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 3f4n_1_E DATA FIRST_RESID 3 DATA SEQUENCE DLLLGVNIDH IATLRNARGT IYPDPVQAAF IAEQAGADGI TVHLREDRRH DATA SEQUENCE ITDRDVRILR QTIQTRMNLE MAVTDEMVDI ACDIKPHFCC LVPEKRQEVT DATA SEQUENCE TEGGLDVAGQ VDKMTLAVGR LADVGILVSL FIDADFRQID AAVAAGAPYI DATA SEQUENCE EIHTGAYADA STVLERQAEL MRIAKAATYA AGKGLKVNAG HGLTYHNVQP DATA SEQUENCE IAALPEMHEL NIGHAIIGQA VMTGLAAAVT DMKVLMREAR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.259 176.300 -0.068 0.000 2.045 3 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 3 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 4 L N 3.380 124.560 121.223 -0.072 0.000 2.257 4 L HA 0.547 4.887 4.340 -0.000 0.000 0.290 4 L C -1.155 175.642 176.870 -0.121 0.000 1.044 4 L CA -0.227 54.553 54.840 -0.100 0.000 0.810 4 L CB 0.700 42.719 42.059 -0.067 0.000 1.193 4 L HN 0.426 nan 8.230 nan 0.000 0.425 5 L N 5.132 126.241 121.223 -0.191 0.000 2.375 5 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 5 L C -0.493 176.293 176.870 -0.141 0.000 1.107 5 L CA -0.804 53.930 54.840 -0.176 0.000 0.806 5 L CB 1.354 43.260 42.059 -0.255 0.000 1.146 5 L HN 0.491 nan 8.230 nan 0.000 0.447 6 L N 2.061 123.217 121.223 -0.112 0.000 2.298 6 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 6 L C 0.062 176.868 176.870 -0.107 0.000 1.013 6 L CA 0.047 54.826 54.840 -0.101 0.000 0.824 6 L CB 1.281 43.292 42.059 -0.080 0.000 1.221 6 L HN 0.512 nan 8.230 nan 0.000 0.418 7 G N 4.720 113.448 108.800 -0.121 0.000 2.339 7 G HA2 0.528 4.488 3.960 -0.000 0.000 0.287 7 G HA3 0.528 4.488 3.960 -0.000 0.000 0.287 7 G C -1.014 173.820 174.900 -0.110 0.000 1.163 7 G CA -0.419 44.605 45.100 -0.128 0.000 0.872 7 G HN 0.510 nan 8.290 nan 0.000 0.464 8 V N 3.777 123.632 119.914 -0.099 0.000 2.370 8 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 8 V C 0.041 176.075 176.094 -0.100 0.000 1.029 8 V CA -1.264 60.982 62.300 -0.090 0.000 0.870 8 V CB 1.291 33.073 31.823 -0.067 0.000 0.984 8 V HN 0.760 nan 8.190 nan 0.000 0.451 9 N N 5.220 123.854 118.700 -0.111 0.000 2.422 9 N HA 0.264 5.004 4.740 -0.000 0.000 0.264 9 N C 0.371 175.802 175.510 -0.132 0.000 1.063 9 N CA -0.448 52.522 53.050 -0.133 0.000 0.959 9 N CB 1.275 39.663 38.487 -0.165 0.000 1.087 9 N HN 0.742 nan 8.380 nan 0.000 0.483 10 I N -0.346 120.142 120.570 -0.138 0.000 3.891 10 I HA 0.255 4.425 4.170 -0.000 0.000 0.331 10 I C 0.203 176.205 176.117 -0.192 0.000 1.406 10 I CA -0.434 60.792 61.300 -0.124 0.000 1.139 10 I CB 0.186 38.133 38.000 -0.087 0.000 1.056 10 I HN 0.141 nan 8.210 nan 0.000 0.399 11 D N 1.773 121.966 120.400 -0.345 0.000 2.104 11 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 11 D C 1.801 177.800 176.300 -0.502 0.000 0.994 11 D CA 1.697 55.319 54.000 -0.630 0.000 0.830 11 D CB -0.321 39.770 40.800 -1.182 0.000 0.959 11 D HN 0.521 nan 8.370 nan 0.000 0.452 12 H N 0.212 119.174 119.070 -0.180 0.000 2.545 12 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 12 H C 2.146 177.456 175.328 -0.030 0.000 1.020 12 H CA 0.125 56.137 56.048 -0.060 0.000 1.243 12 H CB 0.176 29.977 29.762 0.065 0.000 1.377 12 H HN 0.175 nan 8.280 nan 0.000 0.581 13 I N 0.857 121.442 120.570 0.025 0.000 2.099 13 I HA -0.218 3.952 4.170 -0.000 0.000 0.239 13 I C 2.654 178.786 176.117 0.024 0.000 1.066 13 I CA 1.209 62.524 61.300 0.024 0.000 1.324 13 I CB -1.317 36.685 38.000 0.002 0.000 1.037 13 I HN 0.132 nan 8.210 nan 0.000 0.401 14 A N 0.184 122.999 122.820 -0.009 0.000 2.076 14 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 14 A C 2.367 179.987 177.584 0.060 0.000 1.160 14 A CA 2.254 54.300 52.037 0.015 0.000 0.653 14 A CB -0.988 18.019 19.000 0.012 0.000 0.801 14 A HN 0.484 nan 8.150 nan 0.000 0.455 15 T N -0.165 114.446 114.554 0.095 0.000 2.737 15 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 15 T C 1.783 176.540 174.700 0.095 0.000 1.038 15 T CA 1.349 63.540 62.100 0.152 0.000 1.144 15 T CB -0.322 68.707 68.868 0.268 0.000 0.866 15 T HN 0.290 nan 8.240 nan 0.000 0.434 16 L N 1.470 122.742 121.223 0.082 0.000 2.079 16 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 16 L C 2.486 179.367 176.870 0.019 0.000 1.081 16 L CA 1.707 56.579 54.840 0.054 0.000 0.752 16 L CB -0.542 41.553 42.059 0.060 0.000 0.896 16 L HN 0.113 nan 8.230 nan 0.000 0.433 17 R N -0.977 119.525 120.500 0.004 0.000 2.075 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 17 R C 1.586 177.849 176.300 -0.062 0.000 1.114 17 R CA 1.320 57.385 56.100 -0.059 0.000 0.972 17 R CB -0.143 30.123 30.300 -0.056 0.000 0.869 17 R HN 0.373 nan 8.270 nan 0.000 0.437 18 N N 0.819 119.509 118.700 -0.017 0.000 2.550 18 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 18 N C 1.141 176.644 175.510 -0.011 0.000 1.110 18 N CA 0.855 53.898 53.050 -0.013 0.000 0.912 18 N CB 0.111 38.606 38.487 0.012 0.000 0.968 18 N HN 0.297 nan 8.380 nan 0.000 0.448 19 A N 0.254 123.070 122.820 -0.007 0.000 1.969 19 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 19 A C 1.249 178.822 177.584 -0.018 0.000 1.169 19 A CA 1.100 53.135 52.037 -0.003 0.000 0.635 19 A CB 0.180 19.185 19.000 0.008 0.000 0.810 19 A HN 0.037 nan 8.150 nan 0.000 0.445 20 R N -2.856 117.618 120.500 -0.043 0.000 2.919 20 R HA 0.407 4.746 4.340 -0.000 0.000 0.260 20 R C 1.160 177.413 176.300 -0.078 0.000 1.067 20 R CA 0.030 56.095 56.100 -0.058 0.000 1.003 20 R CB 0.535 30.788 30.300 -0.080 0.000 1.192 20 R HN 0.143 nan 8.270 nan 0.000 0.488 21 G N 0.391 109.150 108.800 -0.069 0.000 2.653 21 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.212 21 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.212 21 G C 0.604 175.439 174.900 -0.108 0.000 1.138 21 G CA 0.865 45.924 45.100 -0.069 0.000 0.782 21 G HN 0.621 nan 8.290 nan 0.000 0.535 22 T N -2.728 111.707 114.554 -0.198 0.000 2.788 22 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 22 T C 1.461 176.004 174.700 -0.262 0.000 0.984 22 T CA -0.735 61.171 62.100 -0.323 0.000 0.972 22 T CB 1.818 70.222 68.868 -0.773 0.000 1.039 22 T HN -0.057 nan 8.240 nan 0.000 0.530 23 I N 0.005 120.452 120.570 -0.205 0.000 3.030 23 I HA 0.173 4.343 4.170 -0.000 0.000 0.270 23 I C -0.139 175.964 176.117 -0.024 0.000 1.211 23 I CA -0.212 61.059 61.300 -0.047 0.000 1.479 23 I CB 0.036 38.074 38.000 0.063 0.000 1.105 23 I HN 0.747 nan 8.210 nan 0.000 0.447 24 Y N 0.934 121.245 120.300 0.019 0.000 2.457 24 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 24 Y C -2.814 173.099 175.900 0.021 0.000 1.119 24 Y CA -3.947 54.166 58.100 0.020 0.000 1.143 24 Y CB -0.624 37.847 38.460 0.019 0.000 1.230 24 Y HN -0.165 nan 8.280 nan 0.000 0.469 25 P HA 0.087 nan 4.420 nan 0.000 0.274 25 P C -1.076 176.281 177.300 0.095 0.000 1.231 25 P CA -0.058 63.148 63.100 0.177 0.000 0.790 25 P CB 1.153 32.932 31.700 0.131 0.000 0.951 26 D N 2.243 122.700 120.400 0.096 0.000 2.381 26 D HA 0.238 4.877 4.640 -0.000 0.000 0.235 26 D C -1.773 174.551 176.300 0.040 0.000 1.068 26 D CA -2.565 51.473 54.000 0.063 0.000 0.832 26 D CB 1.189 42.037 40.800 0.080 0.000 1.101 26 D HN -0.032 nan 8.370 nan 0.000 0.515 27 P HA -0.215 nan 4.420 nan 0.000 0.218 27 P C 1.523 178.801 177.300 -0.037 0.000 1.152 27 P CA 0.885 63.974 63.100 -0.018 0.000 0.857 27 P CB 0.392 32.074 31.700 -0.030 0.000 0.787 28 V N -0.511 119.387 119.914 -0.027 0.000 2.407 28 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 28 V C 2.644 178.728 176.094 -0.018 0.000 1.055 28 V CA 1.957 64.214 62.300 -0.071 0.000 1.049 28 V CB -1.228 30.586 31.823 -0.014 0.000 0.662 28 V HN 0.223 nan 8.190 nan 0.000 0.455 29 Q N 0.043 119.901 119.800 0.098 0.000 2.046 29 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 29 Q C 2.342 178.428 176.000 0.144 0.000 0.975 29 Q CA 1.831 57.752 55.803 0.196 0.000 0.836 29 Q CB -0.297 28.528 28.738 0.145 0.000 0.896 29 Q HN 0.605 nan 8.270 nan 0.000 0.428 30 A N 1.089 123.945 122.820 0.060 0.000 1.903 30 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 30 A C 2.321 179.905 177.584 -0.001 0.000 1.191 30 A CA 2.106 54.161 52.037 0.030 0.000 0.638 30 A CB -1.190 17.812 19.000 0.004 0.000 0.823 30 A HN 0.592 nan 8.150 nan 0.000 0.451 31 A N -1.312 121.459 122.820 -0.081 0.000 1.940 31 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 31 A C 2.043 179.562 177.584 -0.109 0.000 1.176 31 A CA 1.543 53.488 52.037 -0.154 0.000 0.631 31 A CB -0.756 18.077 19.000 -0.280 0.000 0.814 31 A HN 0.539 nan 8.150 nan 0.000 0.446 32 F N -0.096 119.850 119.950 -0.007 0.000 2.031 32 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 32 F C 2.285 178.081 175.800 -0.007 0.000 1.133 32 F CA 1.413 59.409 58.000 -0.006 0.000 1.188 32 F CB -0.409 38.590 