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 1gq7_1_F DATA FIRST_RESID 9 DATA SEQUENCE SPRYAQIPTF MRLPHDPQPR GYDVVVIGAP YDGGTSYRPG ARFGPQAIRS DATA SEQUENCE ESGLIHGVGI DRGPGTFDLI NCVDAGDINL TPFDMNIAID TAQSHLSGLL DATA SEQUENCE KANAAFLMIG GDHSLTVAAL RAVAEQHGPL AVVHLDAHSD TNPAFYGGRY DATA SEQUENCE HHGTPFRHGI DEKLIDPAAM VQIGIRGHNP KPDSLDYARG HGVRVVTADE DATA SEQUENCE FGELGVGGTA DLIREKVGQR PVYVSVDIDV VDPAFAPGTG TPAPGGLLSR DATA SEQUENCE EVLALLRCVG DLKPVGFDVM EVSPLYDHGG ITSILATEIG AELLYQYARA DATA SEQUENCE H 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.505 174.600 -0.158 0.000 1.055 9 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 9 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 10 P HA 0.197 nan 4.420 nan 0.000 0.265 10 P C 0.211 177.228 177.300 -0.472 0.000 1.187 10 P CA -0.178 62.620 63.100 -0.503 0.000 0.766 10 P CB 0.691 31.807 31.700 -0.973 0.000 0.820 11 R N 1.236 121.535 120.500 -0.335 0.000 2.280 11 R HA -0.075 4.265 4.340 0.001 0.000 0.207 11 R C 1.349 177.591 176.300 -0.096 0.000 1.043 11 R CA 1.034 57.052 56.100 -0.136 0.000 1.006 11 R CB -0.449 29.858 30.300 0.012 0.000 0.885 11 R HN 0.660 nan 8.270 nan 0.000 0.467 12 Y N -2.363 117.945 120.300 0.013 0.000 2.457 12 Y HA 0.507 5.058 4.550 0.000 0.000 0.263 12 Y C 0.452 176.354 175.900 0.004 0.000 1.164 12 Y CA -1.163 56.940 58.100 0.006 0.000 1.274 12 Y CB -0.107 38.355 38.460 0.003 0.000 1.097 12 Y HN -0.161 nan 8.280 nan 0.000 0.523 13 A N 0.692 123.406 122.820 -0.175 0.000 2.295 13 A HA 0.719 5.040 4.320 0.001 0.000 0.318 13 A C -0.498 177.065 177.584 -0.034 0.000 1.134 13 A CA -0.499 51.496 52.037 -0.070 0.000 0.827 13 A CB 0.515 19.418 19.000 -0.162 0.000 1.136 13 A HN 0.341 nan 8.150 nan 0.000 0.493 14 Q N -0.645 119.152 119.800 -0.004 0.000 3.236 14 Q HA -0.127 4.213 4.340 0.001 0.000 0.024 14 Q C -0.508 175.495 176.000 0.003 0.000 1.713 14 Q CA 0.228 56.028 55.803 -0.003 0.000 0.236 14 Q CB -0.844 27.885 28.738 -0.016 0.000 0.735 14 Q HN 0.781 nan 8.270 nan 0.000 0.322 15 I N 3.048 123.616 120.570 -0.003 0.000 2.741 15 I HA 0.018 4.188 4.170 0.001 0.000 0.288 15 I C -1.174 174.934 176.117 -0.016 0.000 1.192 15 I CA -0.853 60.440 61.300 -0.013 0.000 1.426 15 I CB -0.890 37.091 38.000 -0.031 0.000 1.367 15 I HN 0.400 nan 8.210 nan 0.000 0.563 16 P HA 0.163 nan 4.420 nan 0.000 0.271 16 P C -0.374 176.923 177.300 -0.005 0.000 1.226 16 P CA -0.047 63.054 63.100 0.003 0.000 0.765 16 P CB 0.649 32.361 31.700 0.021 0.000 0.835 17 T N -0.132 114.428 114.554 0.012 0.000 2.916 17 T HA 0.426 4.776 4.350 0.001 0.000 0.292 17 T C -0.314 174.445 174.700 0.099 0.000 1.064 17 T CA -0.899 61.227 62.100 0.043 0.000 1.011 17 T CB 0.871 69.758 68.868 0.032 0.000 1.152 17 T HN 0.151 nan 8.240 nan 0.000 0.510 18 F N 3.217 123.173 119.950 0.010 0.000 2.557 18 F HA 0.270 4.798 4.527 0.000 0.000 0.384 18 F C 1.445 177.281 175.800 0.061 0.000 1.057 18 F CA -0.234 57.788 58.000 0.037 0.000 1.169 18 F CB -0.581 38.445 39.000 0.043 0.000 1.070 18 F HN 0.771 nan 8.300 nan 0.000 0.554 19 M N 5.393 124.697 119.600 -0.493 0.000 2.503 19 M HA -0.386 4.094 4.480 0.001 0.000 0.199 19 M C 0.744 177.016 176.300 -0.046 0.000 0.466 19 M CA 1.072 56.202 55.300 -0.283 0.000 0.510 19 M CB -1.365 31.090 32.600 -0.242 0.000 1.858 19 M HN 0.780 nan 8.290 nan 0.000 0.799 20 R N -1.967 118.510 120.500 -0.039 0.000 3.758 20 R HA -0.173 4.167 4.340 0.001 0.000 0.299 20 R C -0.203 176.072 176.300 -0.042 0.000 1.182 20 R CA 0.755 56.846 56.100 -0.014 0.000 0.809 20 R CB -2.073 28.233 30.300 0.009 0.000 1.249 20 R HN 0.554 nan 8.270 nan 0.000 0.497 21 L N 0.651 121.830 121.223 -0.074 0.000 2.472 21 L HA 0.225 4.565 4.340 0.001 0.000 0.260 21 L C -1.515 175.318 176.870 -0.062 0.000 1.209 21 L CA -1.692 53.050 54.840 -0.163 0.000 0.817 21 L CB 0.165 42.109 42.059 -0.192 0.000 1.106 21 L HN -0.189 nan 8.230 nan 0.000 0.479 22 P HA 0.038 nan 4.420 nan 0.000 0.270 22 P C -1.288 176.036 177.300 0.040 0.000 1.223 22 P CA -0.006 63.096 63.100 0.002 0.000 0.785 22 P CB 0.403 32.108 31.700 0.009 0.000 0.923 23 H N 1.259 120.307 119.070 -0.036 0.000 2.457 23 H HA 0.531 5.087 4.556 0.000 0.000 0.335 23 H C -1.162 174.145 175.328 -0.034 0.000 1.115 23 H CA -0.253 55.773 56.048 -0.037 0.000 1.219 23 H CB 0.676 30.430 29.762 -0.014 0.000 1.471 23 H HN 0.146 nan 8.280 nan 0.000 0.491 24 D N 6.266 126.318 120.400 -0.580 0.000 2.318 24 D HA 0.105 4.745 4.640 0.001 0.000 0.233 24 D C -2.211 173.841 176.300 -0.413 0.000 1.348 24 D CA -1.482 52.248 54.000 -0.450 0.000 0.983 24 D CB 1.838 42.513 40.800 -0.209 0.000 1.416 24 D HN 0.384 nan 8.370 nan 0.000 0.558 25 P HA -0.086 nan 4.420 nan 0.000 0.222 25 P C 0.385 177.639 177.300 -0.076 0.000 1.147 25 P CA 1.070 64.071 63.100 -0.165 0.000 0.790 25 P CB 0.339 31.983 31.700 -0.093 0.000 0.780 26 Q N 0.704 120.453 119.800 -0.086 0.000 2.943 26 Q HA 0.392 4.732 4.340 0.001 0.000 0.327 26 Q C -2.482 173.511 176.000 -0.011 0.000 0.937 26 Q CA -1.867 53.908 55.803 -0.047 0.000 0.914 26 Q CB -0.183 28.530 28.738 -0.041 0.000 1.339 26 Q HN 0.317 nan 8.270 nan 0.000 0.417 27 P HA 0.565 nan 4.420 nan 0.000 0.268 27 P C -0.287 177.121 177.300 0.180 0.000 1.205 27 P CA 0.343 63.490 63.100 0.079 0.000 0.771 27 P CB 0.894 32.531 31.700 -0.104 0.000 0.858 28 R N 0.484 121.170 120.500 0.311 0.000 2.522 28 R HA 0.598 4.939 4.340 0.001 0.000 0.283 28 R C 0.673 177.029 176.300 0.094 0.000 1.074 28 R CA -0.132 56.069 56.100 0.170 0.000 0.925 28 R CB 0.379 30.723 30.300 0.073 0.000 1.205 28 R HN 0.837 nan 8.270 nan 0.000 0.436 29 G N 0.127 108.962 108.800 0.059 0.000 2.175 29 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 29 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 29 G C -0.116 174.711 174.900 -0.121 0.000 0.982 29 G CA 0.479 45.537 45.100 -0.070 0.000 0.641 29 G HN 0.919 nan 8.290 nan 0.000 0.527 30 Y N 0.771 121.089 120.300 0.030 0.000 2.374 30 Y HA 0.484 5.034 4.550 0.000 0.000 0.322 30 Y C 1.528 177.458 175.900 0.049 0.000 1.275 30 Y CA -0.350 57.775 58.100 0.041 0.000 1.307 30 Y CB 0.661 39.144 38.460 0.037 0.000 1.282 30 Y HN -0.016 nan 8.280 nan 0.000 0.509 31 D N 0.125 120.666 120.400 0.236 0.000 2.120 31 D HA 0.012 4.653 4.640 0.001 0.000 0.202 31 D C -0.408 175.915 176.300 0.039 0.000 0.972 31 D CA 1.407 55.511 54.000 0.173 0.000 0.837 31 D CB 0.290 41.240 40.800 0.250 0.000 0.989 31 D HN 0.142 nan 8.370 nan 0.000 0.469 32 V N 1.574 121.516 119.914 0.047 0.000 2.623 32 V HA 0.263 4.383 4.120 0.001 0.000 