G HN 0.672 nan 8.290 nan 0.000 0.483 353 F N 0.564 120.506 119.950 -0.014 0.000 2.943 353 F HA -0.092 4.448 4.527 0.021 0.000 0.258 353 F C 1.974 177.755 175.800 -0.031 0.000 0.995 353 F CA 1.466 59.456 58.000 -0.016 0.000 0.896 353 F CB -1.090 37.880 39.000 -0.050 0.000 0.821 353 F HN 1.693 nan 8.300 nan 0.000 0.828 354 G N -1.615 107.283 108.800 0.163 0.000 2.225 354 G HA2 -0.369 3.604 3.960 0.022 0.000 0.254 354 G HA3 -0.369 3.604 3.960 0.022 0.000 0.254 354 G C 0.682 175.597 174.900 0.024 0.000 0.988 354 G CA 0.154 45.313 45.100 0.100 0.000 0.625 354 G HN 0.513 nan 8.290 nan 0.000 0.527 355 V N 1.289 121.187 119.914 -0.026 0.000 2.591 355 V HA -0.024 4.109 4.120 0.022 0.000 0.249 355 V C 0.589 176.634 176.094 -0.083 0.000 1.053 355 V CA 2.265 64.517 62.300 -0.080 0.000 1.068 355 V CB -0.753 30.959 31.823 -0.185 0.000 0.689 355 V HN 0.334 nan 8.190 nan 0.000 0.462 356 P HA -0.156 nan 4.420 nan 0.000 0.215 356 P C 1.614 178.842 177.300 -0.120 0.000 1.153 356 P CA 1.302 64.331 63.100 -0.119 0.000 0.853 356 P CB 0.005 31.613 31.700 -0.155 0.000 0.788 357 Q N -0.575 119.174 119.800 -0.085 0.000 2.079 357 Q HA -0.071 4.282 4.340 0.022 0.000 0.200 357 Q C 2.248 178.191 176.000 -0.094 0.000 0.974 357 Q CA 1.858 57.625 55.803 -0.061 0.000 0.840 357 Q CB -1.303 27.432 28.738 -0.005 0.000 0.898 357 Q HN 0.158 nan 8.270 nan 0.000 0.430 358 A N 0.705 123.474 122.820 -0.084 0.000 1.933 358 A HA -0.210 4.123 4.320 0.022 0.000 0.218 358 A C 2.264 179.632 177.584 -0.360 0.000 1.175 358 A CA 1.778 53.756 52.037 -0.099 0.000 0.628 358 A CB -0.881 18.136 19.000 0.029 0.000 0.814 358 A HN 0.462 nan 8.150 nan 0.000 0.444 359 S N -0.319 115.092 115.700 -0.482 0.000 2.383 359 S HA -0.123 4.361 4.470 0.022 0.000 0.227 359 S C 1.741 175.954 174.600 -0.644 0.000 1.026 359 S CA 1.347 58.960 58.200 -0.978 0.000 0.981 359 S CB -0.988 61.971 63.200 -0.402 0.000 0.818 359 S HN 0.247 nan 8.310 nan 0.000 0.472 360 V N 1.269 120.972 119.914 -0.352 0.000 2.380 360 V HA -0.241 3.893 4.120 0.022 0.000 0.251 360 V C 2.898 178.731 176.094 -0.435 0.000 1.063 360 V CA 1.817 63.974 62.300 -0.237 0.000 1.055 360 V CB -1.196 30.569 31.823 -0.096 0.000 0.657 360 V HN 0.872 nan 8.190 nan 0.000 0.455 361 C N 0.892 119.843 119.300 -0.582 0.000 2.541 361 C HA -0.152 4.321 4.460 0.022 0.000 0.282 361 C C 2.993 177.634 174.990 -0.581 0.000 1.263 361 C CA 1.353 59.804 59.018 -0.946 0.000 1.709 361 C CB -1.290 26.137 27.740 -0.522 0.000 2.097 361 C HN 0.813 nan 8.230 nan 0.000 0.480 362 H N -0.548 118.392 119.070 -0.216 0.000 2.421 362 H HA -0.067 4.499 4.556 0.016 0.000 0.298 362 H C 1.530 176.861 175.328 0.006 0.000 1.087 362 H CA 1.511 57.528 56.048 -0.052 0.000 1.330 362 H CB -0.458 29.336 29.762 0.054 0.000 1.388 362 H HN 0.456 