39.000 -0.002 0.000 0.974 32 F HN 0.099 nan 8.300 nan 0.000 0.473 33 I N 0.382 121.085 120.570 0.222 0.000 2.143 33 I HA -0.426 3.744 4.170 -0.000 0.000 0.245 33 I C 2.625 178.784 176.117 0.071 0.000 1.068 33 I CA 1.532 62.899 61.300 0.111 0.000 1.326 33 I CB -0.916 37.132 38.000 0.080 0.000 1.028 33 I HN 0.176 nan 8.210 nan 0.000 0.412 34 A N 0.070 122.918 122.820 0.047 0.000 1.930 34 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 34 A C 2.219 179.811 177.584 0.013 0.000 1.175 34 A CA 1.566 53.613 52.037 0.017 0.000 0.627 34 A CB -0.505 18.489 19.000 -0.010 0.000 0.815 34 A HN 0.494 nan 8.150 nan 0.000 0.443 35 E N -0.438 119.777 120.200 0.024 0.000 2.152 35 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 35 E C 2.013 178.634 176.600 0.035 0.000 0.983 35 E CA 1.087 57.499 56.400 0.019 0.000 0.818 35 E CB -0.125 29.591 29.700 0.026 0.000 0.758 35 E HN 0.735 nan 8.360 nan 0.000 0.467 36 Q N -0.384 119.451 119.800 0.058 0.000 2.398 36 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 36 Q C 1.429 177.447 176.000 0.029 0.000 0.932 36 Q CA 0.562 56.393 55.803 0.047 0.000 0.916 36 Q CB 0.521 29.295 28.738 0.060 0.000 1.024 36 Q HN 0.102 nan 8.270 nan 0.000 0.504 37 A N -0.306 122.530 122.820 0.027 0.000 2.387 37 A HA 0.473 4.793 4.320 -0.000 0.000 0.234 37 A C 1.237 178.828 177.584 0.012 0.000 1.253 37 A CA 0.650 52.698 52.037 0.019 0.000 0.894 37 A CB 0.309 19.323 19.000 0.022 0.000 0.963 37 A HN 0.384 nan 8.150 nan 0.000 0.508 38 G N -1.709 107.095 108.800 0.006 0.000 2.624 38 G HA2 0.215 4.175 3.960 -0.000 0.000 0.190 38 G HA3 0.215 4.175 3.960 -0.000 0.000 0.190 38 G C 0.518 175.408 174.900 -0.017 0.000 1.008 38 G CA -0.088 45.010 45.100 -0.004 0.000 0.731 38 G HN 1.389 nan 8.290 nan 0.000 0.478 39 A N 0.810 123.618 122.820 -0.020 0.000 2.511 39 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 39 A C 0.976 178.533 177.584 -0.044 0.000 1.069 39 A CA 1.111 53.124 52.037 -0.039 0.000 0.763 39 A CB 0.205 19.180 19.000 -0.042 0.000 1.001 39 A HN 0.258 nan 8.150 nan 0.000 0.498 40 D N 1.398 121.762 120.400 -0.061 0.000 2.388 40 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 40 D C 0.810 177.066 176.300 -0.073 0.000 1.035 40 D CA 1.267 55.231 54.000 -0.060 0.000 0.875 40 D CB 0.621 41.380 40.800 -0.068 0.000 0.984 40 D HN 0.673 nan 8.370 nan 0.000 0.508 41 G N 0.362 109.106 108.800 -0.093 0.000 2.660 41 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 41 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 41 G C -1.295 173.542 174.900 -0.105 0.000 1.369 41 G CA -0.415 44.619 45.100 -0.109 0.000 0.912 41 G HN -0.094 nan 8.290 nan 0.000 0.479 42 I N 1.621 122.129 120.570 -0.103 0.000 2.410 42 I HA 0.333 4.502 4.170 -0.000 0.000 0.286 42 I C -0.215 175.849 176.117 -0.088 0.000 1.009 42 I CA -0.407 60.834 61.300 -0.097 0.000 1.111 42 I CB 1.408 39.345 38.000 -0.105 0.000 1.262 42 I HN 0.275 nan 8.210 nan 0.000 0.443 43 T N 6.193 120.689 114.554 -0.097 0.000 2.795 43 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 43 T C 0.051 174.702 174.700 -0.082 0.000 0.980 43 T CA -0.501 61.544 62.100 -0.092 0.000 1.012 43 T CB 1.903 70.697 68.868 -0.123 0.000 0.936 43 T HN 0.427 nan 8.240 nan 0.000 0.457 44 V N 0.883 120.769 119.914 -0.046 0.000 2.735 44 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 44 V C -0.623 175.507 176.094 0.060 0.000 1.061 44 V CA -1.063 61.223 62.300 -0.024 0.000 0.913 44 V CB 1.800 33.613 31.823 -0.016 0.000 1.005 44 V HN 1.026 nan 8.190 nan 0.000 0.428 45 H N 4.199 123.247 119.070 -0.037 0.000 2.581 45 H HA 0.562 5.118 4.556 -0.000 0.000 0.308 45 H C -1.095 174.283 175.328 0.084 0.000 1.040 45 H CA -0.996 55.065 56.048 0.022 0.000 1.231 45 H CB 1.729 31.515 29.762 0.039 0.000 1.396 45 H HN 0.752 nan 8.280 nan 0.000 0.467 46 L N 6.905 128.233 121.223 0.175 0.000 2.295 46 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 46 L C -0.144 176.656 176.870 -0.117 0.000 1.079 46 L CA -0.088 54.757 54.840 0.009 0.000 0.830 46 L CB 0.131 42.214 42.059 0.039 0.000 1.200 46 L HN 0.638 nan 8.230 nan 0.000 0.438 47 R N 3.685 123.960 120.500 -0.375 0.000 2.539 47 R HA 0.119 4.459 4.340 -0.000 0.000 0.275 47 R C 0.892 177.095 176.300 -0.161 0.000 1.077 47 R CA -0.631 55.242 56.100 -0.378 0.000 1.097 47 R CB 0.685 30.688 30.300 -0.495 0.000 1.018 47 R HN 0.578 nan 8.270 nan 0.000 0.483 48 E N 1.866 122.015 120.200 -0.085 0.000 2.171 48 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 48 E C 1.001 177.560 176.600 -0.068 0.000 0.997 48 E CA 1.682 58.053 56.400 -0.049 0.000 0.810 48 E CB -0.041 29.646 29.700 -0.021 0.000 0.738 48 E HN 0.645 nan 8.360 nan 0.000 0.467 49 D N -0.486 119.853 120.400 -0.102 0.000 2.350 49 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 49 D C 0.259 176.488 176.300 -0.117 0.000 1.031 49 D CA -0.092 53.849 54.000 -0.097 0.000 0.861 49 D CB -0.044 40.701 40.800 -0.092 0.000 0.926 49 D HN -0.166 nan 8.370 nan 0.000 0.520 50 R N -0.234 120.173 120.500 -0.154 0.000 3.516 50 R HA -0.223 4.117 4.340 -0.000 0.000 0.271 50 R C 1.232 177.436 176.300 -0.161 0.000 1.098 50 R CA 0.815 56.829 56.100 -0.143 0.000 0.732 50 R CB -2.510 27.745 30.300 -0.076 0.000 1.152 50 R HN 0.373 nan 8.270 nan 0.000 0.455 51 R N -0.024 120.321 120.500 -0.258 0.000 2.117 51 R HA -0.249 4.091 4.340 -0.000 0.000 0.243 51 R C 1.440 177.665 176.300 -0.125 0.000 1.143 51 R CA 2.407 58.376 56.100 -0.218 0.000 0.968 51 R CB 0.014 30.138 30.300 -0.295 0.000 0.863 51 R HN 0.752 nan 8.270 nan 0.000 0.444 52 H N -1.743 117.282 119.070 -0.074 0.000 3.699 52 H HA 0.290 4.846 4.556 -0.000 0.000 0.154 52 H C 0.462 175.751 175.328 -0.066 0.000 1.184 52 H CA -0.666 55.346 56.048 -0.061 0.000 1.208 52 H CB -0.479 29.246 29.762 -0.062 0.000 1.363 52 H HN -0.143 nan 8.280 nan 0.000 0.384 53 I N 3.747 124.494 120.570 0.294 0.000 2.775 53 I HA 0.072 4.241 4.170 -0.000 0.000 0.290 53 I C 0.704 176.842 176.117 0.035 0.000 1.203 53 I CA 0.774 62.138 61.300 0.108 0.000 1.433 53 I CB 0.104 38.164 38.000 0.100 0.000 1.354 53 I HN 0.775 nan 8.210 nan 0.000 0.579 54 T N 0.848 115.409 114.554 0.012 0.000 2.927 54 T HA 0.381 4.730 4.350 -0.000 0.000 0.286 54 T C 0.621 175.319 174.700 -0.004 0.000 1.040 54 T CA -0.720 61.378 62.100 -0.005 0.000 1.010 54 T CB 1.468 70.332 68.868 -0.006 0.000 1.177 54 T HN 0.461 nan 8.240 nan 0.000 0.546 55 D N -0.364 120.032 120.400 -0.007 0.000 2.178 55 D HA -0.071 4.568 4.640 -0.000 0.000 0.201 55 D C 2.147 178.446 176.300 -0.002 0.000 0.980 55 D CA 0.419 54.417 54.000 -0.004 0.000 0.842 55 D CB 0.025 40.822 40.800 -0.005 0.000 0.948 55 D HN 0.388 nan 8.370 nan 0.000 0.472 56 R N 1.327 121.826 120.500 -0.002 0.000 2.091 56 R HA -0.161 4.178 4.340 -0.000 0.000 0.238 56 R C 0.910 177.210 176.300 -0.001 0.000 1.136 56 R CA 1.551 57.651 56.100 -0.000 0.000 0.959 56 R CB -0.410 29.890 30.300 0.000 0.000 0.856 56 R HN 0.226 nan 8.270 nan 0.000 0.437 57 D N 0.101 120.500 120.400 -0.002 0.000 2.091 57 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 57 D C 2.112 178.406 176.300 -0.010 0.000 0.980 57 D CA 1.210 55.206 54.000 -0.007 0.000 0.831 57 D CB -0.377 40.418 40.800 -0.007 0.000 0.987 57 D HN 0.050 nan 8.370 nan 0.000 0.460 58 V N 1.643 121.555 119.914 -0.004 0.000 2.252 58 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 58 V C 2.661 178.754 176.094 -0.002 0.000 1.056 58 V CA 2.132 64.431 62.300 -0.000 0.000 1.022 58 V CB -0.548 31.279 31.823 0.007 0.000 0.641 58 V HN 0.187 nan 8.190 nan 0.000 0.445 59 R N -0.187 120.313 120.500 -0.001 0.000 2.115 59 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 59 R C 2.180 178.480 176.300 0.000 0.000 1.111 59 R CA 1.721 57.821 56.100 0.000 0.000 0.976 59 R CB -0.251 30.050 30.300 0.001 0.000 0.870 59 R HN 0.511 nan 8.270 nan 0.000 0.445 60 I N 0.761 121.330 120.570 -0.002 0.000 2.333 60 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 60 I C 2.209 178.314 176.117 -0.020 0.000 1.106 60 I CA 0.804 62.102 61.300 -0.002 0.000 1.411 60 I CB -0.206 37.796 38.000 0.003 0.000 1.082 60 I HN 0.200 nan 8.210 nan 0.000 0.420 61 L N 0.492 121.693 121.223 -0.037 0.000 2.079 61 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 61 L C 2.714 179.560 176.870 -0.039 0.000 1.081 61 L CA 1.155 55.954 54.840 -0.068 0.000 0.752 61 L CB -0.523 41.498 42.059 -0.064 0.000 0.896 61 L HN 0.196 nan 8.230 nan 0.000 0.433 62 R N 0.423 120.921 120.500 -0.004 0.000 2.159 62 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 62 R C 2.000 178.318 176.300 0.030 0.000 1.131 62 R CA 1.570 57.687 56.100 0.028 0.000 0.982 62 R CB -0.207 30.105 30.300 0.019 0.000 0.868 62 R HN 0.467 nan 8.270 nan 0.000 0.453 63 Q N -1.693 