0.304 32 V C -0.224 175.903 176.094 0.055 0.000 1.054 32 V CA -0.826 61.451 62.300 -0.038 0.000 0.882 32 V CB 2.680 34.428 31.823 -0.125 0.000 1.002 32 V HN -0.231 nan 8.190 nan 0.000 0.424 33 V N 5.025 124.982 119.914 0.071 0.000 2.398 33 V HA 0.438 4.559 4.120 0.001 0.000 0.286 33 V C 0.002 176.136 176.094 0.066 0.000 1.026 33 V CA -0.674 61.644 62.300 0.031 0.000 0.868 33 V CB 1.917 33.768 31.823 0.047 0.000 0.982 33 V HN 0.626 nan 8.190 nan 0.000 0.443 34 V N 6.412 126.330 119.914 0.006 0.000 2.406 34 V HA 0.430 4.551 4.120 0.001 0.000 0.272 34 V C -0.186 175.874 176.094 -0.057 0.000 1.043 34 V CA -0.199 62.075 62.300 -0.043 0.000 0.915 34 V CB 1.217 32.991 31.823 -0.083 0.000 0.988 34 V HN 0.697 nan 8.190 nan 0.000 0.466 35 I N 4.264 124.782 120.570 -0.087 0.000 2.498 35 I HA 0.791 4.962 4.170 0.001 0.000 0.290 35 I C 0.460 176.481 176.117 -0.160 0.000 1.032 35 I CA 0.037 61.257 61.300 -0.133 0.000 1.073 35 I CB 1.783 39.658 38.000 -0.208 0.000 1.251 35 I HN 0.622 nan 8.210 nan 0.000 0.426 36 G N 5.451 114.165 108.800 -0.143 0.000 2.377 36 G HA2 0.635 4.595 3.960 0.001 0.000 0.299 36 G HA3 0.635 4.595 3.960 0.001 0.000 0.299 36 G C -0.920 173.885 174.900 -0.158 0.000 1.150 36 G CA -0.321 44.705 45.100 -0.122 0.000 0.847 36 G HN 0.959 nan 8.290 nan 0.000 0.501 37 A N 3.790 126.540 122.820 -0.118 0.000 2.978 37 A HA 0.620 4.941 4.320 0.001 0.000 0.341 37 A C -2.305 175.251 177.584 -0.047 0.000 1.105 37 A CA -1.303 50.666 52.037 -0.114 0.000 0.819 37 A CB 1.125 20.060 19.000 -0.107 0.000 1.080 37 A HN 0.462 nan 8.150 nan 0.000 0.476 38 P HA 0.153 nan 4.420 nan 0.000 0.256 38 P C -1.175 176.102 177.300 -0.037 0.000 1.688 38 P CA 0.515 63.570 63.100 -0.074 0.000 1.162 38 P CB -0.612 31.025 31.700 -0.105 0.000 1.870 39 Y N 2.794 122.992 120.300 -0.171 0.000 2.519 39 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 39 Y C -0.883 174.939 175.900 -0.131 0.000 1.089 39 Y CA -0.879 57.119 58.100 -0.170 0.000 1.025 39 Y CB 1.970 40.339 38.460 -0.152 0.000 1.318 39 Y HN 0.106 nan 8.280 nan 0.000 0.452 40 D N 1.179 121.089 120.400 -0.817 0.000 2.594 40 D HA 0.193 4.834 4.640 0.001 0.000 0.256 40 D C 1.368 177.186 176.300 -0.804 0.000 1.393 40 D CA 0.318 53.938 54.000 -0.634 0.000 0.797 40 D CB 0.259 40.867 40.800 -0.321 0.000 1.110 40 D HN 0.748 nan 8.370 nan 0.000 0.495 41 G N 0.475 108.339 108.800 -1.561 0.000 2.527 41 G HA2 -0.055 3.905 3.960 0.001 0.000 0.219 41 G HA3 -0.055 3.905 3.960 0.001 0.000 0.219 41 G C 1.302 176.000 174.900 -0.336 0.000 1.117 41 G CA 0.560 45.176 45.100 -0.807 0.000 0.759 41 G HN 0.433 nan 8.290 nan 0.000 0.556 42 G N -0.020 108.589 108.800 -0.318 0.000 2.986 42 G HA2 0.216 4.177 3.960 0.001 0.000 0.213 42 G HA3 0.216 4.177 3.960 0.001 0.000 0.213 42 G C 0.926 175.612 174.900 -0.356 0.000 1.156 42 G CA 0.581 45.630 45.100 -0.085 0.000 0.763 42 G HN 0.514 nan 8.290 nan 0.000 0.547 43 T N -0.209 114.060 114.554 -0.475 0.000 2.888 43 T HA 0.320 4.670 4.350 0.001 0.000 0.301 43 T C 1.464 175.906 174.700 -0.429 0.000 1.001 43 T CA 0.415 62.098 62.100 -0.696 0.000 1.147 43 T CB 1.618 70.301 68.868 -0.309 0.000 0.931 43 T HN 0.164 nan 8.240 nan 0.000 0.541 44 S N 1.627 117.109 115.700 -0.365 0.000 2.503 44 S HA 0.112 4.582 4.470 0.001 0.000 0.217 44 S C 0.845 175.533 174.600 0.146 0.000 0.999 44 S CA -0.422 57.793 58.200 0.024 0.000 0.914 44 S CB -0.459 62.863 63.200 0.204 0.000 0.782 44 S HN 0.804 nan 8.310 nan 0.000 0.520 45 Y N 1.845 122.135 120.300 -0.018 0.000 3.057 45 Y HA 0.503 5.054 4.550 0.001 0.000 0.148 45 Y C 0.035 175.917 175.900 -0.031 0.000 0.877 45 Y CA -0.784 57.309 58.100 -0.011 0.000 1.833 45 Y CB 0.090 38.550 38.460 0.000 0.000 1.278 45 Y HN -0.023 nan 8.280 nan 0.000 0.357 46 R N 2.774 123.268 120.500 -0.010 0.000 2.298 46 R HA 0.270 4.611 4.340 0.001 0.000 0.310 46 R C -2.399 173.887 176.300 -0.023 0.000 1.068 46 R CA -1.653 54.382 56.100 -0.108 0.000 0.957 46 R CB 0.521 30.627 30.300 -0.324 0.000 1.003 46 R HN 0.255 nan 8.270 nan 0.000 0.454 47 P HA 0.264 nan 4.420 nan 0.000 0.306 47 P C 0.220 177.588 177.300 0.113 0.000 1.309 47 P CA -0.181 62.922 63.100 0.005 0.000 0.759 47 P CB 0.993 32.678 31.700 -0.024 0.000 1.314 48 G N -1.830 107.011 108.800 0.069 0.000 2.231 48 G HA2 -0.210 3.750 3.960 0.001 0.000 0.206 48 G HA3 -0.210 3.750 3.960 0.001 0.000 0.206 48 G C 1.108 176.083 174.900 0.124 0.000 0.996 48 G CA 0.507 45.716 45.100 0.181 0.000 0.645 48 G HN 0.676 nan 8.290 nan 0.000 0.498 49 A N 1.169 124.010 122.820 0.034 0.000 2.178 49 A HA 0.131 4.451 4.320 0.001 0.000 0.218 49 A C 2.183 179.733 177.584 -0.057 0.000 1.157 49 A CA 2.084 54.134 52.037 0.021 0.000 0.689 49 A CB -0.549 18.456 19.000 0.009 0.000 0.787 49 A HN 1.003 nan 8.150 nan 0.000 0.465 50 R N -1.803 118.576 120.500 -0.202 0.000 2.237 50 R HA -0.041 4.300 4.340 0.001 0.000 0.219 50 R C 0.623 176.680 176.300 -0.406 0.000 1.080 50 R CA 1.484 57.373 56.100 -0.351 0.000 0.995 50 R CB -0.493 29.478 30.300 -0.549 0.000 0.875 50 R HN 0.395 nan 8.270 nan 0.000 0.462 51 F N 0.908 120.858 119.950 0.000 0.000 2.727 51 F HA 0.385 4.912 4.527 0.000 0.000 0.302 51 F C 2.279 178.091 175.800 0.020 0.000 1.097 51 F CA 0.038 58.042 58.000 0.006 0.000 1.330 51 F CB 0.137 39.140 39.000 0.006 0.000 1.084 51 F HN 0.124 nan 8.300 nan 0.000 0.578 52 G N 1.829 110.712 108.800 0.139 0.000 2.491 52 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 52 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 52 G C -0.529 174.429 174.900 0.097 0.000 1.180 52 G CA 0.893 46.060 45.100 0.112 0.000 0.774 52 G HN 0.213 nan 8.290 nan 0.000 0.562 53 P HA -0.131 nan 4.420 nan 0.000 0.216 53 P C 1.854 179.205 177.300 0.085 0.000 1.153 53 P CA 1.685 64.817 63.100 0.053 0.000 0.858 53 P CB -0.074 31.631 31.700 0.008 0.000 0.789 54 Q N -0.544 119.316 119.800 0.101 0.000 2.050 54 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 54 Q C 2.056 178.117 176.000 0.102 0.000 0.980 54 Q CA 1.931 57.798 55.803 0.107 0.000 0.840 54 Q CB -0.693 28.136 28.738 0.152 0.000 0.898 54 Q HN 0.092 nan 8.270 nan 0.000 0.424 55 A N 0.686 123.574 122.820 0.114 0.000 1.902 55 A HA -0.152 4.168 4.320 0.001 0.000 0.217 55 A C 2.011 179.652 177.584 0.096 0.000 1.181 55 A CA 1.315 53.407 52.037 0.091 0.000 0.623 55 A CB -0.674 18.383 19.000 0.095 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 I N -0.917 119.726 120.570 0.121 0.000 2.226 56 I HA -0.278 3.893 4.170 0.001 0.000 0.245 56 I C 2.809 179.035 176.117 0.181 0.000 