nan 8.280 nan 0.000 0.526 363 E N 1.149 121.384 120.200 0.058 0.000 2.158 363 E HA -0.015 4.349 4.350 0.022 0.000 0.191 363 E C 2.611 179.241 176.600 0.050 0.000 0.982 363 E CA 0.781 57.256 56.400 0.125 0.000 0.823 363 E CB -0.504 29.233 29.700 0.062 0.000 0.766 363 E HN 0.695 nan 8.360 nan 0.000 0.468 364 G N 1.350 110.131 108.800 -0.031 0.000 2.408 364 G HA2 -0.253 3.721 3.960 0.022 0.000 0.217 364 G HA3 -0.253 3.721 3.960 0.022 0.000 0.217 364 G C 1.540 176.539 174.900 0.165 0.000 1.150 364 G CA 0.371 45.542 45.100 0.117 0.000 0.776 364 G HN 0.136 nan 8.290 nan 0.000 0.542 365 Q N -0.190 119.672 119.800 0.104 0.000 2.046 365 Q HA 0.001 4.355 4.340 0.022 0.000 0.200 365 Q C 2.769 178.815 176.000 0.076 0.000 0.975 365 Q CA 0.859 56.742 55.803 0.134 0.000 0.836 365 Q CB -0.427 28.380 28.738 0.115 0.000 0.896 365 Q HN 0.355 nan 8.270 nan 0.000 0.428 366 M N 0.484 120.108 119.600 0.040 0.000 2.149 366 M HA -0.141 4.352 4.480 0.022 0.000 0.261 366 M C 1.587 177.887 176.300 0.001 0.000 1.064 366 M CA 1.316 56.595 55.300 -0.035 0.000 1.102 366 M CB -1.347 31.192 32.600 -0.101 0.000 1.369 366 M HN 0.268 nan 8.290 nan 0.000 0.408 367 N N 0.167 118.893 118.700 0.042 0.000 2.270 367 N HA -0.024 4.729 4.740 0.022 0.000 0.181 367 N C 1.717 177.254 175.510 0.046 0.000 1.016 367 N CA 1.011 54.090 53.050 0.047 0.000 0.870 367 N CB -0.037 38.488 38.487 0.062 0.000 0.979 367 N HN 0.356 nan 8.380 nan 0.000 0.431 368 A N 0.810 123.668 122.820 0.062 0.000 1.968 368 A HA 0.000 4.333 4.320 0.022 0.000 0.217 368 A C 2.075 179.683 177.584 0.040 0.000 1.169 368 A CA 0.704 52.775 52.037 0.057 0.000 0.638 368 A CB -0.447 18.602 19.000 0.081 0.000 0.812 368 A HN 0.152 nan 8.150 nan 0.000 0.446 369 L N -0.734 120.509 121.223 0.034 0.000 1.994 369 L HA -0.193 4.160 4.340 0.022 0.000 0.208 369 L C 3.147 180.023 176.870 0.009 0.000 1.071 369 L CA 1.177 56.029 54.840 0.019 0.000 0.745 369 L CB -0.586 41.474 42.059 0.000 0.000 0.892 369 L HN 0.435 nan 8.230 nan 0.000 0.431 370 A N 0.037 122.859 122.820 0.004 0.000 1.908 370 A HA -0.284 4.049 4.320 0.022 0.000 0.218 370 A C 2.366 179.957 177.584 0.011 0.000 1.181 370 A CA 2.191 54.231 52.037 0.005 0.000 0.627 370 A CB -0.483 18.523 19.000 0.010 0.000 0.818 370 A HN 0.360 nan 8.150 nan 0.000 0.445 371 K N -0.443 119.966 120.400 0.015 0.000 2.025 371 K HA -0.045 4.289 4.320 0.022 0.000 0.207 371 K C 2.178 178.784 176.600 0.010 0.000 1.049 371 K CA 1.253 57.547 56.287 0.012 0.000 0.933 371 K CB -0.363 32.146 32.500 0.015 0.000 0.714 371 K HN 0.336 nan 8.250 nan 0.000 0.438 372 A N 1.131 123.960 122.820 0.014 0.000 1.902 372 A HA -0.084 4.250 4.320 0.022 0.000 0.217 372 A C 1.922 179.512 177.584 0.011 0.000 1.181 372 A CA 1.216 53.261 52.037 0.013 0.000 0.623 372 A CB -0.503 18.508 19.000 0.019 0.000 0.818 372 A HN 0.356 nan 8.150 nan 0.000 0.443 373 L N -0.564 120.665 121.223 0.010 0.000 2.627 373 L HA 0.158 4.512 4.340 0.022 0.000 0.233 373 L C 1.510 178.384 176.870 0.006 0.000 1.144 373 L CA 0.329 55.174 54.840 0.008 0.000 0.892 373 L CB -0.608 41.455 42.059 0.006 0.000 1.039 373 L HN 0.574 nan 8.230 nan 0.000 0.442 374 G N 0.969 109.772 108.800 0.006 0.000 2.341 374 G HA2 -0.315 3.658 3.960 0.022 0.000 0.292 374 G HA3 -0.315 3.658 3.960 0.022 0.000 0.292 374 G C 0.174 175.078 174.900 0.006 0.000 1.021 374 G CA 0.405 45.507 45.100 0.004 0.000 0.905 374 G HN 0.334 nan 8.290 nan 0.000 0.508 375 M N -0.656 118.949 119.600 0.008 0.000 2.573 375 M HA 0.399 4.892 4.480 0.022 0.000 0.309 375 M C 0.223 176.536 176.300 0.022 0.000 1.202 375 M CA -0.854 54.454 55.300 0.013 0.000 0.975 375 M CB 1.033 33.639 32.600 0.009 0.000 1.600 375 M HN 0.165 nan 8.290 nan 0.000 0.479 376 D N 2.258 122.681 120.400 0.037 0.000 2.348 376 D HA 0.140 4.794 4.640 0.022 0.000 0.253 376 D C -1.537 174.811 176.300 0.079 0.000 1.161 376 D CA -1.555 52.486 54.000 0.069 0.000 0.876 376 D CB 1.030 41.893 40.800 0.105 0.000 1.160 376 D HN 0.201 nan 8.370 nan 0.000 0.459 377 P HA -0.233 nan 4.420 nan 0.000 0.217 377 P C 1.418 178.768 177.300 0.083 0.000 1.151 377 P CA 0.940 64.092 63.100 0.087 0.000 0.849 377 P CB 0.199 31.967 31.700 0.114 0.000 0.787 378 I N 0.438 121.077 120.570 0.115 0.000 2.353 378 I HA -0.135 4.049 4.170 0.022 0.000 0.248 378 I C 1.948 178.091 176.117 0.043 0.000 1.119 378 I CA 1.439 62.775 61.300 0.060 0.000 1.417 378 I CB -1.456 36.550 38.000 0.010 0.000 1.078 378 I HN -0.043 nan 8.210 nan 0.000 0.421 379 D N 0.710 121.140 120.400 0.050 0.000 2.097 379 D HA -0.151 4.502 4.640 0.022 0.000 0.197 379 D C 2.246 178.554 176.300 0.013 0.000 0.984 379 D CA 0.969 54.989 54.000 0.032 0.000 0.826 379 D CB -0.147 40.675 40.800 0.036 0.000 0.973 379 D HN 0.291 nan 8.370 nan 0.000 0.460 380 I N 0.617 121.187 120.570 -0.001 0.000 2.454 380 I HA -0.244 3.940 4.170 0.022 0.000 0.254 380 I C 2.095 178.163 176.117 -0.082 0.000 1.156 380 I CA 1.052 62.328 61.300 -0.040 0.000 1.433 380 I CB 0.173 38.141 38.000 -0.053 0.000 1.082 380 I HN -0.097 nan 8.210 nan 0.000 0.432 381 R N 0.194 120.667 120.500 -0.046 0.000 2.100 381 R HA 0.036 4.389 4.340 0.022 0.000 0.220 381 R C 2.246 178.594 176.300 0.080 0.000 1.091 381 R CA 1.152 57.249 56.100 -0.006 0.000 0.986 381 R CB -0.138 30.224 30.300 0.103 0.000 0.888 381 R HN 0.362 nan 8.270 nan 0.000 0.444 382 I N 0.912 121.514 120.570 0.053 0.000 2.286 382 I HA -0.261 3.923 4.170 0.022 0.000 0.248 382 I C 2.273 178.421 176.117 0.051 0.000 1.115 382 I CA 0.791 62.123 61.300 0.054 0.000 1.392 382 I CB -0.206 37.815 38.000 0.034 0.000 1.065 382 