118.114 119.800 0.012 0.000 2.356 63 Q HA 0.070 4.410 4.340 -0.000 0.000 0.205 63 Q C 1.028 177.041 176.000 0.022 0.000 0.901 63 Q CA 1.200 57.017 55.803 0.022 0.000 0.938 63 Q CB 0.891 29.643 28.738 0.024 0.000 1.081 63 Q HN 0.523 nan 8.270 nan 0.000 0.517 64 T N -2.860 111.680 114.554 -0.024 0.000 2.978 64 T HA 0.240 4.589 4.350 -0.000 0.000 0.248 64 T C 0.736 175.338 174.700 -0.162 0.000 1.018 64 T CA -0.372 61.688 62.100 -0.067 0.000 1.026 64 T CB 0.060 68.837 68.868 -0.153 0.000 1.032 64 T HN -0.025 nan 8.240 nan 0.000 0.485 65 I N 2.776 123.253 120.570 -0.156 0.000 2.742 65 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 65 I C 1.406 177.477 176.117 -0.076 0.000 1.186 65 I CA 0.384 61.590 61.300 -0.158 0.000 1.417 65 I CB 0.851 38.784 38.000 -0.112 0.000 1.377 65 I HN 0.315 nan 8.210 nan 0.000 0.556 66 Q N 3.164 122.930 119.800 -0.057 0.000 2.408 66 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 66 Q C 1.449 177.431 176.000 -0.030 0.000 0.919 66 Q CA 0.897 56.704 55.803 0.006 0.000 0.932 66 Q CB 0.409 29.192 28.738 0.076 0.000 1.058 66 Q HN 0.937 nan 8.270 nan 0.000 0.517 67 T N -1.718 112.788 114.554 -0.080 0.000 3.412 67 T HA 0.299 4.649 4.350 -0.000 0.000 0.193 67 T C 0.411 174.970 174.700 -0.236 0.000 0.810 67 T CA -0.361 61.677 62.100 -0.103 0.000 1.910 67 T CB 0.276 69.096 68.868 -0.079 0.000 1.974 67 T HN -0.105 nan 8.240 nan 0.000 0.443 68 R N -0.265 120.061 120.500 -0.289 0.000 2.584 68 R HA 0.520 4.860 4.340 -0.000 0.000 0.276 68 R C -1.370 174.759 176.300 -0.284 0.000 1.046 68 R CA -0.479 55.303 56.100 -0.530 0.000 0.906 68 R CB 2.365 32.570 30.300 -0.159 0.000 1.215 68 R HN 0.521 nan 8.270 nan 0.000 0.449 69 M N 2.661 122.143 119.600 -0.197 0.000 2.144 69 M HA 0.283 4.763 4.480 -0.000 0.000 0.356 69 M C -0.754 175.647 176.300 0.170 0.000 1.217 69 M CA -0.353 54.998 55.300 0.085 0.000 1.087 69 M CB 0.730 33.456 32.600 0.210 0.000 1.609 69 M HN 0.414 nan 8.290 nan 0.000 0.467 70 N N 5.583 124.322 118.700 0.064 0.000 2.485 70 N HA 0.267 5.007 4.740 -0.000 0.000 0.243 70 N C -1.806 173.721 175.510 0.028 0.000 0.987 70 N CA -0.510 52.572 53.050 0.053 0.000 0.940 70 N CB 0.768 39.202 38.487 -0.089 0.000 1.122 70 N HN 0.679 nan 8.380 nan 0.000 0.509 71 L N 2.854 124.112 121.223 0.058 0.000 2.261 71 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 71 L C 0.007 176.886 176.870 0.015 0.000 1.059 71 L CA -0.071 54.791 54.840 0.038 0.000 0.816 71 L CB 0.262 42.349 42.059 0.047 0.000 1.191 71 L HN 0.495 nan 8.230 nan 0.000 0.431 72 E N 6.835 127.033 120.200 -0.004 0.000 2.259 72 E HA 0.578 4.928 4.350 -0.000 0.000 0.281 72 E C -0.620 175.994 176.600 0.023 0.000 1.027 72 E CA -0.173 56.167 56.400 -0.099 0.000 0.838 72 E CB 1.051 30.593 29.700 -0.263 0.000 1.066 72 E HN 0.739 nan 8.360 nan 0.000 0.401 73 M N 0.162 119.737 119.600 -0.042 0.000 2.694 73 M HA 0.611 5.091 4.480 -0.000 0.000 0.276 73 M C -1.594 174.736 176.300 0.051 0.000 1.167 73 M CA -0.981 54.377 55.300 0.096 0.000 0.849 73 M CB 1.375 34.022 32.600 0.078 0.000 1.705 73 M HN 0.352 nan 8.290 nan 0.000 0.504 74 A N 1.289 124.172 122.820 0.106 0.000 2.304 74 A HA 0.675 4.994 4.320 -0.000 0.000 0.271 74 A C -0.117 177.500 177.584 0.054 0.000 1.091 74 A CA -0.718 51.366 52.037 0.079 0.000 0.812 74 A CB 0.707 19.762 19.000 0.092 0.000 1.056 74 A HN 0.789 nan 8.150 nan 0.000 0.489 75 V N 2.676 122.619 119.914 0.048 0.000 2.276 75 V HA 0.364 4.484 4.120 -0.000 0.000 0.249 75 V C 0.662 176.776 176.094 0.033 0.000 1.160 75 V CA 0.530 62.853 62.300 0.038 0.000 1.042 75 V CB -0.939 30.907 31.823 0.038 0.000 1.224 75 V HN 1.063 nan 8.190 nan 0.000 0.496 76 T N -1.433 113.139 114.554 0.030 0.000 2.887 76 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 76 T C 0.414 175.125 174.700 0.018 0.000 1.087 76 T CA -0.669 61.445 62.100 0.023 0.000 1.009 76 T CB 2.253 71.135 68.868 0.023 0.000 1.203 76 T HN 0.204 nan 8.240 nan 0.000 0.518 77 D N -0.018 120.390 120.400 0.014 0.000 2.149 77 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 77 D C 1.807 178.112 176.300 0.008 0.000 0.972 77 D CA 1.121 55.127 54.000 0.010 0.000 0.835 77 D CB -0.078 40.726 40.800 0.007 0.000 0.966 77 D HN 0.813 nan 8.370 nan 0.000 0.476 78 E N -0.124 120.081 120.200 0.009 0.000 2.058 78 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 78 E C 1.796 178.402 176.600 0.010 0.000 0.997 78 E CA 1.050 57.454 56.400 0.007 0.000 0.801 78 E CB 0.087 29.790 29.700 0.006 0.000 0.746 78 E HN 0.102 nan 8.360 nan 0.000 0.450 79 M N 0.207 119.817 119.600 0.016 0.000 2.156 79 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 79 M C 2.458 178.768 176.300 0.016 0.000 1.067 79 M CA 0.694 56.007 55.300 0.021 0.000 1.131 79 M CB -0.680 31.941 32.600 0.034 0.000 1.368 79 M HN 0.088 nan 8.290 nan 0.000 0.416 80 V N 0.975 120.898 119.914 0.014 0.000 2.332 80 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 80 V C 1.998 178.095 176.094 0.003 0.000 1.055 80 V CA 1.908 64.213 62.300 0.009 0.000 1.038 80 V CB -0.735 31.094 31.823 0.010 0.000 0.651 80 V HN 0.356 nan 8.190 nan 0.000 0.450 81 D N -0.320 120.082 120.400 0.003 0.000 2.117 81 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 81 D C 2.099 178.398 176.300 -0.002 0.000 0.982 81 D CA 0.962 54.962 54.000 -0.001 0.000 0.828 81 D CB -0.089 40.711 40.800 -0.000 0.000 0.967 81 D HN 0.268 nan 8.370 nan 0.000 0.464 82 I N 1.383 121.954 120.570 0.001 0.000 2.179 82 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 82 I C 2.499 178.614 176.117 -0.003 0.000 1.088 82 I CA 0.615 61.915 61.300 0.000 0.000 1.357 82 I CB -1.462 36.541 38.000 0.005 0.000 1.051 82 I HN -0.130 nan 8.210 nan 0.000 0.409 83 A N -0.141 122.679 122.820 0.000 0.000 1.933 83 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 83 A C 2.539 180.111 177.584 -0.019 0.000 1.175 83 A CA 1.793 53.826 52.037 -0.006 0.000 0.628 83 A CB -1.186 17.814 19.000 0.000 0.000 0.814 83 A HN 0.521 nan 8.150 nan 0.000 0.444 84 C N -0.816 118.474 119.300 -0.017 0.000 2.432 84 C HA -0.049 4.411 4.460 -0.000 0.000 0.280 84 C C 2.384 177.358 174.990 -0.026 0.000 1.353 84 C CA 1.118 60.122 59.018 -0.023 0.000 1.766 84 C CB -1.054 26.675 27.740 -0.017 0.000 1.924 84 C HN 0.749 nan 8.230 nan 0.000 0.509 85 D N 0.938 121.326 120.400 -0.020 0.000 2.085 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 85 D C 1.930 178.213 176.300 -0.028 0.000 0.981 85 D CA 1.117 55.105 54.000 -0.021 0.000 0.834 85 D CB -0.154 40.638 40.800 -0.013 0.000 0.992 85 D HN 0.119 nan 8.370 nan 0.000 0.457 86 I N 1.121 121.676 120.570 -0.025 0.000 2.151 86 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 86 I C 0.864 176.945 176.117 -0.059 0.000 1.080 86 I CA 1.072 62.355 61.300 -0.029 0.000 1.339 86 I CB -0.968 37.024 38.000 -0.013 0.000 1.039 86 I HN 0.265 nan 8.210 nan 0.000 0.409 87 K N -0.019 120.339 120.400 -0.070 0.000 3.244 87 K HA -0.138 4.182 4.320 -0.000 0.000 0.270 87 K C -2.225 174.262 176.600 -0.188 0.000 1.016 87 K CA 0.018 56.234 56.287 -0.118 0.000 0.754 87 K CB -1.727 30.697 32.500 -0.127 0.000 1.326 87 K HN 0.351 nan 8.250 nan 0.000 0.465 88 P HA -0.038 nan 4.420 nan 0.000 0.272 88 P C 0.569 177.795 177.300 -0.123 0.000 1.230 88 P CA 0.118 63.183 63.100 -0.058 0.000 0.788 88 P CB 0.353 32.087 31.700 0.056 0.000 0.949 89 H N 0.407 119.451 119.070 -0.043 0.000 2.423 89 H HA 0.044 4.600 4.556 -0.000 0.000 0.297 89 H C 0.257 175.341 175.328 -0.407 0.000 1.075 89 H CA 1.000 56.950 56.048 -0.162 0.000 1.342 89 H CB -0.101 29.623 29.762 -0.062 0.000 1.395 89 H HN 0.345 nan 8.280 nan 0.000 0.530 90 F N -0.113 119.856 119.950 0.032 0.000 2.565 90 F HA 0.322 4.849 4.527 -0.000 0.000 0.313 90 F C -0.395 175.373 175.800 -0.055 0.000 1.091 90 F CA -0.898 57.057 58.000 -0.076 0.000 0.915 90 F CB 1.754 40.668 39.000 -0.143 0.000 1.208 90 F HN -0.086 nan 8.300 nan 0.000 0.453 91 C N 1.835 121.204 119.300 0.115 0.000 2.382 91 C HA 0.618 5.077 4.460 -0.000 0.000 0.327 91 C C -0.411 174.619 174.990 0.066 0.000 1.250 91 C CA -1.011 58.048 59.018 0.069 0.000 1.707 91 C CB 0.762 28.523 27.740 0.034 0.000 2.272 91 C HN 0.911 nan 8.230 nan 0.000 0.506 92 C N 6.165 125.478 119.300 0.022 0.000 2.319 92 C HA 0.645 5.105 4.460 -0.000 0.000 0.323 92 C C -0.476 174.505 174.990 -0.016 0.000 1.277 92 C CA -0.559 58.461 59.018 0.002 0.000 1.517 92 C CB -1.015 26.690 27.740 -0.060 0.000 2.206 92 C HN 0.848 nan 8.230 nan 0.000 0.486 93 L N 7.621 128.865 121.223 0.035 0.000 2.264 93 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 93 L C 0.194 177.103 176.870 0.066 0.000 1.044 93 L CA -0.259 54.603 54.840 0.037 0.000 0.807 93 L CB 1.060 43.154 42.059 0.059 0.000 1.192 93 L HN 0.629 nan 