1.100 56 I CA 1.361 62.757 61.300 0.159 0.000 1.374 56 I CB -0.337 37.778 38.000 0.191 0.000 1.057 56 I HN 0.301 nan 8.210 nan 0.000 0.413 57 R N -0.015 120.592 120.500 0.178 0.000 2.081 57 R HA -0.162 4.178 4.340 0.001 0.000 0.235 57 R C 2.564 178.911 176.300 0.079 0.000 1.131 57 R CA 1.667 57.862 56.100 0.160 0.000 0.960 57 R CB -0.498 29.879 30.300 0.128 0.000 0.856 57 R HN 0.276 nan 8.270 nan 0.000 0.436 58 S N 0.723 116.464 115.700 0.068 0.000 2.359 58 S HA -0.156 4.314 4.470 0.001 0.000 0.224 58 S C 1.651 176.274 174.600 0.039 0.000 1.035 58 S CA 1.331 59.560 58.200 0.048 0.000 1.018 58 S CB -0.005 63.220 63.200 0.042 0.000 0.876 58 S HN 0.256 nan 8.310 nan 0.000 0.448 59 E N 1.004 121.227 120.200 0.038 0.000 2.371 59 E HA 0.033 4.383 4.350 0.001 0.000 0.194 59 E C 2.129 178.723 176.600 -0.010 0.000 1.012 59 E CA 0.764 57.177 56.400 0.022 0.000 0.860 59 E CB -0.313 29.404 29.700 0.028 0.000 0.811 59 E HN 0.754 nan 8.360 nan 0.000 0.502 60 S N 0.120 115.801 115.700 -0.032 0.000 2.537 60 S HA -0.051 4.419 4.470 0.001 0.000 0.240 60 S C 2.012 176.537 174.600 -0.124 0.000 0.981 60 S CA 0.805 58.922 58.200 -0.140 0.000 0.948 60 S CB -0.518 62.503 63.200 -0.299 0.000 0.759 60 S HN 0.247 nan 8.310 nan 0.000 0.531 61 G N 1.762 110.534 108.800 -0.046 0.000 2.462 61 G HA2 -0.055 3.905 3.960 0.001 0.000 0.220 61 G HA3 -0.055 3.905 3.960 0.001 0.000 0.220 61 G C 1.245 176.132 174.900 -0.022 0.000 1.121 61 G CA 0.757 45.851 45.100 -0.009 0.000 0.758 61 G HN 0.581 nan 8.290 nan 0.000 0.559 62 L N 0.324 121.506 121.223 -0.069 0.000 2.395 62 L HA 0.202 4.542 4.340 0.001 0.000 0.218 62 L C 0.303 176.966 176.870 -0.344 0.000 1.130 62 L CA 0.071 54.831 54.840 -0.134 0.000 0.826 62 L CB 0.006 42.016 42.059 -0.082 0.000 0.941 62 L HN 0.066 nan 8.230 nan 0.000 0.451 63 I N -0.291 120.093 120.570 -0.310 0.000 2.339 63 I HA 0.269 4.440 4.170 0.001 0.000 0.290 63 I C 0.126 176.060 176.117 -0.306 0.000 0.994 63 I CA -0.375 60.705 61.300 -0.367 0.000 1.191 63 I CB 0.686 38.547 38.000 -0.232 0.000 1.343 63 I HN 0.031 nan 8.210 nan 0.000 0.458 64 H N 3.912 122.947 119.070 -0.057 0.000 2.669 64 H HA 0.457 5.013 4.556 0.000 0.000 0.318 64 H C 1.042 176.296 175.328 -0.123 0.000 1.429 64 H CA -0.690 55.341 56.048 -0.029 0.000 1.460 64 H CB 0.638 30.388 29.762 -0.019 0.000 1.784 64 H HN 0.649 nan 8.280 nan 0.000 0.750 65 G N -0.128 108.641 108.800 -0.053 0.000 2.744 65 G HA2 0.064 4.024 3.960 0.001 0.000 0.211 65 G HA3 0.064 4.024 3.960 0.001 0.000 0.211 65 G C 0.107 174.879 174.900 -0.214 0.000 1.146 65 G CA -0.038 44.814 45.100 -0.413 0.000 0.787 65 G HN 0.287 nan 8.290 nan 0.000 0.534 66 V N 2.334 122.206 119.914 -0.070 0.000 2.397 66 V HA 0.425 4.546 4.120 0.001 0.000 0.262 66 V C 1.459 177.499 176.094 -0.089 0.000 1.047 66 V CA -0.142 62.122 62.300 -0.060 0.000 1.003 66 V CB 0.085 31.904 31.823 -0.007 0.000 1.037 66 V HN 0.233 nan 8.190 nan 0.000 0.480 67 G N 5.088 113.777 108.800 -0.185 0.000 2.608 67 G HA2 0.427 4.388 3.960 0.001 0.000 0.212 67 G HA3 0.427 4.388 3.960 0.001 0.000 0.212 67 G C -0.119 174.705 174.900 -0.127 0.000 1.572 67 G CA -0.510 44.467 45.100 -0.205 0.000 1.064 67 G HN 0.563 nan 8.290 nan 0.000 0.556 68 I N -0.040 120.453 120.570 -0.129 0.000 2.447 68 I HA 0.242 4.412 4.170 0.001 0.000 0.287 68 I C -0.767 175.306 176.117 -0.074 0.000 1.023 68 I CA -0.347 60.906 61.300 -0.078 0.000 1.083 68 I CB 2.108 40.073 38.000 -0.059 0.000 1.245 68 I HN 0.415 nan 8.210 nan 0.000 0.434 69 D N 2.385 122.755 120.400 -0.050 0.000 3.012 69 D HA -0.200 4.440 4.640 0.001 0.000 0.222 69 D C 0.491 176.768 176.300 -0.038 0.000 1.167 69 D CA 1.387 55.367 54.000 -0.034 0.000 0.854 69 D CB -0.952 39.832 40.800 -0.026 0.000 1.107 69 D HN 0.754 nan 8.370 nan 0.000 0.421 70 R N 0.540 120.999 120.500 -0.068 0.000 2.603 70 R HA 0.837 5.178 4.340 0.001 0.000 0.225 70 R C 1.444 177.744 176.300 0.001 0.000 1.300 70 R CA 0.187 56.246 56.100 -0.069 0.000 1.075 70 R CB -0.534 29.606 30.300 -0.267 0.000 1.663 70 R HN 0.116 nan 8.270 nan 0.000 0.546 71 G N -0.472 108.373 108.800 0.075 0.000 2.608 71 G HA2 0.275 4.235 3.960 0.001 0.000 0.212 71 G HA3 0.275 4.235 3.960 0.001 0.000 0.212 71 G C -1.249 173.686 174.900 0.058 0.000 1.572 71 G CA 0.367 45.519 45.100 0.086 0.000 1.064 71 G HN 0.552 nan 8.290 nan 0.000 0.556 72 P HA 0.234 nan 4.420 nan 0.000 0.233 72 P C 0.343 177.676 177.300 0.055 0.000 1.167 72 P CA 1.293 64.427 63.100 0.057 0.000 0.770 72 P CB 0.236 31.974 31.700 0.065 0.000 0.837 73 G N -1.709 107.132 108.800 0.068 0.000 2.885 73 G HA2 -0.144 3.816 3.960 0.001 0.000 0.685 73 G HA3 -0.144 3.816 3.960 0.001 0.000 0.685 73 G C 0.699 175.638 174.900 0.065 0.000 1.216 73 G CA -0.333 44.784 45.100 0.028 0.000 0.790 73 G HN -0.079 nan 8.290 nan 0.000 0.631 74 T N 1.943 116.503 114.554 0.010 0.000 2.649 74 T HA -0.222 4.128 4.350 0.001 0.000 0.268 74 T C 1.996 176.737 174.700 0.069 0.000 1.036 74 T CA 2.578 64.684 62.100 0.010 0.000 1.157 74 T CB -0.260 68.470 68.868 -0.230 0.000 0.861 74 T HN 0.499 nan 8.240 nan 0.000 0.445 75 F N 1.445 121.485 119.950 0.149 0.000 2.771 75 F HA 0.112 4.640 4.527 0.001 0.000 0.299 75 F C 1.828 177.695 175.800 0.111 0.000 1.177 75 F CA -0.403 57.675 58.000 0.130 0.000 1.450 75 F CB -0.475 38.592 39.000 0.111 0.000 1.114 75 F HN 0.186 nan 8.300 nan 0.000 0.587 76 D N -0.836 119.711 120.400 0.245 0.000 2.389 76 D HA 0.143 4.783 4.640 0.001 0.000 0.206 76 D C 2.226 178.615 176.300 0.148 0.000 1.055 76 D CA 0.415 54.517 54.000 0.170 0.000 0.856 76 D CB 0.423 41.297 40.800 0.124 0.000 0.957 76 D HN 0.281 nan 8.370 nan 0.000 0.509 77 L N 0.433 121.754 121.223 0.164 0.000 2.253 77 L HA 0.241 4.582 4.340 0.001 0.000 0.205 77 L C 1.154 178.124 176.870 0.166 0.000 1.078 77 L CA 0.545 55.468 54.840 0.139 0.000 0.805 77 L CB 0.114 42.244 42.059 0.119 0.000 0.963 77 L HN -0.059 nan 8.230 nan 0.000 0.459 78 I N -3.807 116.900 120.570 0.228 0.000 3.074 78 I HA 0.382 4.553 4.170 0.001 0.000 0.310 78 I C -1.305 174.978 176.117 0.277 0.000 1.153 78 I CA -0.906 60.547 61.300 0.255 0.000 0.993 78 I CB 2.139 40.334 38.000 0.324 0.000 1.237 78 I HN -0.099 nan 8.210 nan 0.000 0.443 79 N N 2.472 121.320 118.700 0.246 0.000 2.437 79 N HA 0.578 5.319 4.740 0.001 0.000 0.259 79 N C -1.213 174.512 175.510 0.358 0.000 0.983 79 N CA -0.474 52.736 53.050 0.267 0.000 0.937 79 N CB 1.401 39.984 38.487 0.159 0.000 1.122 79 N HN 0.525 nan 8.380 nan 0.000 0.499 80 C N 1.522 120.983 119.300 0.270 0.000 2.719 80 C HA 