I HN 0.146 nan 8.210 nan 0.000 0.418 383 L N 1.134 122.375 121.223 0.031 0.000 2.042 383 L HA -0.191 4.162 4.340 0.022 0.000 0.210 383 L C 1.827 178.721 176.870 0.040 0.000 1.076 383 L CA 2.026 56.880 54.840 0.024 0.000 0.749 383 L CB -0.687 41.374 42.059 0.004 0.000 0.893 383 L HN 0.249 nan 8.230 nan 0.000 0.432 384 N N -0.121 118.606 118.700 0.045 0.000 2.280 384 N HA 0.192 4.945 4.740 0.022 0.000 0.192 384 N C 0.544 176.188 175.510 0.224 0.000 1.109 384 N CA 0.610 53.716 53.050 0.093 0.000 0.855 384 N CB 0.046 38.534 38.487 0.002 0.000 0.974 384 N HN 0.384 nan 8.380 nan 0.000 0.482 385 A N 0.900 123.846 122.820 0.210 0.000 2.507 385 A HA 0.003 4.336 4.320 0.022 0.000 0.235 385 A C 0.126 177.835 177.584 0.208 0.000 1.070 385 A CA 0.124 52.284 52.037 0.205 0.000 0.768 385 A CB -0.203 18.873 19.000 0.126 0.000 1.011 385 A HN 0.338 nan 8.150 nan 0.000 0.502 386 H N 0.499 119.574 119.070 0.009 0.000 2.790 386 H HA 0.274 4.844 4.556 0.023 0.000 0.358 386 H C 0.020 175.339 175.328 -0.014 0.000 1.103 386 H CA 0.232 56.266 56.048 -0.023 0.000 1.426 386 H CB 0.482 30.202 29.762 -0.071 0.000 1.424 386 H HN 0.701 nan 8.280 nan 0.000 0.599 387 Q N 0.933 120.777 119.800 0.075 0.000 2.511 387 Q HA 0.254 4.608 4.340 0.022 0.000 0.289 387 Q C -0.975 175.021 176.000 -0.007 0.000 1.021 387 Q CA -1.028 54.795 55.803 0.034 0.000 0.785 387 Q CB 2.872 31.626 28.738 0.027 0.000 1.472 387 Q HN 0.341 nan 8.270 nan 0.000 0.411 388 V N 1.379 121.290 119.914 -0.006 0.000 2.557 388 V HA 0.133 4.267 4.120 0.022 0.000 0.301 388 V C 1.221 177.298 176.094 -0.028 0.000 1.026 388 V CA 2.344 64.632 62.300 -0.020 0.000 1.137 388 V CB 0.111 31.928 31.823 -0.011 0.000 0.917 388 V HN 1.129 nan 8.190 nan 0.000 0.484 389 G N 3.719 112.492 108.800 -0.046 0.000 2.259 389 G HA2 -0.083 3.890 3.960 0.022 0.000 0.217 389 G HA3 -0.083 3.890 3.960 0.022 0.000 0.217 389 G C 0.473 175.335 174.900 -0.063 0.000 1.001 389 G CA 0.085 45.159 45.100 -0.044 0.000 0.627 389 G HN 1.500 nan 8.290 nan 0.000 0.501 390 A N 0.544 123.308 122.820 -0.094 0.000 2.483 390 A HA 0.547 4.880 4.320 0.022 0.000 0.238 390 A C 0.531 178.015 177.584 -0.166 0.000 1.070 390 A CA 1.047 53.004 52.037 -0.133 0.000 0.770 390 A CB 0.344 19.217 19.000 -0.211 0.000 1.008 390 A HN 0.588 nan 8.150 nan 0.000 0.497 391 K N 1.968 122.294 120.400 -0.123 0.000 2.211 391 K HA 0.446 4.779 4.320 0.022 0.000 0.275 391 K C -1.033 175.442 176.600 -0.209 0.000 1.024 391 K CA -0.607 55.614 56.287 -0.111 0.000 0.887 391 K CB 0.359 32.864 32.500 0.009 0.000 1.084 391 K HN 0.505 nan 8.250 nan 0.000 0.463 392 L N 3.062 124.110 121.223 -0.291 0.000 2.421 392 L HA 0.247 4.600 4.340 0.022 0.000 0.263 392 L C 1.273 177.746 176.870 -0.662 0.000 1.122 392 L CA 0.486 55.093 54.840 -0.388 0.000 