8.230 nan 0.000 0.425 94 V N 1.679 121.604 119.914 0.017 0.000 3.074 94 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 94 V C -2.738 173.408 176.094 0.086 0.000 1.117 94 V CA -2.609 59.721 62.300 0.050 0.000 1.014 94 V CB 1.911 33.622 31.823 -0.187 0.000 1.057 94 V HN 0.468 nan 8.190 nan 0.000 0.438 95 P HA 0.499 nan 4.420 nan 0.000 0.285 95 P C -0.292 177.079 177.300 0.118 0.000 1.259 95 P CA -0.037 63.134 63.100 0.118 0.000 0.794 95 P CB 1.225 33.002 31.700 0.129 0.000 0.940 96 E N 1.076 121.337 120.200 0.103 0.000 2.514 96 E HA 0.100 4.450 4.350 -0.000 0.000 0.215 96 E C -0.094 176.548 176.600 0.070 0.000 0.946 96 E CA 0.168 56.631 56.400 0.104 0.000 1.038 96 E CB 0.482 30.247 29.700 0.108 0.000 1.069 96 E HN 0.435 nan 8.360 nan 0.000 0.503 97 K N -0.051 120.385 120.400 0.060 0.000 2.435 97 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 97 K C 0.178 176.803 176.600 0.042 0.000 0.954 97 K CA -0.735 55.578 56.287 0.043 0.000 0.820 97 K CB 1.985 34.506 32.500 0.034 0.000 1.292 97 K HN -0.207 nan 8.250 nan 0.000 0.436 98 R N 1.587 122.106 120.500 0.032 0.000 2.189 98 R HA -0.138 4.202 4.340 -0.000 0.000 0.223 98 R C 1.523 177.837 176.300 0.023 0.000 1.092 98 R CA 1.832 57.948 56.100 0.027 0.000 0.989 98 R CB -0.160 30.152 30.300 0.020 0.000 0.876 98 R HN 0.690 nan 8.270 nan 0.000 0.457 99 Q N -0.222 119.592 119.800 0.023 0.000 2.170 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 99 Q C 1.228 177.244 176.000 0.026 0.000 0.976 99 Q CA 1.819 57.634 55.803 0.021 0.000 0.858 99 Q CB -0.148 28.601 28.738 0.020 0.000 0.907 99 Q HN 0.492 nan 8.270 nan 0.000 0.433 100 E N 0.503 120.724 120.200 0.035 0.000 2.478 100 E HA 0.111 4.460 4.350 -0.000 0.000 0.194 100 E C -0.223 176.405 176.600 0.047 0.000 1.045 100 E CA -0.118 56.308 56.400 0.043 0.000 0.868 100 E CB 0.799 30.531 29.700 0.054 0.000 0.885 100 E HN 0.019 nan 8.360 nan 0.000 0.505 101 V N 1.955 121.893 119.914 0.041 0.000 2.532 101 V HA 0.166 4.286 4.120 -0.000 0.000 0.295 101 V C 0.288 176.388 176.094 0.011 0.000 1.041 101 V CA -0.522 61.800 62.300 0.037 0.000 0.926 101 V CB 1.696 33.546 31.823 0.045 0.000 0.992 101 V HN 0.236 nan 8.190 nan 0.000 0.457 102 T N 1.903 116.452 114.554 -0.008 0.000 2.816 102 T HA 0.159 4.509 4.350 -0.000 0.000 0.282 102 T C 1.333 176.004 174.700 -0.047 0.000 0.993 102 T CA 0.377 62.458 62.100 -0.031 0.000 0.994 102 T CB 0.969 69.808 68.868 -0.049 0.000 1.025 102 T HN 0.735 nan 8.240 nan 0.000 0.529 103 T N 0.515 115.040 114.554 -0.048 0.000 2.635 103 T HA -0.261 4.089 4.350 -0.000 0.000 0.265 103 T C 1.636 176.281 174.700 -0.092 0.000 1.058 103 T CA 2.340 64.406 62.100 -0.057 0.000 1.162 103 T CB -0.563 68.274 68.868 -0.052 0.000 0.859 103 T HN 0.876 nan 8.240 nan 0.000 0.449 104 E N -0.166 119.950 120.200 -0.140 0.000 2.158 104 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 104 E C 1.697 178.063 176.600 -0.390 0.000 0.982 104 E CA 0.854 57.107 56.400 -0.244 0.000 0.823 104 E CB -0.011 29.529 29.700 -0.267 0.000 0.766 104 E HN 0.588 nan 8.360 nan 0.000 0.468 105 G N -0.372 108.257 108.800 -0.285 0.000 2.485 105 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.181 105 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.181 105 G C 0.434 175.322 174.900 -0.020 0.000 0.999 105 G CA -0.210 44.785 45.100 -0.174 0.000 0.721 105 G HN 0.520 nan 8.290 nan 0.000 0.486 106 G N 0.092 108.785 108.800 -0.178 0.000 2.569 106 G HA2 0.557 4.517 3.960 -0.000 0.000 0.249 106 G HA3 0.557 4.517 3.960 -0.000 0.000 0.249 106 G C 0.160 175.066 174.900 0.011 0.000 1.216 106 G CA -0.096 44.917 45.100 -0.145 0.000 0.845 106 G HN 0.910 nan 8.290 nan 0.000 0.568 107 L N 0.536 121.802 121.223 0.071 0.000 2.455 107 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 107 L C 0.201 177.095 176.870 0.040 0.000 1.174 107 L CA -0.317 54.576 54.840 0.089 0.000 0.869 107 L CB 0.988 43.122 42.059 0.126 0.000 1.130 107 L HN 0.482 nan 8.230 nan 0.000 0.474 108 D N 3.866 124.287 120.400 0.036 0.000 2.453 108 D HA 0.125 4.765 4.640 -0.000 0.000 0.223 108 D C 0.766 177.084 176.300 0.030 0.000 1.183 108 D CA -0.081 53.934 54.000 0.024 0.000 0.933 108 D CB 0.624 41.434 40.800 0.017 0.000 1.038 108 D HN 0.379 nan 8.370 nan 0.000 0.513 109 V N 3.784 123.717 119.914 0.032 0.000 2.379 109 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 109 V C 2.501 178.612 176.094 0.029 0.000 1.035 109 V CA 1.426 63.747 62.300 0.034 0.000 1.035 109 V CB -0.759 31.087 31.823 0.039 0.000 0.673 109 V HN 0.622 nan 8.190 nan 0.000 0.457 110 A N 1.023 123.860 122.820 0.028 0.000 1.903 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 110 A C 2.303 179.900 177.584 0.022 0.000 1.191 110 A CA 2.288 54.341 52.037 0.027 0.000 0.638 110 A CB -1.254 17.763 19.000 0.028 0.000 0.823 110 A HN 0.568 nan 8.150 nan 0.000 0.451 111 G N -2.054 106.757 108.800 0.020 0.000 2.650 111 G HA2 0.098 4.058 3.960 -0.000 0.000 0.214 111 G HA3 0.098 4.058 3.960 -0.000 0.000 0.214 111 G C 1.033 175.944 174.900 0.018 0.000 1.136 111 G CA 0.640 45.750 45.100 0.017 0.000 0.789 111 G HN 0.616 nan 8.290 nan 0.000 0.536 112 Q N 0.019 119.832 119.800 0.021 0.000 2.158 112 Q HA 0.258 4.598 4.340 -0.000 0.000 0.306 112 Q C 1.404 177.417 176.000 0.022 0.000 0.878 112 Q CA -0.365 55.451 55.803 0.022 0.000 1.136 112 Q CB 1.374 30.127 28.738 0.025 0.000 1.253 112 Q HN 0.202 nan 8.270 nan 0.000 0.441 113 V N 0.532 120.458 119.914 0.021 0.000 2.278 113 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 113 V C 1.558 177.663 176.094 0.019 0.000 1.062 113 V CA 2.331 64.643 62.300 0.021 0.000 1.038 113 V CB -0.191 31.644 31.823 0.019 0.000 0.646 113 V HN 0.495 nan 8.190 nan 0.000 0.447 114 D N -0.695 119.715 120.400 0.016 0.000 2.162 114 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 114 D C 2.168 178.477 176.300 0.015 0.000 0.967 114 D CA 0.808 54.817 54.000 0.014 0.000 0.840 114 D CB -0.192 40.615 40.800 0.012 0.000 0.972 114 D HN 0.365 nan 8.370 nan 0.000 0.482 115 K N 0.256 120.666 120.400 0.017 0.000 2.057 115 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 115 K C 2.085 178.697 176.600 0.020 0.000 1.049 115 K CA 0.740 57.038 56.287 0.018 0.000 0.931 115 K CB 0.038 32.549 32.500 0.019 0.000 0.714 115 K HN -0.010 nan 8.250 nan 0.000 0.440 116 M N 0.358 119.972 119.600 0.024 0.000 2.065 116 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 116 M C 2.226 178.540 176.300 0.024 0.000 1.069 116 M CA 1.812 57.128 55.300 0.027 0.000 1.110 116 M CB -1.648 30.971 32.600 0.032 0.000 1.328 116 M HN 0.097 nan 8.290 nan 0.000 0.405 117 T N 1.803 116.369 114.554 0.020 0.000 2.665 117 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 117 T C 2.100 176.808 174.700 0.013 0.000 1.035 117 T CA 1.320 63.429 62.100 0.016 0.000 1.151 117 T CB -0.476 68.400 68.868 0.013 0.000 0.862 117 T HN 0.306 nan 8.240 nan 0.000 0.438 118 L N 0.752 121.983 121.223 0.012 0.000 1.989 118 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 118 L C 3.135 180.012 176.870 0.010 0.000 1.071 118 L CA 1.512 56.358 54.840 0.010 0.000 0.749 118 L CB -0.866 41.198 42.059 0.009 0.000 0.890 118 L HN 0.263 nan 8.230 nan 0.000 0.431 119 A N -0.328 122.500 122.820 0.014 0.000 1.865 119 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 119 A C 2.362 179.954 177.584 0.014 0.000 1.191 119 A CA 2.052 54.098 52.037 0.015 0.000 0.623 119 A CB -0.961 18.052 19.000 0.021 0.000 0.826 119 A HN 0.187 nan 8.150 nan 0.000 0.444 120 V N -0.088 119.837 119.914 0.018 0.000 2.237 120 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 120 V C 2.887 178.987 176.094 0.010 0.000 1.046 120 V CA 2.124 64.435 62.300 0.019 0.000 1.007 120 V CB -1.571 30.267 31.823 0.026 0.000 0.638 120 V HN 0.638 nan 8.190 nan 0.000 0.445 121 G N -0.729 108.076 108.800 0.008 0.000 2.547 121 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.221 121 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.221 121 G C 1.761 176.660 174.900 -0.002 0.000 1.140 121 G CA 1.336 46.437 45.100 0.002 0.000 0.760 121 G HN 0.421 nan 8.290 nan 0.000 0.583 122 R N -0.421 120.079 120.500 -0.001 0.000 2.073 122 R HA 0.155 4.494 4.340 -0.000 0.000 0.229 122 R C 2.668 178.962 176.300 -0.010 0.000 1.120 122 R CA 0.773 56.871 56.100 -0.004 0.000 0.967 122 R CB -0.265 30.034 30.300 -0.002 0.000 0.862 122 R HN 0.407 nan 8.270 nan 0.000 0.436 123 L N -0.197 121.022 121.223 -0.008 0.000 2.093 123 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 123 L C 2.588 179.441 176.870 -0.028 0.000 1.085 123 L CA 1.066 55.896 54.840 -0.017 0.000 0.755 123 L CB -0.450 41.603 42.059 -0.010 0.000 0.904 123 L HN 0.255 nan 8.230 nan 0.000 0.435 124 A N -0.180 122.627 