0.808 5.269 4.460 0.001 0.000 0.327 80 C C -0.073 174.869 174.990 -0.080 0.000 1.238 80 C CA -0.769 58.327 59.018 0.130 0.000 1.727 80 C CB 1.528 29.365 27.740 0.161 0.000 2.256 80 C HN 0.481 nan 8.230 nan 0.000 0.489 81 V N 0.541 120.318 119.914 -0.230 0.000 3.204 81 V HA 0.514 4.634 4.120 0.001 0.000 0.298 81 V C -1.914 174.079 176.094 -0.168 0.000 1.328 81 V CA -0.236 61.861 62.300 -0.337 0.000 1.035 81 V CB 2.239 33.530 31.823 -0.886 0.000 1.095 81 V HN 0.957 nan 8.190 nan 0.000 0.442 82 D N 3.604 123.963 120.400 -0.068 0.000 2.373 82 D HA 0.531 5.171 4.640 0.001 0.000 0.227 82 D C 0.472 176.821 176.300 0.082 0.000 1.091 82 D CA 0.262 54.291 54.000 0.050 0.000 0.840 82 D CB 1.893 42.773 40.800 0.132 0.000 1.060 82 D HN 0.796 nan 8.370 nan 0.000 0.502 83 A N 3.088 125.919 122.820 0.018 0.000 2.302 83 A HA 0.510 4.831 4.320 0.001 0.000 0.219 83 A C 1.257 178.915 177.584 0.122 0.000 1.243 83 A CA 0.622 52.667 52.037 0.014 0.000 0.856 83 A CB -0.617 18.381 19.000 -0.004 0.000 0.893 83 A HN 0.875 nan 8.150 nan 0.000 0.491 84 G N -0.329 108.590 108.800 0.198 0.000 2.553 84 G HA2 -0.162 3.799 3.960 0.001 0.000 0.242 84 G HA3 -0.162 3.799 3.960 0.001 0.000 0.242 84 G C -0.820 174.089 174.900 0.014 0.000 1.277 84 G CA 0.048 45.242 45.100 0.157 0.000 0.910 84 G HN 0.411 nan 8.290 nan 0.000 0.576 85 D N -0.354 120.034 120.400 -0.020 0.000 2.414 85 D HA 0.643 5.283 4.640 0.001 0.000 0.241 85 D C 0.355 176.532 176.300 -0.205 0.000 1.008 85 D CA -0.446 53.485 54.000 -0.116 0.000 1.001 85 D CB 1.426 42.175 40.800 -0.085 0.000 1.277 85 D HN 0.519 nan 8.370 nan 0.000 0.538 86 I N 1.403 121.771 120.570 -0.337 0.000 2.395 86 I HA 0.076 4.247 4.170 0.001 0.000 0.289 86 I C 0.520 176.530 176.117 -0.178 0.000 1.023 86 I CA -0.495 60.550 61.300 -0.426 0.000 1.350 86 I CB 0.479 38.172 38.000 -0.512 0.000 1.409 86 I HN -0.051 nan 8.210 nan 0.000 0.507 87 N N 7.955 126.609 118.700 -0.076 0.000 2.549 87 N HA 0.204 4.944 4.740 0.001 0.000 0.267 87 N C -0.773 174.682 175.510 -0.091 0.000 1.182 87 N CA 0.143 53.158 53.050 -0.059 0.000 1.019 87 N CB 0.282 38.760 38.487 -0.015 0.000 1.380 87 N HN 0.387 nan 8.380 nan 0.000 0.505 88 L N 1.059 122.209 121.223 -0.123 0.000 2.264 88 L HA 0.227 4.567 4.340 0.001 0.000 0.289 88 L C 1.227 178.030 176.870 -0.112 0.000 1.044 88 L CA -0.499 54.245 54.840 -0.160 0.000 0.807 88 L CB 1.391 43.322 42.059 -0.213 0.000 1.192 88 L HN 0.179 nan 8.230 nan 0.000 0.425 89 T N 3.902 118.387 114.554 -0.115 0.000 2.919 89 T HA 0.225 4.576 4.350 0.001 0.000 0.302 89 T C -1.484 173.147 174.700 -0.115 0.000 1.031 89 T CA -1.117 60.907 62.100 -0.126 0.000 1.127 89 T CB 0.921 69.766 68.868 -0.040 0.000 0.952 89 T HN 0.497 nan 8.240 nan 0.000 0.540 90 P HA 0.216 nan 4.420 nan 0.000 0.261 90 P C 0.357 177.458 177.300 -0.332 0.000 1.268 90 P CA 0.099 62.966 63.100 -0.388 0.000 0.833 90 P CB 0.121 31.462 31.700 -0.598 0.000 1.231 91 F N -0.187 119.794 119.950 0.052 0.000 2.731 91 F HA 0.311 4.838 4.527 0.000 0.000 0.298 91 F C 0.811 176.634 175.800 0.038 0.000 1.106 91 F CA -0.337 57.682 58.000 0.031 0.000 1.329 91 F CB 0.214 39.223 39.000 0.016 0.000 1.100 91 F HN -0.098 nan 8.300 nan 0.000 0.592 92 D N 0.415 120.930 120.400 0.192 0.000 2.478 92 D HA 0.100 4.740 4.640 0.001 0.000 0.240 92 D C 0.886 177.245 176.300 0.099 0.000 1.364 92 D CA -0.014 54.063 54.000 0.129 0.000 0.987 92 D CB 1.143 42.001 40.800 0.098 0.000 1.328 92 D HN 0.093 nan 8.370 nan 0.000 0.584 93 M N 4.000 123.679 119.600 0.132 0.000 2.110 93 M HA -0.283 4.197 4.480 0.001 0.000 0.257 93 M C 0.739 177.056 176.300 0.029 0.000 1.071 93 M CA 2.102 57.494 55.300 0.153 0.000 1.096 93 M CB -0.063 32.645 32.600 0.181 0.000 1.300 93 M HN 0.246 nan 8.290 nan 0.000 0.411 94 N N 0.466 119.208 118.700 0.070 0.000 2.120 94 N HA -0.087 4.654 4.740 0.001 0.000 0.188 94 N C 1.585 177.046 175.510 -0.081 0.000 1.024 94 N CA 1.794 54.869 53.050 0.042 0.000 0.852 94 N CB -0.395 38.154 38.487 0.103 0.000 1.003 94 N HN 0.451 nan 8.380 nan 0.000 0.424 95 I N 0.208 120.743 120.570 -0.058 0.000 2.315 95 I HA -0.211 3.959 4.170 0.001 0.000 0.248 95 I C 2.177 178.196 176.117 -0.164 0.000 1.117 95 I CA 0.836 62.087 61.300 -0.082 0.000 1.404 95 I CB -0.314 37.666 38.000 -0.032 0.000 1.071 95 I HN 0.143 nan 8.210 nan 0.000 0.419 96 A N 1.218 123.898 122.820 -0.233 0.000 1.898 96 A HA -0.156 4.164 4.320 0.001 0.000 0.216 96 A C 2.231 179.533 177.584 -0.471 0.000 1.181 96 A CA 1.259 53.048 52.037 -0.413 0.000 0.620 96 A CB -0.521 18.036 19.000 -0.738 0.000 0.819 96 A HN 0.278 nan 8.150 nan 0.000 0.442 97 I N 0.622 120.897 120.570 -0.491 0.000 2.226 97 I HA -0.197 3.973 4.170 0.001 0.000 0.245 97 I C 1.763 177.648 176.117 -0.387 0.000 1.100 97 I CA 1.552 62.531 61.300 -0.536 0.000 1.374 97 I CB -1.472 36.006 38.000 -0.869 0.000 1.057 97 I HN 0.301 nan 8.210 nan 0.000 0.413 98 D N 0.552 120.772 120.400 -0.299 0.000 2.117 98 D HA -0.124 4.516 4.640 0.001 0.000 0.197 98 D C 2.157 178.359 176.300 -0.162 0.000 0.987 98 D CA 1.548 55.429 54.000 -0.198 0.000 0.829 98 D CB -0.210 40.509 40.800 -0.136 0.000 0.961 98 D HN 0.270 nan 8.370 nan 0.000 0.460 99 T N 0.901 115.355 114.554 -0.166 0.000 2.788 99 T HA -0.113 4.237 4.350 0.001 0.000 0.268 99 T C 2.019 176.646 174.700 -0.122 0.000 1.044 99 T CA 1.423 63.449 62.100 -0.124 0.000 1.139 99 T CB -0.214 68.578 68.868 -0.128 0.000 0.867 99 T HN 0.188 nan 8.240 nan 0.000 0.454 100 A N 1.223 123.921 122.820 -0.203 0.000 1.877 100 A HA -0.173 4.148 4.320 0.001 0.000 0.216 100 A C 2.298 179.787 177.584 -0.159 0.000 1.186 100 A CA 1.847 53.756 52.037 -0.214 0.000 0.620 100 A CB -0.806 18.020 19.000 -0.290 0.000 0.822 100 A HN 0.539 nan 8.150 nan 0.000 0.443 101 Q N -0.360 119.342 119.800 -0.164 0.000 2.061 101 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 101 Q C 2.367 178.326 176.000 -0.068 0.000 0.984 101 Q CA 2.150 57.881 55.803 -0.119 0.000 0.846 101 Q CB -0.260 28.398 28.738 -0.132 0.000 0.902 101 Q HN 0.642 nan 8.270 nan 0.000 0.421 102 S N -0.848 114.813 115.700 -0.065 0.000 2.359 102 S HA -0.263 4.208 4.470 0.001 0.000 0.224 102 S C 1.801 176.387 174.600 -0.024 0.000 1.035 102 S CA 1.821 59.993 58.200 -0.045 0.000 1.018 102 S CB -0.456 62.712 63.200 -0.053 0.000 0.876 102 S HN 0.681 nan 8.310 nan 0.000 0.448 103 H N 0.189 119.192 119.070 -0.112 0.000 2.357 103 H HA 0.108 4.664 4.556 0.000 0.000 0.301 103 H C 2.069 177.321 175.328 -0.125 0.000 1.082 103 H CA 1.816 57.796 56.048 -0.113 0.000 1.342 103 H