0.804 392 L CB 0.970 42.843 42.059 -0.310 0.000 1.150 392 L HN 0.859 nan 8.230 nan 0.000 0.457 393 A N 0.526 122.916 122.820 -0.717 0.000 2.225 393 A HA -0.104 4.230 4.320 0.022 0.000 0.215 393 A C 1.494 178.663 177.584 -0.693 0.000 1.164 393 A CA 1.638 53.038 52.037 -1.062 0.000 0.710 393 A CB -0.937 17.786 19.000 -0.461 0.000 0.780 393 A HN 0.849 nan 8.150 nan 0.000 0.473 394 T N -5.857 108.435 114.554 -0.437 0.000 3.092 394 T HA 0.448 4.811 4.350 0.022 0.000 0.258 394 T C 1.297 175.898 174.700 -0.166 0.000 1.031 394 T CA 0.964 62.925 62.100 -0.233 0.000 0.925 394 T CB 0.347 69.107 68.868 -0.180 0.000 1.036 394 T HN 1.542 nan 8.240 nan 0.000 0.544 395 G N 1.121 109.791 108.800 -0.218 0.000 2.213 395 G HA2 -0.269 3.704 3.960 0.022 0.000 0.236 395 G HA3 -0.269 3.704 3.960 0.022 0.000 0.236 395 G C -0.053 174.794 174.900 -0.089 0.000 0.991 395 G CA 0.089 45.146 45.100 -0.072 0.000 0.629 395 G HN 0.871 nan 8.290 nan 0.000 0.517 396 Q N 0.640 120.358 119.800 -0.136 0.000 2.332 396 Q HA 0.519 4.872 4.340 0.022 0.000 0.263 396 Q C -0.087 175.835 176.000 -0.130 0.000 0.979 396 Q CA -0.070 55.662 55.803 -0.118 0.000 0.885 396 Q CB 1.372 30.034 28.738 -0.127 0.000 1.218 396 Q HN 0.657 nan 8.270 nan 0.000 0.405 397 V N 6.363 126.219 119.914 -0.096 0.000 2.435 397 V HA 0.353 4.487 4.120 0.022 0.000 0.290 397 V C -0.495 175.542 176.094 -0.094 0.000 1.030 397 V CA -0.730 61.512 62.300 -0.096 0.000 0.881 397 V CB 1.232 33.018 31.823 -0.062 0.000 0.983 397 V HN 0.823 nan 8.190 nan 0.000 0.445 398 L N 6.272 127.425 121.223 -0.115 0.000 2.462 398 L HA 0.321 4.674 4.340 0.022 0.000 0.272 398 L C 1.048 177.884 176.870 -0.058 0.000 1.166 398 L CA 0.391 55.177 54.840 -0.090 0.000 0.880 398 L CB 0.553 42.547 42.059 -0.108 0.000 1.142 398 L HN 0.761 nan 8.230 nan 0.000 0.473 399 E N 1.941 122.116 120.200 -0.042 0.000 2.447 399 E HA 0.048 4.411 4.350 0.022 0.000 0.204 399 E C -0.357 176.231 176.600 -0.019 0.000 0.977 399 E CA 0.069 56.452 56.400 -0.029 0.000 0.950 399 E CB 0.553 30.238 29.700 -0.026 0.000 0.975 399 E HN 0.838 nan 8.360 nan 0.000 0.496 400 N N -1.980 116.710 118.700 -0.017 0.000 3.261 400 N HA 0.045 4.798 4.740 0.022 0.000 0.248 400 N C -0.984 174.525 175.510 -0.003 0.000 1.498 400 N CA -0.512 52.533 53.050 -0.007 0.000 0.884 400 N CB 1.086 39.570 38.487 -0.005 0.000 1.428 400 N HN -0.178 nan 8.380 nan 0.000 0.517 401 S N -1.010 114.692 115.700 0.003 0.000 3.310 401 S HA -0.105 4.379 4.470 0.022 0.000 0.381 401 S C -1.008 173.597 174.600 0.009 0.000 0.908 401 S CA 0.383 58.588 58.200 0.008 0.000 1.333 401 S CB -1.263 61.942 63.200 0.009 0.000 0.931 401 S HN 0.784 nan 8.310 nan 0.000 0.570 402 V N 2.781 122.702 119.914 0.011 0.000 2.462 402 V HA 0.649 4.783 4.120 0.022 0.000 0.288 402 V C 