122.820 -0.021 0.000 1.972 124 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 124 A C 1.836 179.401 177.584 -0.030 0.000 1.169 124 A CA 1.966 53.986 52.037 -0.027 0.000 0.635 124 A CB -0.616 18.376 19.000 -0.014 0.000 0.810 124 A HN 0.362 nan 8.150 nan 0.000 0.446 125 D N -1.118 119.268 120.400 -0.024 0.000 2.265 125 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 125 D C 1.206 177.488 176.300 -0.031 0.000 0.977 125 D CA 1.034 55.020 54.000 -0.024 0.000 0.871 125 D CB 0.101 40.890 40.800 -0.018 0.000 0.925 125 D HN 0.220 nan 8.370 nan 0.000 0.485 126 V N -1.118 118.773 119.914 -0.038 0.000 3.542 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.296 126 V C 1.439 177.494 176.094 -0.065 0.000 1.364 126 V CA 0.641 62.913 62.300 -0.047 0.000 1.118 126 V CB 0.445 32.241 31.823 -0.045 0.000 0.972 126 V HN 0.386 nan 8.190 nan 0.000 0.430 127 G N 0.941 109.701 108.800 -0.066 0.000 2.157 127 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 127 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 127 G C 0.107 174.936 174.900 -0.119 0.000 0.982 127 G CA 0.010 45.059 45.100 -0.085 0.000 0.650 127 G HN 0.477 nan 8.290 nan 0.000 0.527 128 I N 1.294 121.798 120.570 -0.111 0.000 2.529 128 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 128 I C 1.009 177.035 176.117 -0.152 0.000 1.082 128 I CA -0.566 60.651 61.300 -0.140 0.000 1.406 128 I CB 0.923 38.868 38.000 -0.092 0.000 1.405 128 I HN -0.016 nan 8.210 nan 0.000 0.548 129 L N 6.884 127.943 121.223 -0.274 0.000 2.319 129 L HA 0.332 4.672 4.340 -0.000 0.000 0.280 129 L C -0.373 176.423 176.870 -0.123 0.000 1.099 129 L CA -0.506 54.181 54.840 -0.254 0.000 0.828 129 L CB 0.919 42.636 42.059 -0.570 0.000 1.150 129 L HN 0.303 nan 8.230 nan 0.000 0.442 130 V N 2.572 122.493 119.914 0.012 0.000 2.398 130 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 130 V C 0.108 176.286 176.094 0.140 0.000 1.026 130 V CA -0.293 62.045 62.300 0.064 0.000 0.868 130 V CB 1.674 33.529 31.823 0.053 0.000 0.982 130 V HN 0.806 nan 8.190 nan 0.000 0.443 131 S N 5.628 121.408 115.700 0.134 0.000 2.503 131 S HA 0.773 5.243 4.470 -0.000 0.000 0.301 131 S C -0.949 173.739 174.600 0.146 0.000 1.087 131 S CA -0.648 57.659 58.200 0.178 0.000 1.042 131 S CB 0.953 64.241 63.200 0.147 0.000 1.043 131 S HN 0.556 nan 8.310 nan 0.000 0.489 132 L N 4.645 125.965 121.223 0.161 0.000 2.305 132 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 132 L C -0.451 176.547 176.870 0.212 0.000 1.013 132 L CA -0.717 54.216 54.840 0.156 0.000 0.819 132 L CB 1.170 43.296 42.059 0.112 0.000 1.227 132 L HN 0.693 nan 8.230 nan 0.000 0.417 133 F N 6.066 126.046 119.950 0.050 0.000 2.471 133 F HA 0.514 5.041 4.527 -0.000 0.000 0.365 133 F C 0.147 175.995 175.800 0.080 0.000 1.095 133 F CA -0.468 57.569 58.000 0.062 0.000 1.174 133 F CB 0.375 39.404 39.000 0.049 0.000 1.105 133 F HN 0.372 nan 8.300 nan 0.000 0.535 134 I N 1.746 122.177 120.570 -0.232 0.000 3.195 134 I HA 0.468 4.638 4.170 -0.000 0.000 0.313 134 I C -1.273 174.705 176.117 -0.232 0.000 1.237 134 I CA -1.299 59.887 61.300 -0.189 0.000 0.963 134 I CB 1.663 39.639 38.000 -0.041 0.000 1.278 134 I HN 0.201 nan 8.210 nan 0.000 0.460 135 D N 2.251 122.560 120.400 -0.151 0.000 2.362 135 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 135 D C 0.295 176.579 176.300 -0.027 0.000 1.132 135 D CA -0.034 53.902 54.000 -0.107 0.000 0.907 135 D CB 1.527 42.266 40.800 -0.101 0.000 1.195 135 D HN 0.776 nan 8.370 nan 0.000 0.429 136 A N 2.037 124.860 122.820 0.005 0.000 3.051 136 A HA 0.046 4.366 4.320 -0.000 0.000 0.275 136 A C 0.036 177.696 177.584 0.127 0.000 1.900 136 A CA 0.257 52.333 52.037 0.065 0.000 1.496 136 A CB -0.468 18.573 19.000 0.069 0.000 1.013 136 A HN 0.382 nan 8.150 nan 0.000 0.611 137 D N 1.461 121.948 120.400 0.146 0.000 2.602 137 D HA 0.273 4.912 4.640 -0.000 0.000 0.245 137 D C 0.010 176.459 176.300 0.247 0.000 1.325 137 D CA -0.485 53.617 54.000 0.170 0.000 0.952 137 D CB 0.511 41.344 40.800 0.056 0.000 1.317 137 D HN 0.133 nan 8.370 nan 0.000 0.577 138 F N 2.451 122.345 119.950 -0.093 0.000 2.202 138 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 138 F C 2.465 178.270 175.800 0.009 0.000 1.082 138 F CA 0.758 58.690 58.000 -0.113 0.000 1.313 138 F CB -0.363 38.388 39.000 -0.414 0.000 1.024 138 F HN 0.337 nan 8.300 nan 0.000 0.495 139 R N 0.081 120.687 120.500 0.177 0.000 2.094 139 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 139 R C 2.219 178.575 176.300 0.095 0.000 1.137 139 R CA 1.731 57.896 56.100 0.109 0.000 0.943 139 R CB -0.650 29.686 30.300 0.060 0.000 0.850 139 R HN 0.335 nan 8.270 nan 0.000 0.433 140 Q N 0.448 120.295 119.800 0.080 0.000 2.084 140 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 140 Q C 2.300 178.337 176.000 0.061 0.000 0.978 140 Q CA 1.333 57.170 55.803 0.057 0.000 0.844 140 Q CB -0.318 28.442 28.738 0.037 0.000 0.898 140 Q HN 0.465 nan 8.270 nan 0.000 0.426 141 I N 1.374 121.992 120.570 0.080 0.000 2.208 141 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 141 I C 1.708 177.858 176.117 0.055 0.000 1.097 141 I CA 1.302 62.638 61.300 0.059 0.000 1.363 141 I CB -0.440 37.602 38.000 0.070 0.000 1.051 141 I HN 0.082 nan 8.210 nan 0.000 0.413 142 D N 1.214 121.681 120.400 0.112 0.000 2.117 142 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 142 D C 2.270 178.597 176.300 0.045 0.000 0.987 142 D CA 1.638 55.688 54.000 0.084 0.000 0.829 142 D CB -0.193 40.683 40.800 0.127 0.000 0.961 142 D HN 0.351 nan 8.370 nan 0.000 0.460 143 A N 0.710 123.560 122.820 0.050 0.000 1.972 143 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 143 A C 2.250 179.851 177.584 0.029 0.000 1.169 143 A CA 1.970 54.029 52.037 0.037 0.000 0.635 143 A CB -0.499 18.524 19.000 0.039 0.000 0.810 143 A HN 0.235 nan 8.150 nan 0.000 0.446 144 A N -0.590 122.246 122.820 0.027 0.000 1.897 144 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 144 A C 2.189 179.779 177.584 0.009 0.000 1.181 144 A CA 1.517 53.568 52.037 0.024 0.000 0.620 144 A CB -0.825 18.192 19.000 0.029 0.000 0.821 144 A HN 0.337 nan 8.150 nan 0.000 0.443 145 V N 0.115 120.023 119.914 -0.009 0.000 2.287 145 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 145 V C 3.070 179.158 176.094 -0.010 0.000 1.053 145 V CA 2.003 64.287 62.300 -0.025 0.000 1.027 145 V CB -1.274 30.516 31.823 -0.055 0.000 0.646 145 V HN 0.604 nan 8.190 nan 0.000 0.447 146 A N -0.008 122.812 122.820 0.000 0.000 1.940 146 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 146 A C 2.336 179.925 177.584 0.008 0.000 1.176 146 A CA 2.082 54.122 52.037 0.006 0.000 0.631 146 A CB -0.713 18.296 19.000 0.014 0.000 0.814 146 A HN 0.615 nan 8.150 nan 0.000 0.446 147 A N -1.888 120.940 122.820 0.014 0.000 2.119 147 A HA 0.355 4.674 4.320 -0.000 0.000 0.217 147 A C 1.977 179.570 177.584 0.016 0.000 1.153 147 A CA 1.403 53.450 52.037 0.018 0.000 0.692 147 A CB -0.992 18.023 19.000 0.026 0.000 0.799 147 A HN 1.967 nan 8.150 nan 0.000 0.458 148 G N -2.022 106.784 108.800 0.011 0.000 2.143 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.248 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.248 148 G C 0.351 175.263 174.900 0.021 0.000 0.991 148 G CA 0.373 45.479 45.100 0.009 0.000 0.689 148 G HN 1.615 nan 8.290 nan 0.000 0.522 149 A N 0.710 123.550 122.820 0.034 0.000 2.454 149 A HA 0.675 4.995 4.320 -0.000 0.000 0.260 149 A C 0.008 177.635 177.584 0.072 0.000 1.106 149 A CA -0.459 51.617 52.037 0.066 0.000 0.780 149 A CB 0.627 19.677 19.000 0.083 0.000 1.044 149 A HN 0.177 nan 8.150 nan 0.000 0.498 150 P HA -0.016 nan 4.420 nan 0.000 0.233 150 P C -0.433 176.902 177.300 0.059 0.000 1.167 150 P CA 1.179 64.334 63.100 0.091 0.000 0.770 150 P CB 0.056 31.848 31.700 0.153 0.000 0.837 151 Y N 0.056 120.371 120.300 0.025 0.000 2.576 151 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 151 Y C 0.652 176.576 175.900 0.041 0.000 1.018 151 Y CA -1.355 56.767 58.100 0.037 0.000 1.050 151 Y CB 2.118 40.638 38.460 0.099 0.000 1.280 151 Y HN -0.272 nan 8.280 nan 0.000 0.474 152 I N -1.105 119.583 120.570 0.197 0.000 2.828 152 I HA 0.659 4.828 4.170 -0.000 0.000 0.302 152 I C -1.379 174.846 176.117 0.179 0.000 1.101 152 I CA -0.989 60.405 61.300 0.156 0.000 1.031 152 I CB 2.517 40.560 38.000 0.073 0.000 1.231 152 I HN 0.595 nan 8.210 nan 0.000 0.427 153 E N 4.973 125.289 120.200 0.193 0.000 2.165 153 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 153 E C -1.368 175.318 176.600 0.143 0.000 0.889 153 E CA -0.793 55.738 56.400 0.218 0.000 0.756 153 E CB 1.794 31.692 29.700 0.331 0.000 1.131 153 E HN 0.650 nan 8.360 nan 0.000 0.411 154 I N 4.007 