CB -0.137 29.543 29.762 -0.136 0.000 1.389 103 H HN 0.340 nan 8.280 nan 0.000 0.511 104 L N -0.631 120.609 121.223 0.028 0.000 2.093 104 L HA -0.157 4.183 4.340 0.001 0.000 0.208 104 L C 2.624 179.540 176.870 0.076 0.000 1.085 104 L CA 1.063 55.849 54.840 -0.090 0.000 0.755 104 L CB -0.340 41.554 42.059 -0.275 0.000 0.904 104 L HN 0.257 nan 8.230 nan 0.000 0.435 105 S N 0.063 115.794 115.700 0.052 0.000 2.368 105 S HA -0.117 4.354 4.470 0.001 0.000 0.225 105 S C 2.050 176.674 174.600 0.039 0.000 1.030 105 S CA 1.202 59.438 58.200 0.059 0.000 0.999 105 S CB -0.512 62.697 63.200 0.015 0.000 0.844 105 S HN 0.605 nan 8.310 nan 0.000 0.459 106 G N 1.792 110.588 108.800 -0.006 0.000 2.440 106 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 106 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 106 G C 1.327 176.227 174.900 -0.001 0.000 1.154 106 G CA 0.733 45.808 45.100 -0.041 0.000 0.767 106 G HN 0.441 nan 8.290 nan 0.000 0.552 107 L N -0.114 121.135 121.223 0.044 0.000 2.046 107 L HA -0.014 4.326 4.340 0.001 0.000 0.208 107 L C 2.816 179.766 176.870 0.135 0.000 1.077 107 L CA 0.626 55.527 54.840 0.101 0.000 0.747 107 L CB -0.364 41.792 42.059 0.161 0.000 0.896 107 L HN 0.187 nan 8.230 nan 0.000 0.432 108 L N 0.120 121.441 121.223 0.163 0.000 2.376 108 L HA -0.164 4.177 4.340 0.001 0.000 0.219 108 L C 3.065 179.975 176.870 0.067 0.000 1.133 108 L CA 0.967 55.888 54.840 0.135 0.000 0.816 108 L CB -0.783 41.365 42.059 0.150 0.000 0.933 108 L HN 0.259 nan 8.230 nan 0.000 0.449 109 K N 0.404 120.832 120.400 0.047 0.000 2.283 109 K HA 0.142 4.462 4.320 0.001 0.000 0.202 109 K C 1.690 178.303 176.600 0.022 0.000 1.048 109 K CA 1.381 57.680 56.287 0.019 0.000 0.948 109 K CB -0.442 32.060 32.500 0.004 0.000 0.742 109 K HN 0.445 nan 8.250 nan 0.000 0.458 110 A N -0.139 122.706 122.820 0.042 0.000 2.551 110 A HA 0.307 4.627 4.320 0.001 0.000 0.252 110 A C 0.021 177.651 177.584 0.077 0.000 1.199 110 A CA -0.339 51.726 52.037 0.047 0.000 0.972 110 A CB 0.433 19.459 19.000 0.044 0.000 1.153 110 A HN 0.382 nan 8.150 nan 0.000 0.559 111 N N -1.269 117.486 118.700 0.093 0.000 2.284 111 N HA 0.465 5.205 4.740 0.001 0.000 0.289 111 N C 0.823 176.391 175.510 0.096 0.000 1.179 111 N CA 0.253 53.375 53.050 0.120 0.000 0.774 111 N CB 1.971 40.555 38.487 0.162 0.000 1.548 111 N HN 0.014 nan 8.380 nan 0.000 0.473 112 A N 0.961 123.836 122.820 0.092 0.000 1.858 112 A HA 0.291 4.612 4.320 0.001 0.000 0.216 112 A C 0.781 178.395 177.584 0.050 0.000 1.190 112 A CA 2.139 54.226 52.037 0.084 0.000 0.617 112 A CB -0.224 18.849 19.000 0.121 0.000 0.827 112 A HN 0.802 nan 8.150 nan 0.000 0.443 113 A N -2.665 120.138 122.820 -0.027 0.000 2.557 113 A HA 0.670 4.990 4.320 0.001 0.000 0.292 113 A C -0.871 176.649 177.584 -0.106 0.000 1.139 113 A CA -0.200 51.724 52.037 -0.188 0.000 0.665 113 A CB 0.320 19.111 19.000 -0.348 0.000 1.285 113 A HN 1.220 nan 8.150 nan 0.000 0.433 114 F N -1.611 118.300 119.950 -0.065 0.000 2.629 114 F HA 0.859 5.386 4.527 0.001 0.000 0.316 114 F C -1.266 174.561 175.800 0.046 0.000 1.081 114 F CA -1.851 56.142 58.000 -0.011 0.000 0.954 114 F CB 1.540 40.553 39.000 0.021 0.000 1.337 114 F HN 0.542 nan 8.300 nan 0.000 0.474 115 L N 3.615 125.108 121.223 0.450 0.000 2.377 115 L HA 0.553 4.893 4.340 0.001 0.000 0.270 115 L C -1.093 175.899 176.870 0.202 0.000 0.991 115 L CA -0.882 54.179 54.840 0.369 0.000 0.851 115 L CB 1.517 43.670 42.059 0.156 0.000 1.218 115 L HN 0.917 nan 8.230 nan 0.000 0.420 116 M N 5.649 125.405 119.600 0.259 0.000 2.105 116 M HA 0.448 4.928 4.480 0.001 0.000 0.350 116 M C -1.238 175.060 176.300 -0.005 0.000 1.308 116 M CA -0.260 55.074 55.300 0.056 0.000 1.108 116 M CB 0.498 33.134 32.600 0.061 0.000 1.622 116 M HN 0.476 nan 8.290 nan 0.000 0.468 117 I N 5.534 126.048 120.570 -0.093 0.000 2.307 117 I HA 0.474 4.645 4.170 0.001 0.000 0.289 117 I C 0.561 176.648 176.117 -0.051 0.000 1.021 117 I CA -0.044 61.196 61.300 -0.100 0.000 1.224 117 I CB 0.058 37.950 38.000 -0.180 0.000 1.376 117 I HN 0.905 nan 8.210 nan 0.000 0.470 118 G N 4.191 112.984 108.800 -0.013 0.000 3.247 118 G HA2 0.726 4.686 3.960 0.001 0.000 0.199 118 G HA3 0.726 4.686 3.960 0.001 0.000 0.199 118 G C 0.002 174.914 174.900 0.020 0.000 1.172 118 G CA 0.014 45.113 45.100 -0.001 0.000 0.844 118 G HN 0.595 nan 8.290 nan 0.000 0.619 119 G N -0.663 108.161 108.800 0.040 0.000 2.945 119 G HA2 0.461 4.422 3.960 0.001 0.000 0.156 119 G HA3 0.461 4.422 3.960 0.001 0.000 0.156 119 G C -0.329 174.617 174.900 0.076 0.000 1.375 119 G CA 0.435 45.559 45.100 0.040 0.000 1.039 119 G HN 0.864 nan 8.290 nan 0.000 0.586 120 D N -2.478 117.974 120.400 0.086 0.000 2.361 120 D HA 0.027 4.667 4.640 0.001 0.000 0.239 120 D C 0.882 177.338 176.300 0.259 0.000 1.200 120 D CA -0.083 54.018 54.000 0.168 0.000 0.915 120 D CB 0.604 41.472 40.800 0.114 0.000 1.170 120 D HN 0.524 nan 8.370 nan 0.000 0.444 121 H N -0.715 118.494 119.070 0.231 0.000 2.543 121 H HA -0.126 4.430 4.556 0.001 0.000 0.286 121 H C 1.867 177.279 175.328 0.140 0.000 1.037 121 H CA 0.712 56.879 56.048 0.199 0.000 1.250 121 H CB 0.351 30.254 29.762 0.235 0.000 1.373 121 H HN 0.541 nan 8.280 nan 0.000 0.580 122 S N 0.227 116.107 115.700 0.300 0.000 2.399 122 S HA -0.160 4.310 4.470 0.001 0.000 0.231 122 S C 1.987 176.624 174.600 0.062 0.000 1.022 122 S CA 0.858 59.163 58.200 0.175 0.000 0.983 122 S CB -0.550 62.786 63.200 0.228 0.000 0.803 122 S HN 0.418 nan 8.310 nan 0.000 0.480 123 L N 1.373 122.648 121.223 0.087 0.000 2.349 123 L HA -0.078 4.263 4.340 0.001 0.000 0.220 123 L C 2.667 179.503 176.870 -0.058 0.000 1.130 123 L CA 1.320 56.140 54.840 -0.033 0.000 0.791 123 L CB -1.171 40.888 42.059 -0.001 0.000 0.918 123 L HN 0.379 nan 8.230 nan 0.000 0.444 124 T N -1.047 113.503 114.554 -0.007 0.000 2.929 124 T HA -0.166 4.184 4.350 0.001 0.000 0.271 124 T C 1.935 176.482 174.700 -0.254 0.000 1.085 124 T CA 1.180 63.233 62.100 -0.079 0.000 1.125 124 T CB -0.090 68.729 68.868 -0.081 0.000 0.874 124 T HN 0.223 nan 8.240 nan 0.000 0.494 125 V N 1.364 121.130 119.914 -0.246 0.000 2.490 125 V HA -0.087 4.033 4.120 0.001 0.000 0.250 125 V C 2.537 178.499 176.094 -0.220 0.000 1.061 125 V CA 1.841 64.000 62.300 -0.236 0.000 1.064 125 V CB -0.861 30.880 31.823 -0.138 0.000 0.670 125 V HN 0.506 nan 8.190 nan 0.000 0.461 126 A N -0.291 122.395 122.820 -0.223 0.000 1.930 126 A HA 0.063 4.383 4.320 0.001 0.000 0.217 126 A C 2.399 179.905 177.584 -0.129 0.000 1.175 126 