0.794 176.898 176.094 0.017 0.000 1.020 402 V CA -0.007 62.303 62.300 0.018 0.000 0.857 402 V CB 1.462 33.298 31.823 0.022 0.000 1.013 402 V HN 0.761 nan 8.190 nan 0.000 0.431 403 G N 2.957 111.765 108.800 0.013 0.000 4.637 403 G HA2 0.238 4.211 3.960 0.022 0.000 0.294 403 G HA3 0.238 4.211 3.960 0.022 0.000 0.294 403 G C 0.661 175.564 174.900 0.005 0.000 1.215 403 G CA -0.095 45.011 45.100 0.010 0.000 0.943 403 G HN 0.593 nan 8.290 nan 0.000 0.572 404 L N 0.288 121.513 121.223 0.004 0.000 2.056 404 L HA 0.149 4.502 4.340 0.022 0.000 0.207 404 L C 2.400 179.272 176.870 0.004 0.000 1.078 404 L CA 1.709 56.544 54.840 -0.009 0.000 0.749 404 L CB -0.295 41.745 42.059 -0.032 0.000 0.901 404 L HN 0.317 nan 8.230 nan 0.000 0.433 405 I N -0.545 120.035 120.570 0.017 0.000 2.361 405 I HA -0.258 3.925 4.170 0.022 0.000 0.251 405 I C 2.474 178.596 176.117 0.007 0.000 1.133 405 I CA 1.370 62.682 61.300 0.019 0.000 1.413 405 I CB -0.274 37.741 38.000 0.025 0.000 1.073 405 I HN 0.455 nan 8.210 nan 0.000 0.424 406 E N 0.598 120.801 120.200 0.005 0.000 2.107 406 E HA -0.210 4.153 4.350 0.022 0.000 0.191 406 E C 2.198 178.794 176.600 -0.007 0.000 0.982 406 E CA 1.816 58.216 56.400 -0.001 0.000 0.809 406 E CB 0.102 29.803 29.700 0.002 0.000 0.756 406 E HN 0.562 nan 8.360 nan 0.000 0.459 407 T N -0.502 114.047 114.554 -0.007 0.000 2.708 407 T HA -0.157 4.207 4.350 0.022 0.000 0.266 407 T C 2.046 176.733 174.700 -0.021 0.000 1.037 407 T CA 1.117 63.209 62.100 -0.013 0.000 1.146 407 T CB -0.550 68.311 68.868 -0.012 0.000 0.865 407 T HN 0.114 nan 8.240 nan 0.000 0.435 408 L N 0.859 122.074 121.223 -0.015 0.000 1.989 408 L HA -0.115 4.238 4.340 0.022 0.000 0.211 408 L C 3.124 179.965 176.870 -0.047 0.000 1.071 408 L CA 2.091 56.918 54.840 -0.022 0.000 0.749 408 L CB -0.645 41.417 42.059 0.005 0.000 0.890 408 L HN 0.368 nan 8.230 nan 0.000 0.431 409 E N -0.212 119.969 120.200 -0.032 0.000 2.031 409 E HA -0.195 4.168 4.350 0.022 0.000 0.193 409 E C 2.255 178.825 176.600 -0.050 0.000 0.994 409 E CA 0.903 57.280 56.400 -0.038 0.000 0.800 409 E CB -0.016 29.673 29.700 -0.018 0.000 0.752 409 E HN 0.286 nan 8.360 nan 0.000 0.447 410 K N 0.641 121.019 120.400 -0.037 0.000 2.063 410 K HA -0.130 4.203 4.320 0.022 0.000 0.208 410 K C 2.157 178.724 176.600 -0.054 0.000 1.048 410 K CA 1.152 57.418 56.287 -0.035 0.000 0.928 410 K CB -0.421 32.066 32.500 -0.021 0.000 0.713 410 K HN 0.105 nan 8.250 nan 0.000 0.442 411 A N 1.572 124.352 122.820 -0.067 0.000 1.877 411 A HA -0.205 4.128 4.320 0.022 0.000 0.216 411 A C 2.305 179.794 177.584 -0.159 0.000 1.186 411 A CA 1.825 53.809 52.037 -0.089 0.000 0.620 411 A CB -0.506 18.446 19.000 -0.081 0.000 0.822 411 A HN 0.310 nan 8.150 nan 0.000 0.443 412 R N -0.267 120.098 120.500 -0.226 0.000 2.081 412 R HA -0.172 4.181 4.340 0.022 0.000 0.235 412 R C 2.243 178.410 176.300 -0.222 0.000 1.131 412 R CA 1.758 57.621 56.100 -0.394 0.000 0.960 412 R CB -0.331 29.736 30.300 -0.389 0.000 0.856 412 R HN 0.724 nan 8.270 nan 0.000 0.436 413 E N 0.362 120.492 120.200 -0.117 0.000 2.085 413 E HA -0.281 4.082 4.350 0.022 0.000 0.194 413 E C 1.783 178.359 176.600 -0.039 0.000 0.994 413 E CA 1.601 57.968 56.400 -0.055 0.000 0.801 413 E CB 0.043 29.723 29.700 -0.034 0.000 0.743 413 E HN 0.073 nan 8.360 nan 0.000 0.453 414 K N 0.537 120.908 120.400 -0.047 0.000 2.057 414 K HA -0.047 4.286 4.320 0.022 0.000 0.206 414 K C 1.809 178.400 176.600 -0.014 0.000 1.050 414 K CA 1.445 57.717 56.287 -0.025 0.000 0.935 414 K CB -0.477 32.009 32.500 -0.025 0.000 0.715 414 K HN 0.198 nan 8.250 nan 0.000 0.439 415 A N 0.042 122.838 122.820 -0.040 0.000 1.933 415 A HA -0.091 4.243 4.320 0.022 0.000 0.218 415 A C 2.289 179.924 177.584 0.085 0.000 1.175 415 A CA 1.694 53.737 52.037 0.011 0.000 0.628 415 A CB -0.754 18.223 19.000 -0.038 0.000 0.814 415 A HN 0.119 nan 8.150 nan 0.000 0.444 416 V N 0.249 120.207 119.914 0.074 0.000 2.287 416 V HA -0.300 3.833 4.120 0.022 0.000 0.248 416 V C 2.593 178.733 176.094 0.076 0.000 1.053 416 V CA 2.451 64.826 62.300 0.125 0.000 1.027 416 V CB -0.631 31.247 31.823 0.091 0.000 0.646 416 V HN 0.805 nan 8.190 nan 0.000 0.447 417 E N 0.180 120.407 120.200 0.044 0.000 2.072 417 E HA -0.160 4.203 4.350 0.022 0.000 0.190 417 E C 2.079 178.697 176.600 0.032 0.000 0.982 417 E CA 1.921 58.340 56.400 0.032 0.000 0.803 417 E CB 0.113 29.824 29.700 0.019 0.000 0.755 417 E HN 0.571 nan 8.360 nan 0.000 0.453 418 V N -1.014 118.919 119.914 0.032 0.000 3.471 418 V HA 0.091 4.225 4.120 0.022 0.000 0.258 418 V C 1.817 177.933 176.094 0.038 0.000 1.192 418 V CA 1.032 63.350 62.300 0.030 0.000 1.116 418 V CB -0.015 31.821 31.823 0.022 0.000 0.792 418 V HN 0.403 nan 8.190 nan 0.000 0.459 419 M N -0.904 118.730 119.600 0.056 0.000 2.268 419 M HA 0.673 5.166 4.480 0.022 0.000 0.355 419 M C 1.043 177.383 176.300 0.067 0.000 0.938 419 M CA 0.508 55.844 55.300 0.060 0.000 1.025 419 M CB 1.231 33.874 32.600 0.071 0.000 1.773 419 M HN 0.458 nan 8.290 nan 0.000 0.613 420 G N 1.867 110.712 108.800 0.076 0.000 2.182 420 G HA2 -0.324 3.649 3.960 0.022 0.000 0.248 420 G HA3 -0.324 3.649 3.960 0.022 0.000 0.248 420 G C -0.234 174.715 174.900 0.083 0.000 1.042 420 G CA 0.264 45.403 45.100 0.065 0.000 0.775 420 G HN 0.730 nan 8.290 nan 0.000 0.501 421 Y N 0.000 120.304 120.300 0.006 0.000 2.660 421 Y HA 0.000 4.561 4.550 0.018 0.000 0.201 421 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 421 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 421 Y HN 0.000 nan 8.280 nan 0.000 0.758