124.626 120.570 0.080 0.000 2.371 154 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 154 I C 0.381 176.488 176.117 -0.016 0.000 1.028 154 I CA -0.471 60.828 61.300 -0.002 0.000 1.345 154 I CB 0.589 38.600 38.000 0.018 0.000 1.407 154 I HN 0.617 nan 8.210 nan 0.000 0.501 155 H N 4.924 123.803 119.070 -0.318 0.000 3.046 155 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 155 H C 1.011 176.330 175.328 -0.016 0.000 1.002 155 H CA 0.324 56.207 56.048 -0.276 0.000 1.460 155 H CB 0.768 30.227 29.762 -0.505 0.000 1.493 155 H HN 0.726 nan 8.280 nan 0.000 0.559 156 T N 0.281 114.902 114.554 0.111 0.000 3.054 156 T HA 0.146 4.496 4.350 -0.000 0.000 0.255 156 T C 2.130 177.019 174.700 0.315 0.000 1.035 156 T CA 0.053 62.282 62.100 0.216 0.000 0.941 156 T CB 0.354 69.319 68.868 0.162 0.000 1.026 156 T HN 0.643 nan 8.240 nan 0.000 0.533 157 G N 1.891 110.894 108.800 0.340 0.000 2.469 157 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.219 157 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.219 157 G C 1.743 176.800 174.900 0.262 0.000 1.150 157 G CA 0.832 46.135 45.100 0.339 0.000 0.763 157 G HN 0.690 nan 8.290 nan 0.000 0.561 158 A N 0.037 123.004 122.820 0.245 0.000 1.873 158 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 158 A C 2.195 179.863 177.584 0.140 0.000 1.186 158 A CA 1.693 53.808 52.037 0.131 0.000 0.616 158 A CB -0.766 18.275 19.000 0.069 0.000 0.823 158 A HN 0.545 nan 8.150 nan 0.000 0.442 159 Y N 0.859 121.207 120.300 0.080 0.000 2.114 159 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 159 Y C 2.559 178.501 175.900 0.071 0.000 1.165 159 Y CA 1.752 59.892 58.100 0.066 0.000 1.148 159 Y CB -0.545 37.955 38.460 0.066 0.000 0.972 159 Y HN 0.301 nan 8.280 nan 0.000 0.504 160 A N 0.162 123.018 122.820 0.059 0.000 1.940 160 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 160 A C 1.669 179.211 177.584 -0.069 0.000 1.176 160 A CA 2.089 54.100 52.037 -0.043 0.000 0.631 160 A CB -0.762 18.318 19.000 0.132 0.000 0.814 160 A HN 0.601 nan 8.150 nan 0.000 0.446 161 D N -0.174 120.223 120.400 -0.005 0.000 2.349 161 D HA 0.321 4.961 4.640 -0.000 0.000 0.215 161 D C 0.956 177.240 176.300 -0.027 0.000 1.016 161 D CA 0.712 54.713 54.000 0.001 0.000 0.870 161 D CB -0.364 40.458 40.800 0.037 0.000 0.917 161 D HN 0.476 nan 8.370 nan 0.000 0.524 162 A N 0.189 122.973 122.820 -0.060 0.000 2.547 162 A HA 0.168 4.488 4.320 -0.000 0.000 0.233 162 A C 1.410 178.965 177.584 -0.049 0.000 1.067 162 A CA 0.264 52.269 52.037 -0.054 0.000 0.763 162 A CB 0.468 19.424 19.000 -0.072 0.000 1.007 162 A HN 0.098 nan 8.150 nan 0.000 0.506 163 S N -0.459 115.223 115.700 -0.030 0.000 2.566 163 S HA 0.080 4.550 4.470 -0.000 0.000 0.234 163 S C 0.787 175.373 174.600 -0.024 0.000 1.075 163 S CA 0.775 58.961 58.200 -0.025 0.000 0.926 163 S CB 0.107 63.298 63.200 -0.015 0.000 0.811 163 S HN 0.853 nan 8.310 nan 0.000 0.518 164 T N 1.786 116.329 114.554 -0.018 0.000 2.909 164 T HA 0.292 4.642 4.350 -0.000 0.000 0.289 164 T C 1.278 175.972 174.700 -0.010 0.000 1.005 164 T CA -0.287 61.806 62.100 -0.012 0.000 1.084 164 T CB 1.950 70.815 68.868 -0.006 0.000 0.975 164 T HN -0.066 nan 8.240 nan 0.000 0.509 165 V N 2.336 122.248 119.914 -0.004 0.000 2.392 165 V HA -0.141 3.978 4.120 -0.000 0.000 0.249 165 V C 2.069 178.171 176.094 0.013 0.000 1.059 165 V CA 1.870 64.172 62.300 0.004 0.000 1.051 165 V CB -0.570 31.258 31.823 0.008 0.000 0.658 165 V HN 0.768 nan 8.190 nan 0.000 0.455 166 L N -0.342 120.887 121.223 0.010 0.000 2.217 166 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 166 L C 2.379 179.259 176.870 0.016 0.000 1.107 166 L CA 1.859 56.707 54.840 0.013 0.000 0.783 166 L CB -0.651 41.412 42.059 0.008 0.000 0.919 166 L HN 0.394 nan 8.230 nan 0.000 0.442 167 E N -0.142 120.065 120.200 0.011 0.000 2.060 167 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 167 E C 2.347 178.965 176.600 0.029 0.000 0.974 167 E CA 0.382 56.790 56.400 0.014 0.000 0.808 167 E CB 0.145 29.846 29.700 0.002 0.000 0.768 167 E HN 0.318 nan 8.360 nan 0.000 0.453 168 R N 0.400 120.908 120.500 0.013 0.000 2.103 168 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 168 R C 2.493 178.869 176.300 0.128 0.000 1.142 168 R CA 1.937 58.052 56.100 0.026 0.000 0.960 168 R CB -0.222 30.049 30.300 -0.050 0.000 0.858 168 R HN 0.105 nan 8.270 nan 0.000 0.439 169 Q N 0.252 120.105 119.800 0.088 0.000 2.124 169 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 169 Q C 1.684 177.735 176.000 0.085 0.000 0.977 169 Q CA 2.059 57.917 55.803 0.092 0.000 0.850 169 Q CB -0.162 28.610 28.738 0.057 0.000 0.901 169 Q HN 0.358 nan 8.270 nan 0.000 0.429 170 A N 0.271 123.131 122.820 0.068 0.000 1.874 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 170 A C 1.932 179.557 177.584 0.068 0.000 1.189 170 A CA 1.292 53.359 52.037 0.050 0.000 0.615 170 A CB -0.459 18.559 19.000 0.029 0.000 0.830 170 A HN 0.388 nan 8.150 nan 0.000 0.443 171 E N 0.004 120.266 120.200 0.103 0.000 2.077 171 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 171 E C 2.050 178.745 176.600 0.159 0.000 0.989 171 E CA 1.274 57.759 56.400 0.142 0.000 0.800 171 E CB -0.671 29.142 29.700 0.188 0.000 0.746 171 E HN 0.647 nan 8.360 nan 0.000 0.452 172 L N 0.274 121.623 121.223 0.211 0.000 2.013 172 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 172 L C 2.583 179.473 176.870 0.033 0.000 1.073 172 L CA 1.675 56.562 54.840 0.078 0.000 0.753 172 L CB -0.219 41.913 42.059 0.122 0.000 0.890 172 L HN 0.102 nan 8.230 nan 0.000 0.432 173 M N 0.146 119.778 119.600 0.053 0.000 2.108 173 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 173 M C 2.312 178.635 176.300 0.039 0.000 1.066 173 M CA 2.143 57.465 55.300 0.037 0.000 1.107 173 M CB -0.241 32.377 32.600 0.030 0.000 1.356 173 M HN 0.323 nan 8.290 nan 0.000 0.406 174 R N -0.833 119.692 120.500 0.041 0.000 2.161 174 R HA 0.066 4.406 4.340 -0.000 0.000 0.213 174 R C 2.001 178.349 176.300 0.080 0.000 1.055 174 R CA 1.280 57.412 56.100 0.054 0.000 0.996 174 R CB -0.901 29.416 30.300 0.028 0.000 0.901 174 R HN 0.377 nan 8.270 nan 0.000 0.456 175 I N 2.142 122.739 120.570 0.045 0.000 2.142 175 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 175 I C 2.780 178.913 176.117 0.027 0.000 1.078 175 I CA 1.556 62.868 61.300 0.021 0.000 1.343 175 I CB -0.493 37.479 38.000 -0.046 0.000 1.046 175 I HN 0.287 nan 8.210 nan 0.000 0.405 176 A N 0.959 123.788 122.820 0.015 0.000 1.908 176 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 176 A C 2.408 180.034 177.584 0.071 0.000 1.181 176 A CA 2.254 54.307 52.037 0.026 0.000 0.627 176 A CB -0.638 18.371 19.000 0.015 0.000 0.818 176 A HN 0.460 nan 8.150 nan 0.000 0.445 177 K N -0.303 120.163 120.400 0.110 0.000 2.057 177 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 177 K C 2.061 178.844 176.600 0.304 0.000 1.050 177 K CA 1.279 57.686 56.287 0.199 0.000 0.935 177 K CB -0.369 32.234 32.500 0.172 0.000 0.715 177 K HN 0.305 nan 8.250 nan 0.000 0.439 178 A N 1.134 124.123 122.820 0.281 0.000 1.969 178 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 178 A C 2.326 179.926 177.584 0.027 0.000 1.169 178 A CA 1.558 53.676 52.037 0.134 0.000 0.635 178 A CB -0.631 18.469 19.000 0.166 0.000 0.810 178 A HN 0.513 nan 8.150 nan 0.000 0.445 179 A N -0.823 122.024 122.820 0.045 0.000 1.873 179 A HA -0.069 4.250 4.320 -0.000 0.000 0.215 179 A C 2.303 179.889 177.584 0.003 0.000 1.186 179 A CA 2.231 54.275 52.037 0.011 0.000 0.616 179 A CB -1.219 17.786 19.000 0.009 0.000 0.823 179 A HN 0.410 nan 8.150 nan 0.000 0.442 180 T N -1.598 112.978 114.554 0.037 0.000 2.777 180 T HA -0.151 4.198 4.350 -0.000 0.000 0.266 180 T C 1.809 176.520 174.700 0.019 0.000 1.040 180 T CA 1.628 63.748 62.100 0.034 0.000 1.141 180 T CB -0.415 68.494 68.868 0.069 0.000 0.868 180 T HN 0.545 nan 8.240 nan 0.000 0.444 181 Y N 2.055 122.266 120.300 -0.148 0.000 2.181 181 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 181 Y C 2.518 178.249 175.900 -0.281 0.000 1.146 181 Y CA 0.836 58.763 58.100 -0.289 0.000 1.164 181 Y CB -0.701 37.294 38.460 -0.776 0.000 0.982 181 Y HN 0.177 nan 8.280 nan 0.000 0.515 182 A N 0.334 123.031 122.820 -0.204 0.000 1.898 182 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 182 A C 2.410 179.863 177.584 -0.217 0.000 1.181 182 A CA 1.816 53.714 52.037 -0.232 0.000 0.620 182 A CB -1.464 17.464 19.000 -0.120 0.000 0.819 182 A HN 0.571 nan 8.150 nan 0.000 0.442 183 A N -0.490 122.238 122.820 -0.153 0.000 1.972 183 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 183 A C 2.360 179.854 177.584 -0.150 0.000 1.169 183 A CA 1.785 53.743 52.037 -0.132 0.000 0.635 183 