A CA 1.846 53.762 52.037 -0.202 0.000 0.627 126 A CB -0.843 18.016 19.000 -0.236 0.000 0.815 126 A HN 0.785 nan 8.150 nan 0.000 0.443 127 A N -0.200 122.557 122.820 -0.105 0.000 1.898 127 A HA 0.029 4.350 4.320 0.001 0.000 0.216 127 A C 2.136 179.649 177.584 -0.117 0.000 1.181 127 A CA 1.326 53.390 52.037 0.045 0.000 0.620 127 A CB -0.570 18.550 19.000 0.201 0.000 0.819 127 A HN 0.448 nan 8.150 nan 0.000 0.442 128 L N -1.029 119.993 121.223 -0.334 0.000 2.083 128 L HA -0.201 4.139 4.340 0.001 0.000 0.209 128 L C 2.877 179.651 176.870 -0.160 0.000 1.083 128 L CA 1.452 56.079 54.840 -0.355 0.000 0.752 128 L CB -0.447 41.400 42.059 -0.354 0.000 0.899 128 L HN 0.361 nan 8.230 nan 0.000 0.433 129 R N -0.241 120.186 120.500 -0.121 0.000 2.081 129 R HA -0.126 4.214 4.340 0.001 0.000 0.235 129 R C 2.455 178.739 176.300 -0.026 0.000 1.131 129 R CA 1.353 57.410 56.100 -0.070 0.000 0.960 129 R CB -0.483 29.768 30.300 -0.083 0.000 0.856 129 R HN 0.349 nan 8.270 nan 0.000 0.436 130 A N 0.536 123.360 122.820 0.007 0.000 1.902 130 A HA -0.105 4.216 4.320 0.001 0.000 0.217 130 A C 2.327 179.972 177.584 0.101 0.000 1.181 130 A CA 1.384 53.466 52.037 0.074 0.000 0.623 130 A CB -0.452 18.642 19.000 0.157 0.000 0.818 130 A HN 0.120 nan 8.150 nan 0.000 0.443 131 V N -0.250 119.721 119.914 0.097 0.000 2.379 131 V HA -0.166 3.955 4.120 0.001 0.000 0.245 131 V C 3.014 179.184 176.094 0.126 0.000 1.044 131 V CA 1.718 64.084 62.300 0.110 0.000 1.036 131 V CB -1.187 30.658 31.823 0.036 0.000 0.664 131 V HN 0.590 nan 8.190 nan 0.000 0.453 132 A N 0.201 123.048 122.820 0.044 0.000 1.972 132 A HA -0.187 4.133 4.320 0.001 0.000 0.219 132 A C 2.296 179.901 177.584 0.034 0.000 1.169 132 A CA 2.037 54.100 52.037 0.043 0.000 0.635 132 A CB -0.685 18.315 19.000 0.001 0.000 0.810 132 A HN 0.629 nan 8.150 nan 0.000 0.446 133 E N -1.807 118.402 120.200 0.017 0.000 2.265 133 E HA -0.056 4.295 4.350 0.001 0.000 0.196 133 E C 1.918 178.499 176.600 -0.032 0.000 0.996 133 E CA 2.037 58.434 56.400 -0.005 0.000 0.832 133 E CB -1.105 28.592 29.700 -0.006 0.000 0.756 133 E HN 0.980 nan 8.360 nan 0.000 0.491 134 Q N -1.140 118.630 119.800 -0.049 0.000 2.317 134 Q HA 0.173 4.513 4.340 0.001 0.000 0.220 134 Q C 1.674 177.429 176.000 -0.408 0.000 0.873 134 Q CA 0.710 56.388 55.803 -0.209 0.000 0.936 134 Q CB -0.083 28.507 28.738 -0.247 0.000 1.105 134 Q HN 0.856 nan 8.270 nan 0.000 0.520 135 H N -2.022 117.044 119.070 -0.006 0.000 3.440 135 H HA 0.430 4.987 4.556 0.001 0.000 0.259 135 H C 1.045 176.373 175.328 0.000 0.000 1.120 135 H CA 0.437 56.483 56.048 -0.003 0.000 1.191 135 H CB 1.592 31.353 29.762 -0.002 0.000 1.537 135 H HN 0.639 nan 8.280 nan 0.000 0.547 136 G N 2.010 110.865 108.800 0.091 0.000 2.698 136 G HA2 -0.205 3.756 3.960 0.001 0.000 0.225 136 G HA3 -0.205 3.756 3.960 0.001 0.000 0.225 136 G C -2.646 172.290 174.900 0.060 0.000 1.345 136 G CA -1.125 44.008 45.100 0.057 0.000 0.871 136 G HN -0.007 nan 8.290 nan 0.000 0.540 137 P HA 0.276 nan 4.420 nan 0.000 0.259 137 P C 0.162 177.489 177.300 0.046 0.000 1.163 137 P CA 0.380 63.502 63.100 0.037 0.000 0.760 137 P CB 0.183 31.902 31.700 0.032 0.000 0.762 138 L N 2.337 123.586 121.223 0.044 0.000 2.344 138 L HA 0.672 5.013 4.340 0.001 0.000 0.272 138 L C 0.693 177.602 176.870 0.065 0.000 1.035 138 L CA -1.069 53.802 54.840 0.052 0.000 0.807 138 L CB 1.380 43.471 42.059 0.054 0.000 1.237 138 L HN 0.287 nan 8.230 nan 0.000 0.442 139 A N 2.137 124.997 122.820 0.066 0.000 2.316 139 A HA 0.742 5.062 4.320 0.001 0.000 0.284 139 A C -0.586 177.066 177.584 0.113 0.000 1.115 139 A CA -0.396 51.684 52.037 0.072 0.000 0.812 139 A CB 1.027 20.058 19.000 0.051 0.000 1.064 139 A HN 0.413 nan 8.150 nan 0.000 0.489 140 V N 1.931 121.920 119.914 0.124 0.000 2.760 140 V HA 0.454 4.574 4.120 0.001 0.000 0.309 140 V C -0.758 175.418 176.094 0.137 0.000 1.077 140 V CA -0.497 61.910 62.300 0.178 0.000 0.910 140 V CB 2.010 33.972 31.823 0.231 0.000 1.008 140 V HN 0.653 nan 8.190 nan 0.000 0.424 141 V N 4.008 124.018 119.914 0.161 0.000 2.376 141 V HA 0.418 4.539 4.120 0.001 0.000 0.287 141 V C -0.414 175.787 176.094 0.179 0.000 1.015 141 V CA -0.474 61.900 62.300 0.123 0.000 0.834 141 V CB 1.206 33.089 31.823 0.099 0.000 1.001 141 V HN 0.942 nan 8.190 nan 0.000 0.428 142 H N 6.229 125.279 119.070 -0.033 0.000 2.587 142 H HA 0.583 5.139 4.556 0.001 0.000 0.325 142 H C -1.370 173.918 175.328 -0.067 0.000 1.012 142 H CA -0.943 55.051 56.048 -0.089 0.000 1.213 142 H CB 1.358 30.837 29.762 -0.472 0.000 1.431 142 H HN 0.502 nan 8.280 nan 0.000 0.492 143 L N 5.912 127.119 121.223 -0.026 0.000 2.280 143 L HA 0.360 4.700 4.340 0.001 0.000 0.287 143 L C -0.374 176.365 176.870 -0.218 0.000 1.023 143 L CA -0.302 54.437 54.840 -0.168 0.000 0.819 143 L CB 1.253 43.264 42.059 -0.080 0.000 1.212 143 L HN 0.679 nan 8.230 nan 0.000 0.420 144 D N 1.354 121.537 120.400 -0.362 0.000 2.683 144 D HA 0.308 4.948 4.640 0.001 0.000 0.246 144 D C -0.089 176.054 176.300 -0.260 0.000 1.238 144 D CA -0.310 53.548 54.000 -0.238 0.000 0.759 144 D CB 2.319 42.930 40.800 -0.315 0.000 1.349 144 D HN 0.419 nan 8.370 nan 0.000 0.426 145 A N 1.242 123.901 122.820 -0.269 0.000 2.123 145 A HA 0.126 4.446 4.320 0.001 0.000 0.214 145 A C 0.151 177.353 177.584 -0.637 0.000 1.152 145 A CA 1.002 52.751 52.037 -0.481 0.000 0.728 145 A CB -0.263 18.380 19.000 -0.596 0.000 0.814 145 A HN 0.530 nan 8.150 nan 0.000 0.464 146 H N -2.532 116.518 119.070 -0.034 0.000 2.622 146 H HA 0.473 5.029 4.556 0.001 0.000 0.363 146 H C 0.923 176.266 175.328 0.024 0.000 1.151 146 H CA -0.002 56.046 56.048 0.001 0.000 1.184 146 H CB 1.698 31.473 29.762 0.023 0.000 1.643 146 H HN 0.030 nan 8.280 nan 0.000 0.531 147 S N 0.503 116.293 115.700 0.150 0.000 2.399 147 S HA -0.158 4.312 4.470 0.001 0.000 0.231 147 S C 0.167 174.911 174.600 0.240 0.000 1.022 147 S CA 1.221 59.505 58.200 0.141 0.000 0.983 147 S CB -0.469 62.801 63.200 0.116 0.000 0.803 147 S HN 0.853 nan 8.310 nan 0.000 0.480 148 D N 0.309 120.851 120.400 0.236 0.000 2.751 148 D HA -0.110 4.531 4.640 0.001 0.000 0.233 148 D C 0.329 176.739 176.300 0.184 0.000 1.149 148 D CA 1.366 55.499 54.000 0.222 0.000 0.682 148 D CB -1.779 39.213 40.800 0.321 0.000 1.068 148 D HN 0.635 nan 8.370 nan 0.000 0.429 149 T N -3.525 111.102 114.554 0.122 0.000 3.380 149 T HA 0.196 4.547 4.350 0.001 0.000 0.289 149 T C 0.374 175.005 174.700 -0.114 0.000 1.012 149 T CA -0.780 61.346 62.100 0.045 0.000 0.944 149 T CB 0.412 69.404 68.868 0.207 0.000 1.172 149 T HN -0.051 nan 8.240 nan 0.000 0.502 150 N N 2.967 121.635 118.700 -0.053 0.000 2.483 150 N HA 0.383 5.123 4.740 0.001 0.000 0.269 150 N C -2.856 172.587 175.510 -0.111 0.000 1.209 150 N CA -1.702 51.333 53.050 -0.026 0.000 0.969 150 N CB 0.782 39.356 38.487 0.146 0.000 1.173 150 N HN 0.166 nan 8.380 nan 0.000 0.475 151 P HA 0.117 nan 4.420 nan 0.000 0.271 151 P C -0.638 176.694 177.300 0.054 0.000 1.216 151 P CA -0.055 63.011 63.100 -0.057 0.000 0.776 151 P CB 0.545 32.258 31.700 0.022 0.000 0.881 152 A N 2.876 125.641 122.820 -0.092 0.000 2.240 152 A HA 0.833 5.154 4.320 0.001 0.000 0.292 152 A C -0.431 177.191 177.584 0.062 0.000 1.121 152 A CA 0.023 51.962 52.037 -0.164 0.000 0.851 152 A CB -0.033 18.814 19.000 -0.255 0.000 1.167 152 A HN 0.568 nan 8.150 nan 0.000 0.503 153 F N -4.388 115.613 119.950 0.085 0.000 2.773 153 F HA 0.528 5.055 4.527 0.001 0.000 0.314 153 F C -0.995 174.868 175.800 0.106 0.000 1.160 153 F CA -1.577 56.480 58.000 0.095 0.000 0.920 153 F CB 0.548 39.605 39.000 0.095 0.000 1.323 153 F HN 0.594 nan 8.300 nan 0.000 0.457 154 Y N 2.067 122.566 120.300 0.332 0.000 2.620 154 Y HA 0.410 4.960 4.550 0.001 0.000 0.330 154 Y C 1.177 177.244 175.900 0.278 0.000 1.186 154 Y CA 1.261 59.480 58.100 0.199 0.000 1.467 154 Y CB 0.745 39.285 38.460 0.133 0.000 1.262 154 Y HN 1.315 nan 8.280 nan 0.000 0.550 155 G N 3.279 111.760 108.800 -0.532 0.000 2.148 155 G HA2 -0.173 3.788 3.960 0.001 0.000 0.254 155 G HA3 -0.173 3.788 3.960 0.001 0.000 0.254 155 G C 0.399 175.264 174.900 -0.058 0.000 0.981 155 G CA 0.296 45.183 45.100 -0.356 0.000 0.670 155 G HN 1.809 nan 8.290 nan 0.000 0.528 156 G N -1.016 107.684 108.800 -0.167 0.000 5.374 156 G HA2 0.420 4.380 3.960 0.001 0.000 0.198 156 G HA3 0.420 4.380 3.960 0.001 0.000 0.198 156 G C 0.459 174.989 174.900 -0.616 0.000 0.812 156 G CA 0.839 45.693 45.100 -0.411 0.000 0.614 156 G HN 0.449 nan 8.290 nan 0.000 0.357 157 R N -0.338 119.918 120.500 -0.406 0.000 2.148 157 R HA 0.008 4.349 4.340 0.001 0.000 0.227 157 R C 0.043 175.947 176.300 -0.659 0.000 1.103 157 R CA 1.004 56.776 56.100 -0.546 0.000 0.983 157 R CB 0.063 29.977 30.300 -0.644 0.000 0.874 157 R HN 0.392 nan 8.270 nan 0.000 0.451 158 Y N 0.295 120.508 120.300 -0.146 0.000 2.557 158 Y HA 0.183 4.733 4.550 0.001 0.000 0.352 158 Y C -0.649 175.206 175.900 -0.074 0.000 0.918 158 Y CA -1.126 56.910 58.100 -0.107 0.000 1.232 158 Y CB -0.145 38.265 38.460 -0.083 0.000 1.235 158 Y HN 0.175 nan 8.280 nan 0.000 0.596 159 H N -3.429 115.653 119.070 0.020 0.000 2.615 159 H HA 0.114 4.671 4.556 0.000 0.000 0.363 159 H C 1.255 176.717 175.328 0.224 0.000 1.148 159 H CA -0.248 55.846 56.048 0.077 0.000 1.401 159 H CB 0.347 30.133 29.762 0.040 0.000 1.461 159 H HN 0.583 nan 8.280 nan 0.000 0.588 160 H N 0.238 119.432 119.070 0.207 0.000 2.568 160 H HA -0.008 4.548 4.556 0.001 0.000 0.285 160 H C 1.077 176.507 175.328 0.171 0.000 1.048 160 H CA -0.015 56.136 56.048 0.171 0.000 1.197 160 H CB -0.161 29.712 29.762 0.184 0.000 1.343 160 H HN 0.818 nan 8.280 nan 0.000 0.614 161 G N 0.690 109.702 108.800 0.352 0.000 3.126 161 G HA2 -0.072 3.888 3.960 0.001 0.000 0.224 161 G HA3 -0.072 3.888 3.960 0.001 0.000 0.224 161 G C 1.330 176.221 174.900 -0.014 0.000 1.142 161 G CA 0.387 45.603 45.100 0.194 0.000 0.759 161 G HN 0.542 nan 8.290 nan 0.000 0.550 162 T N -2.103 112.313 114.554 -0.230 0.000 3.001 162 T HA 0.221 4.571 4.350 0.001 0.000 0.251 162 T C 0.160 174.723 174.700 -0.228 0.000 1.040 162 T CA 0.238 62.127 62.100 -0.351 0.000 0.985 162 T CB 0.284 68.801 68.868 -0.585 0.000 1.011 162 T HN 0.080 nan 8.240 nan 0.000 0.509 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 0.882 177.911 177.300 -0.451 0.000 1.167 163 P CA 1.473 64.389 63.100 -0.307 0.000 0.914 163 P CB -0.366 30.997 31.700 -0.561 0.000 0.793 164 F N -0.885 118.968 119.950 -0.162 0.000 2.661 164 F HA 0.090 4.617 4.527 0.001 0.000 0.298 164 F C 2.849 178.615 175.800 -0.057 0.000 1.137 164 F CA 0.351 58.281 58.000 -0.116 0.000 1.454 164 F CB -0.750 38.166 39.000 -0.139 0.000 1.103 164 F HN -0.162 nan 8.300 nan 0.000 0.577 165 R N -0.188 120.289 120.500 -0.039 0.000 2.062 165 R HA -0.096 4.245 4.340 0.001 0.000 0.229 165 R C 2.233 178.455 176.300 -0.130 0.000 1.128 165 R CA 1.517 57.523 56.100 -0.156 0.000 0.960 165 R CB -0.598 29.430 30.300 -0.453 0.000 0.855 165 R HN 0.176 nan 8.270 nan 0.000 0.432 166 H N -0.833 118.190 119.070 -0.079 0.000 2.353 166 H HA -0.000 4.556 4.556 0.001 0.000 0.300 166 H C 1.908 177.203 175.328 -0.056 0.000 1.090 166 H CA 1.551 57.559 56.048 -0.067 0.000 1.327 166 H CB -0.672 29.052 29.762 -0.063 0.000 1.383 166 H HN 0.494 nan 8.280 nan 0.000 0.508 167 G N 0.863 109.683 108.800 0.033 0.000 2.469 167 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 167 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 167 G C 1.926 176.835 174.900 0.015 0.000 1.150 167 G CA 1.000 46.092 45.100 -0.012 0.000 0.763 167 G HN 0.329 nan 8.290 nan 0.000 0.561 168 I N 0.616 121.202 120.570 0.026 0.000 2.277 168 I HA -0.059 4.112 4.170 0.001 0.000 0.243 168 I C 2.264 178.355 176.117 -0.042 0.000 1.094 168 I CA 0.972 62.247 61.300 -0.042 0.000 1.393 168 I CB -0.217 37.699 38.000 -0.140 0.000 1.078 168 I HN 0.006 nan 8.210 nan 0.000 0.417 169 D N 1.043 121.453 120.400 0.017 0.000 2.149 169 D HA -0.196 4.445 4.640 0.001 0.000 0.198 169 D C 1.785 178.113 176.300 0.046 0.000 0.990 169 D CA 1.317 55.347 54.000 0.050 0.000 0.839 169 D CB -0.227 40.622 40.800 0.080 0.000 0.948 169 D HN 0.403 nan 8.370 nan 0.000 0.460 170 E N 0.191 120.418 120.200 0.045 0.000 2.502 170 E HA -0.009 4.341 4.350 0.001 0.000 0.194 170 E C 0.075 176.686 176.600 0.017 0.000 1.062 170 E CA -0.044 56.375 56.400 0.031 0.000 0.867 170 E CB 0.242 29.958 29.700 0.026 0.000 0.888 170 E HN 0.012 nan 8.360 nan 0.000 0.510 171 K N -0.537 119.872 120.400 0.015 0.000 3.160 171 K HA -0.219 4.101 4.320 0.001 0.000 0.280 171 K C 0.657 177.263 176.600 0.009 0.000 1.154 171 K CA 0.542 56.837 56.287 0.013 0.000 0.822 171 K CB -2.067 30.445 32.500 0.018 0.000 1.239 171 K HN 0.311 nan 8.250 nan 0.000 0.489 172 L N -0.532 120.692 121.223 0.001 0.000 2.341 172 L HA 0.173 4.513 4.340 0.001 0.000 0.214 172 L C 1.220 178.091 176.870 0.002 0.000 1.115 172 L CA 0.675 55.509 54.840 -0.009 0.000 0.820 172 L CB 0.053 42.089 42.059 -0.039 0.000 0.944 172 L HN 0.123 nan 8.230 nan 0.000 0.452 173 I N -0.707 119.872 120.570 0.014 