A CB -1.289 17.662 19.000 -0.082 0.000 0.810 183 A HN 0.726 nan 8.150 nan 0.000 0.446 184 G N -0.713 107.981 108.800 -0.177 0.000 2.432 184 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.219 184 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.219 184 G C 1.454 176.220 174.900 -0.223 0.000 1.135 184 G CA 1.269 46.261 45.100 -0.180 0.000 0.767 184 G HN 0.453 nan 8.290 nan 0.000 0.550 185 K N -0.205 120.008 120.400 -0.311 0.000 2.417 185 K HA 0.332 4.652 4.320 -0.000 0.000 0.196 185 K C 1.472 177.953 176.600 -0.198 0.000 1.023 185 K CA 0.585 56.692 56.287 -0.301 0.000 1.122 185 K CB 0.076 32.303 32.500 -0.456 0.000 0.850 185 K HN 0.308 nan 8.250 nan 0.000 0.521 186 G N -0.137 108.561 108.800 -0.170 0.000 2.213 186 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 186 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 186 G C -0.117 174.689 174.900 -0.157 0.000 0.991 186 G CA -0.032 44.984 45.100 -0.139 0.000 0.629 186 G HN 0.181 nan 8.290 nan 0.000 0.517 187 L N 1.223 122.340 121.223 -0.176 0.000 2.349 187 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 187 L C 0.746 177.456 176.870 -0.266 0.000 1.115 187 L CA -0.423 54.298 54.840 -0.199 0.000 0.820 187 L CB 0.851 42.818 42.059 -0.153 0.000 1.135 187 L HN 0.029 nan 8.230 nan 0.000 0.445 188 K N 2.478 122.603 120.400 -0.457 0.000 2.205 188 K HA 0.507 4.827 4.320 -0.000 0.000 0.279 188 K C -0.970 175.381 176.600 -0.415 0.000 1.027 188 K CA -0.591 55.332 56.287 -0.607 0.000 0.932 188 K CB 1.979 33.724 32.500 -1.258 0.000 1.032 188 K HN 0.264 nan 8.250 nan 0.000 0.466 189 V N 3.688 123.508 119.914 -0.158 0.000 2.443 189 V HA 0.212 4.331 4.120 -0.000 0.000 0.293 189 V C -0.480 175.680 176.094 0.110 0.000 1.021 189 V CA -1.034 61.265 62.300 -0.002 0.000 0.848 189 V CB 1.399 33.211 31.823 -0.020 0.000 0.998 189 V HN 0.737 nan 8.190 nan 0.000 0.424 190 N N 2.343 121.137 118.700 0.156 0.000 2.563 190 N HA 0.921 5.661 4.740 -0.000 0.000 0.288 190 N C -0.416 175.154 175.510 0.100 0.000 1.246 190 N CA -0.435 52.702 53.050 0.145 0.000 0.946 190 N CB 2.021 40.603 38.487 0.158 0.000 1.213 190 N HN 0.871 nan 8.380 nan 0.000 0.578 191 A N -1.132 121.735 122.820 0.079 0.000 2.566 191 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 191 A C -0.751 176.884 177.584 0.084 0.000 1.059 191 A CA -0.287 51.795 52.037 0.076 0.000 0.691 191 A CB 1.383 20.396 19.000 0.022 0.000 1.282 191 A HN 0.738 nan 8.150 nan 0.000 0.401 192 G N -0.135 108.753 108.800 0.147 0.000 2.667 192 G HA2 0.703 4.663 3.960 -0.000 0.000 0.294 192 G HA3 0.703 4.663 3.960 -0.000 0.000 0.294 192 G C -0.971 174.055 174.900 0.210 0.000 1.467 192 G CA 0.220 45.404 45.100 0.139 0.000 0.852 192 G HN 2.101 nan 8.290 nan 0.000 0.521 193 H N -1.252 117.825 119.070 0.012 0.000 5.610 193 H HA 0.251 4.807 4.556 -0.000 0.000 0.721 193 H C 0.983 176.324 175.328 0.021 0.000 1.623 193 H CA 1.358 57.391 56.048 -0.026 0.000 1.265 193 H CB -0.519 29.160 29.762 -0.138 0.000 3.661 193 H HN 2.541 nan 8.280 nan 0.000 0.587 194 G N 3.116 112.022 108.800 0.176 0.000 2.155 194 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 194 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 194 G C 0.207 175.190 174.900 0.138 0.000 0.983 194 G CA 0.291 45.510 45.100 0.198 0.000 0.676 194 G HN 0.532 nan 8.290 nan 0.000 0.528 195 L N 1.171 122.448 121.223 0.090 0.000 2.371 195 L HA 0.656 4.995 4.340 -0.000 0.000 0.272 195 L C 1.141 178.004 176.870 -0.011 0.000 1.124 195 L CA 0.237 55.115 54.840 0.063 0.000 0.816 195 L CB 1.197 43.272 42.059 0.027 0.000 1.129 195 L HN 0.436 nan 8.230 nan 0.000 0.448 196 T N -2.465 112.079 114.554 -0.017 0.000 2.831 196 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 196 T C 0.654 175.244 174.700 -0.183 0.000 1.070 196 T CA -0.602 61.457 62.100 -0.068 0.000 1.010 196 T CB 0.589 69.513 68.868 0.094 0.000 1.264 196 T HN 0.338 nan 8.240 nan 0.000 0.532 197 Y N -0.324 119.906 120.300 -0.117 0.000 2.574 197 Y HA 0.037 4.587 4.550 -0.000 0.000 0.294 197 Y C 2.193 177.840 175.900 -0.422 0.000 1.142 197 Y CA 1.250 59.182 58.100 -0.281 0.000 1.314 197 Y CB -0.581 37.657 38.460 -0.370 0.000 0.991 197 Y HN 0.767 nan 8.280 nan 0.000 0.555 198 H N -1.778 117.377 119.070 0.141 0.000 2.740 198 H HA 0.124 4.680 4.556 -0.000 0.000 0.265 198 H C 1.136 176.510 175.328 0.077 0.000 0.978 198 H CA 0.627 56.733 56.048 0.097 0.000 1.198 198 H CB 0.188 29.996 29.762 0.077 0.000 1.467 198 H HN 0.472 nan 8.280 nan 0.000 0.511 199 N N 0.067 118.856 118.700 0.149 0.000 2.170 199 N HA 0.016 4.756 4.740 -0.000 0.000 0.222 199 N C 0.474 176.121 175.510 0.229 0.000 1.218 199 N CA 0.224 53.376 53.050 0.171 0.000 0.889 199 N CB 0.645 39.190 38.487 0.097 0.000 1.083 199 N HN -0.006 nan 8.380 nan 0.000 0.520 200 V N 0.199 120.180 119.914 0.111 0.000 2.488 200 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 200 V C 2.593 178.717 176.094 0.050 0.000 1.046 200 V CA 1.330 63.666 62.300 0.060 0.000 1.053 200 V CB -0.907 30.899 31.823 -0.028 0.000 0.679 200 V HN 0.195 nan 8.190 nan 0.000 0.458 201 Q N 0.556 120.390 119.800 0.058 0.000 2.029 201 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 201 Q C 0.101 176.120 176.000 0.032 0.000 0.999 201 Q CA 2.990 58.817 55.803 0.040 0.000 0.857 201 Q CB -1.414 27.355 28.738 0.052 0.000 0.926 201 Q HN 0.494 nan 8.270 nan 0.000 0.415 202 P HA -0.172 nan 4.420 nan 0.000 0.218 202 P C 0.704 177.966 177.300 -0.063 0.000 1.148 202 P CA 1.071 64.189 63.100 0.030 0.000 0.822 202 P CB -0.001 31.768 31.700 0.115 0.000 0.784 203 I N -0.608 119.897 120.570 -0.109 0.000 2.286 203 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 203 I C 2.189 178.255 176.117 -0.084 0.000 1.104 203 I CA 1.350 62.546 61.300 -0.174 0.000 1.397 203 I CB -1.818 36.059 38.000 -0.204 0.000 1.072 203 I HN -0.097 nan 8.210 nan 0.000 0.417 204 A N 0.788 123.578 122.820 -0.049 0.000 2.019 204 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 204 A C 2.415 179.983 177.584 -0.027 0.000 1.164 204 A CA 1.539 53.555 52.037 -0.036 0.000 0.644 204 A CB -0.607 18.376 19.000 -0.029 0.000 0.805 204 A HN 0.393 nan 8.150 nan 0.000 0.449 205 A N -0.572 122.235 122.820 -0.021 0.000 2.172 205 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 205 A C 0.932 178.507 177.584 -0.015 0.000 1.154 205 A CA 0.076 52.106 52.037 -0.012 0.000 0.701 205 A CB -0.499 18.501 19.000 -0.001 0.000 0.789 205 A HN 0.443 nan 8.150 nan 0.000 0.465 206 L N 1.080 122.288 121.223 -0.026 0.000 2.433 206 L HA 0.102 4.441 4.340 -0.000 0.000 0.275 206 L C -1.174 175.689 176.870 -0.011 0.000 1.128 206 L CA -1.337 53.491 54.840 -0.021 0.000 0.875 206 L CB 0.739 42.778 42.059 -0.033 0.000 1.171 206 L HN 0.172 nan 8.230 nan 0.000 0.463 207 P HA -0.111 nan 4.420 nan 0.000 0.226 207 P C 0.728 178.030 177.300 0.002 0.000 1.153 207 P CA 0.928 64.028 63.100 -0.001 0.000 0.777 207 P CB 0.402 32.103 31.700 0.001 0.000 0.794 208 E N -1.166 119.035 120.200 0.001 0.000 2.358 208 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 208 E C 0.887 177.498 176.600 0.017 0.000 1.010 208 E CA 0.296 56.697 56.400 0.002 0.000 0.856 208 E CB -0.483 29.212 29.700 -0.007 0.000 0.795 208 E HN 0.150 nan 8.360 nan 0.000 0.504 209 M N 0.695 120.303 119.600 0.014 0.000 2.251 209 M HA -0.058 4.422 4.480 -0.000 0.000 0.343 209 M C 1.220 177.556 176.300 0.061 0.000 1.245 209 M CA 0.984 56.300 55.300 0.028 0.000 1.061 209 M CB 0.242 32.839 32.600 -0.004 0.000 1.723 209 M HN 0.192 nan 8.290 nan 0.000 0.449 210 H N 1.419 120.489 119.070 0.000 0.000 2.430 210 H HA 0.298 4.854 4.556 -0.000 0.000 0.297 210 H C -0.382 174.957 175.328 0.018 0.000 1.016 210 H CA 0.589 56.649 56.048 0.020 0.000 1.294 210 H CB 1.106 30.897 29.762 0.048 0.000 1.465 210 H HN 0.746 nan 8.280 nan 0.000 0.547 211 E N 0.730 120.910 120.200 -0.033 0.000 2.321 211 E HA 0.333 4.683 4.350 -0.000 0.000 0.281 211 E C -1.542 175.030 176.600 -0.046 0.000 0.910 211 E CA -0.511 55.826 56.400 -0.105 0.000 0.770 211 E CB 2.140 31.775 29.700 -0.108 0.000 1.225 211 E HN 0.207 nan 8.360 nan 0.000 0.417 212 L N 3.496 124.676 121.223 -0.072 0.000 2.295 212 L HA 0.508 4.847 4.340 -0.000 0.000 0.285 212 L C -0.216 176.608 176.870 -0.076 0.000 1.035 212 L CA -1.028 53.779 54.840 -0.055 0.000 0.806 212 L CB 1.240 43.265 42.059 -0.057 0.000 1.214 212 L HN 0.404 nan 8.230 nan 0.000 0.426 213 N N 4.752 123.411 118.700 -0.067 0.000 2.425 213 N HA 0.581 5.321 4.740 -0.000 0.000 0.268 213 N C -0.843 174.608 175.510 -0.098 0.000 0.991 213 N CA -0.175 52.817 53.050 -0.097 0.000 0.931 213 N CB 2.268 40.688 38.487 -0.112 0.000 1.130 213 N HN 0.468 nan 8.380 nan 0.000 0.493 214 I N 0.249 120.753 120.570 -0.108 0.000 2.582 214 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 214 I C 0.991 177.048 176.117 -0.100 0.000 1.066 214 I CA -0.593 60.643 61.300 -0.107 0.000 1.053 214 I CB 2.397 40.323 38.000 -0.124 0.000 1.241 214 I HN 0.528 nan 8.210 nan 0.000 0.421 215 G N 2.381 111.135 108.800 -0.076 0.000 2.451 215 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.188 215 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.188 215 G C 1.215 176.148 174.900 0.056 0.000 1.512 215 G CA 0.216 45.295 45.100 -0.035 0.000 0.679 215 G HN 0.672 nan 8.290 nan 0.000 0.640 216 H N 1.102 120.191 119.070 0.033 0.000 2.357 216 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 216 H C 2.713 178.067 175.328 0.044 0.000 1.082 216 H CA 1.438 57.541 56.048 0.090 0.000 1.342 216 H CB 0.108 29.911 29.762 0.068 0.000 1.389 216 H HN 0.287 nan 8.280 nan 0.000 0.511 217 A N 0.825 123.654 122.820 0.015 0.000 1.972 217 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 217 A C 2.556 180.167 177.584 0.045 0.000 1.169 217 A CA 1.195 53.230 52.037 -0.002 0.000 0.635 217 A CB -0.574 18.408 19.000 -0.030 0.000 0.810 217 A HN 0.436 nan 8.150 nan 0.000 0.446 218 I N -0.298 120.271 120.570 -0.002 0.000 2.333 218 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 218 I C 2.008 178.151 176.117 0.044 0.000 1.106 218 I CA 0.580 61.921 61.300 0.069 0.000 1.411 218 I CB -0.106 37.897 38.000 0.004 0.000 1.082 218 I HN 0.219 nan 8.210 nan 0.000 0.420 219 I N 0.757 121.315 120.570 -0.020 0.000 2.286 219 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 219 I C 2.708 178.777 176.117 -0.081 0.000 1.104 219 I CA 1.582 62.865 61.300 -0.029 0.000 1.397 219 I CB -2.137 35.870 38.000 0.011 0.000 1.072 219 I HN 0.204 nan 8.210 nan 0.000 0.417 220 G N 0.355 109.030 108.800 -0.208 0.000 2.442 220 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 220 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 220 G C 1.627 176.482 174.900 -0.074 0.000 1.141 220 G CA 0.972 45.946 45.100 -0.209 0.000 0.763 220 G HN 0.359 nan 8.290 nan 0.000 0.554 221 Q N 0.794 120.591 119.800 -0.007 0.000 2.046 221 Q HA 0.130 4.470 4.340 -0.000 0.000 0.200 221 Q C 2.723 178.705 176.000 -0.030 0.000 0.975 221 Q CA 1.872 57.664 55.803 -0.018 0.000 0.836 221 Q CB -0.752 27.974 28.738 -0.021 0.000 0.896 221 Q HN 0.353 nan 8.270 nan 0.000 0.428 222 A N 0.057 122.874 122.820 -0.006 0.000 1.881 222 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 222 A C 2.210 179.789 177.584 -0.009 0.000 1.215 222 A CA 2.994 55.029 52.037 -0.004 0.000 0.648 222 A CB -1.635 17.370 19.000 0.008 0.000 0.832 222 A HN 0.554 nan 8.150 nan 0.000 0.455 223 V N -2.876 117.031 119.914 -0.012 0.000 2.546 223 V HA -0.312 3.808 4.120 -0.000 0.000 0.254 223 V C 2.304 178.391 176.094 -0.011 0.000 1.076 223 V CA 2.143 64.440 62.300 -0.006 0.000 1.087 223 V CB -1.024 30.797 31.823 -0.004 0.000 0.674 223 V HN 0.477 nan 8.190 nan 0.000 0.470 224 M N 1.484 121.071 119.600 -0.021 0.000 2.191 224 M HA 0.029 4.509 4.480 -0.000 0.000 0.262 224 M C 2.187 178.470 176.300 -0.027 0.000 1.083 224 M CA 2.322 57.607 55.300 -0.025 0.000 1.154 224 M CB -1.116 31.464 32.600 -0.033 0.000 1.344 224 M HN 0.731 nan 8.290 nan 0.000 0.431 225 T N -3.300 111.233 114.554 -0.035 0.000 2.975 225 T HA 0.518 4.868 4.350 -0.000 0.000 0.261 225 T C 0.736 175.420 174.700 -0.027 0.000 0.984 225 T CA 0.334 62.412 62.100 -0.037 0.000 0.911 225 T CB 0.691 69.524 68.868 -0.059 0.000 1.127 225 T HN 0.498 nan 8.240 nan 0.000 0.514 226 G N 0.955 109.744 108.800 -0.019 0.000 2.535 226 G HA2 0.181 4.141 3.960 -0.000 0.000 0.662 226 G HA3 0.181 4.141 3.960 -0.000 0.000 0.662 226 G C -0.220 174.682 174.900 0.002 0.000 1.417 226 G CA -0.327 44.769 45.100 -0.006 0.000 0.866 226 G HN 0.244 nan 8.290 nan 0.000 0.647 227 L N 1.960 123.191 121.223 0.013 0.000 2.017 227 L HA 0.211 4.550 4.340 -0.000 0.000 0.208 227 L C 3.035 179.920 176.870 0.024 0.000 1.073 227 L CA 3.697 58.550 54.840 0.021 0.000 0.745 227 L CB -0.911 41.163 42.059 0.026 0.000 0.894 227 L HN 1.393 nan 8.230 nan 0.000 0.432 228 A N -0.639 122.193 122.820 0.020 0.000 1.877 228 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 228 A C 2.460 180.053 177.584 0.016 0.000 1.186 228 A CA 1.978 54.027 52.037 0.020 0.000 0.620 228 A CB -1.261 17.749 19.000 0.016 0.000 0.822 228 A HN 0.554 nan 8.150 nan 0.000 0.443 229 A N -0.090 122.733 122.820 0.005 0.000 1.883 229 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 229 A C 2.532 180.120 177.584 0.006 0.000 1.186 229 A CA 2.441 54.474 52.037 -0.005 0.000 0.624 229 A CB -1.132 17.852 19.000 -0.026 0.000 0.822 229 A HN 1.139 nan 8.150 nan 0.000 0.444 230 A N -0.764 122.066 122.820 0.017 0.000 1.908 230 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 230 A C 2.256 179.942 177.584 0.170 0.000 1.181 230 A CA 1.911 53.995 52.037 0.079 0.000 0.627 230 A CB -0.941 18.114 19.000 0.091 0.000 0.818 230 A HN 0.420 nan 8.150 nan 0.000 0.445 231 V N -0.407 119.561 119.914 0.090 0.000 2.358 231 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 231 V C 2.743 178.871 176.094 0.056 0.000 1.047 231 V CA 2.403 64.740 62.300 0.062 0.000 1.035 231 V CB -1.098 30.741 31.823 0.028 0.000 0.658 231 V HN 0.619 nan 8.190 nan 0.000 0.452 232 T N -0.457 114.126 114.554 0.047 0.000 2.777 232 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 232 T C 1.646 176.375 174.700 0.048 0.000 1.040 232 T CA 1.592 63.712 62.100 0.034 0.000 1.141 232 T CB -0.366 68.514 68.868 0.020 0.000 0.868 232 T HN 0.440 nan 8.240 nan 0.000 0.444 233 D N 0.853 121.296 120.400 0.071 0.000 2.123 233 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 233 D C 1.976 178.375 176.300 0.166 0.000 0.992 233 D CA 0.904 54.962 54.000 0.097 0.000 0.833 233 D CB -0.381 40.453 40.800 0.056 0.000 0.954 233 D HN 0.178 nan 8.370 nan 0.000 0.455 234 M N 0.774 120.506 119.600 0.220 0.000 2.086 234 M HA -0.148 4.331 4.480 -0.000 0.000 0.261 234 M C 1.757 178.059 176.300 0.004 0.000 1.067 234 M CA 1.545 56.878 55.300 0.055 0.000 1.116 234 M CB -0.261 32.283 32.600 -0.093 0.000 1.348 234 M HN -0.257 nan 8.290 nan 0.000 0.407 235 K N -0.502 119.904 120.400 0.011 0.000 2.103 235 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 235 K C 1.720 178.321 176.600 0.002 0.000 1.048 235 K CA 1.497 57.781 56.287 -0.005 0.000 0.930 235 K CB -0.791 31.707 32.500 -0.005 0.000 0.716 235 K HN 0.314 nan 8.250 nan 0.000 0.444 236 V N 0.845 120.770 119.914 0.018 0.000 2.261 236 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 236 V C 2.268 178.371 176.094 0.015 0.000 1.047 236 V CA 1.733 64.043 62.300 0.016 0.000 1.015 236 V CB -0.391 31.445 31.823 0.021 0.000 0.642 236 V HN 0.294 nan 8.190 nan 0.000 0.446 237 L N -1.135 120.103 121.223 0.025 0.000 2.081 237 L HA -0.287 4.052 4.340 -0.000 0.000 0.212 237 L C 2.498 179.368 176.870 0.000 0.000 1.080 237 L CA 1.915 56.767 54.840 0.018 0.000 0.754 237 L CB -0.517 41.557 42.059 0.024 0.000 0.893 237 L HN 0.367 nan 8.230 nan 0.000 0.433 238 M N -1.046 118.545 119.600 -0.014 0.000 2.123 238 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 238 M C 2.417 178.707 176.300 -0.016 0.000 1.069 238 M CA 1.607 56.893 55.300 -0.023 0.000 1.133 238 M CB -0.370 32.206 32.600 -0.040 0.000 1.356 238 M HN 0.073 nan 8.290 nan 0.000 0.415 239 R N 0.347 120.839 120.500 -0.013 0.000 2.096 239 R HA -0.180 4.159 4.340 -0.000 0.000 0.240 239 R C 2.058 178.356 176.300 -0.003 0.000 1.139 239 R CA 1.736 57.830 56.100 -0.009 0.000 0.952 239 R CB -0.457 29.840 30.300 -0.005 0.000 0.854 239 R HN 0.478 nan 8.270 nan 0.000 0.436 240 E N 0.170 120.371 120.200 0.002 0.000 2.106 240 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 240 E C 1.870 178.474 176.600 0.008 0.000 0.984 240 E CA 0.916 57.320 56.400 0.007 0.000 0.806 240 E CB -0.032 29.675 29.700 0.012 0.000 0.750 240 E HN 0.380 nan 8.360 nan 0.000 0.458 241 A N 0.816 123.640 122.820 0.006 0.000 2.178 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 241 A C 1.625 179.210 177.584 0.003 0.000 1.157 241 A CA 0.818 52.859 52.037 0.007 0.000 0.689 241 A CB -0.022 18.980 19.000 0.003 0.000 0.787 241 A HN 0.003 nan 8.150 nan 0.000 0.465 242 R N -0.177 120.323 120.500 -0.000 0.000 2.633 242 R HA 0.205 4.545 4.340 -0.000 0.000 0.348 242 R C 0.017 176.318 176.300 0.001 0.000 1.100 242 R CA -0.138 55.961 56.100 -0.002 0.000 1.068 242 R CB 0.137 30.433 30.300 -0.007 0.000 1.351 242 R HN 0.486 nan 8.270 nan 0.000 0.575 243 R N 0.000 120.502 120.500 0.004 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.103 56.100 0.005 0.000 0.921 243 R CB 0.000 30.304 30.300 0.007 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535