0.000 2.603 173 I HA 0.199 4.370 4.170 0.001 0.000 0.300 173 I C -0.763 175.374 176.117 0.034 0.000 1.017 173 I CA -0.681 60.642 61.300 0.038 0.000 1.098 173 I CB 2.218 40.260 38.000 0.071 0.000 1.279 173 I HN -0.193 nan 8.210 nan 0.000 0.437 174 D N 7.716 128.141 120.400 0.043 0.000 2.467 174 D HA 0.228 4.868 4.640 0.001 0.000 0.220 174 D C -1.491 174.834 176.300 0.041 0.000 1.103 174 D CA -2.472 51.551 54.000 0.038 0.000 0.886 174 D CB 1.281 42.104 40.800 0.037 0.000 1.025 174 D HN 0.177 nan 8.370 nan 0.000 0.514 175 P HA -0.243 nan 4.420 nan 0.000 0.217 175 P C 1.063 178.387 177.300 0.040 0.000 1.151 175 P CA 1.124 64.247 63.100 0.038 0.000 0.849 175 P CB 0.182 31.904 31.700 0.037 0.000 0.787 176 A N -0.169 122.673 122.820 0.037 0.000 2.178 176 A HA 0.138 4.459 4.320 0.001 0.000 0.218 176 A C 2.001 179.603 177.584 0.029 0.000 1.157 176 A CA 1.438 53.493 52.037 0.029 0.000 0.689 176 A CB -0.915 18.100 19.000 0.025 0.000 0.787 176 A HN 0.295 nan 8.150 nan 0.000 0.465 177 A N -1.226 121.616 122.820 0.036 0.000 2.676 177 A HA 0.634 4.954 4.320 0.001 0.000 0.297 177 A C 0.149 177.762 177.584 0.049 0.000 1.132 177 A CA -0.251 51.809 52.037 0.038 0.000 0.972 177 A CB -0.234 18.789 19.000 0.038 0.000 1.197 177 A HN 0.470 nan 8.150 nan 0.000 0.524 178 M N 1.053 120.681 119.600 0.047 0.000 2.311 178 M HA 0.631 5.111 4.480 0.001 0.000 0.325 178 M C -2.063 174.259 176.300 0.037 0.000 1.061 178 M CA -0.517 54.815 55.300 0.053 0.000 0.957 178 M CB 1.897 34.534 32.600 0.061 0.000 1.646 178 M HN -0.032 nan 8.290 nan 0.000 0.434 179 V N 5.050 124.985 119.914 0.035 0.000 2.577 179 V HA 0.404 4.524 4.120 0.001 0.000 0.303 179 V C -1.033 175.062 176.094 0.000 0.000 1.042 179 V CA -0.684 61.627 62.300 0.019 0.000 0.872 179 V CB 1.870 33.708 31.823 0.025 0.000 0.998 179 V HN 0.879 nan 8.190 nan 0.000 0.423 180 Q N 4.481 124.261 119.800 -0.033 0.000 2.331 180 Q HA 0.840 5.180 4.340 0.001 0.000 0.267 180 Q C -1.483 174.441 176.000 -0.125 0.000 1.006 180 Q CA -0.756 54.979 55.803 -0.113 0.000 0.818 180 Q CB 2.485 31.136 28.738 -0.145 0.000 1.276 180 Q HN 0.577 nan 8.270 nan 0.000 0.450 181 I N 1.644 122.115 120.570 -0.165 0.000 2.493 181 I HA 0.621 4.792 4.170 0.001 0.000 0.298 181 I C 0.967 176.943 176.117 -0.235 0.000 0.998 181 I CA -0.073 61.136 61.300 -0.151 0.000 1.137 181 I CB 1.997 39.922 38.000 -0.125 0.000 1.310 181 I HN 0.966 nan 8.210 nan 0.000 0.445 182 G N 4.762 113.439 108.800 -0.205 0.000 2.201 182 G HA2 -0.161 3.799 3.960 0.001 0.000 0.212 182 G HA3 -0.161 3.799 3.960 0.001 0.000 0.212 182 G C 0.274 175.059 174.900 -0.191 0.000 0.994 182 G CA -0.732 44.229 45.100 -0.231 0.000 0.644 182 G HN 0.416 nan 8.290 nan 0.000 0.508 183 I N 2.123 122.593 120.570 -0.167 0.000 2.826 183 I HA 0.270 4.440 4.170 0.001 0.000 0.295 183 I C 1.109 177.147 176.117 -0.131 0.000 1.213 183 I CA 1.102 62.312 61.300 -0.150 0.000 1.436 183 I CB -0.529 37.414 38.000 -0.095 0.000 1.348 183 I HN 0.731 nan 8.210 nan 0.000 0.570 184 R N 3.426 123.828 120.500 -0.164 0.000 2.756 184 R HA 0.707 5.047 4.340 0.001 0.000 0.273 184 R C 0.181 176.372 176.300 -0.181 0.000 1.030 184 R CA -0.319 55.691 56.100 -0.151 0.000 0.887 184 R CB 0.667 30.885 30.300 -0.135 0.000 1.274 184 R HN 0.729 nan 8.270 nan 0.000 0.461 185 G N 0.003 108.666 108.800 -0.229 0.000 2.596 185 G HA2 -0.175 3.785 3.960 0.001 0.000 0.258 185 G HA3 -0.175 3.785 3.960 0.001 0.000 0.258 185 G C -1.002 173.526 174.900 -0.620 0.000 1.207 185 G CA 0.155 45.044 45.100 -0.352 0.000 0.954 185 G HN 0.853 nan 8.290 nan 0.000 0.551 186 H N 1.124 120.210 119.070 0.026 0.000 2.771 186 H HA 0.474 5.030 4.556 0.001 0.000 0.361 186 H C -0.161 175.197 175.328 0.050 0.000 1.108 186 H CA -0.529 55.537 56.048 0.030 0.000 1.201 186 H CB 1.125 30.898 29.762 0.018 0.000 1.681 186 H HN 0.556 nan 8.280 nan 0.000 0.534 187 N N 2.971 121.756 118.700 0.141 0.000 2.515 187 N HA 0.095 4.835 4.740 0.001 0.000 0.279 187 N C -1.216 174.355 175.510 0.101 0.000 1.164 187 N CA -1.437 51.678 53.050 0.108 0.000 0.982 187 N CB 1.569 40.104 38.487 0.079 0.000 1.170 187 N HN 0.435 nan 8.380 nan 0.000 0.474 188 P HA -0.050 nan 4.420 nan 0.000 0.221 188 P C -0.267 177.060 177.300 0.045 0.000 1.150 188 P CA 1.531 64.664 63.100 0.054 0.000 0.800 188 P CB 0.266 31.995 31.700 0.049 0.000 0.787 189 K N 0.211 120.642 120.400 0.053 0.000 2.477 189 K HA 0.459 4.779 4.320 0.001 0.000 0.255 189 K C -2.527 174.104 176.600 0.052 0.000 0.952 189 K CA -1.550 54.764 56.287 0.045 0.000 0.826 189 K CB 0.379 32.903 32.500 0.041 0.000 1.331 189 K HN -0.205 nan 8.250 nan 0.000 0.437 190 P HA -0.067 nan 4.420 nan 0.000 0.225 190 P C 0.543 177.870 177.300 0.045 0.000 1.148 190 P CA 1.970 65.096 63.100 0.044 0.000 0.779 190 P CB -0.029 31.692 31.700 0.036 0.000 0.780 191 D N -0.985 119.444 120.400 0.049 0.000 2.462 191 D HA 0.203 4.843 4.640 0.001 0.000 0.221 191 D C 1.627 177.970 176.300 0.072 0.000 1.173 191 D CA -0.113 53.920 54.000 0.054 0.000 0.831 191 D CB -0.511 40.319 40.800 0.050 0.000 1.001 191 D HN -0.045 nan 8.370 nan 0.000 0.499 192 S N 0.031 115.775 115.700 0.073 0.000 2.419 192 S HA -0.052 4.419 4.470 0.001 0.000 0.235 192 S C 1.871 176.540 174.600 0.115 0.000 1.019 192 S CA 0.605 58.858 58.200 0.088 0.000 0.982 192 S CB -0.104 63.144 63.200 0.080 0.000 0.789 192 S HN 0.640 nan 8.310 nan 0.000 0.490 193 L N 0.640 121.924 121.223 0.101 0.000 2.567 193 L HA 0.078 4.418 4.340 0.001 0.000 0.225 193 L C 1.424 178.365 176.870 0.119 0.000 1.119 193 L CA 0.190 55.097 54.840 0.111 0.000 0.871 193 L CB -0.323 41.779 42.059 0.072 0.000 1.036 193 L HN 0.095 nan 8.230 nan 0.000 0.459 194 D N -0.069 120.398 120.400 0.112 0.000 2.149 194 D HA -0.260 4.381 4.640 0.001 0.000 0.198 194 D C 1.756 178.126 176.300 0.116 0.000 0.990 194 D CA 1.325 55.379 54.000 0.090 0.000 0.839 194 D CB -0.112 40.735 40.800 0.078 0.000 0.948 194 D HN 0.305 nan 8.370 nan 0.000 0.460 195 Y N 1.411 121.754 120.300 0.071 0.000 2.049 195 Y HA -0.259 4.291 4.550 0.001 0.000 0.277 195 Y C 2.293 178.308 175.900 0.193 0.000 1.143 195 Y CA 2.226 60.402 58.100 0.127 0.000 1.115 195 Y CB -0.610 37.926 38.460 0.127 0.000 0.975 195 Y HN -0.040 nan 8.280 nan 0.000 0.487 196 A N 0.726 123.670 122.820 0.206 0.000 1.883 196 A HA -0.226 4.094 4.320 0.001 0.000 0.217 196 A C 2.305 179.900 177.584 0.019 0.000 1.186 196 A CA 2.096 54.187 52.037 0.091 0.000 0.624 196 A CB -0.741 18.366 19.000 0.178 0.000 0.822 196 A HN 0.598 nan 8.150 nan 0.000 0.444 197 R N -1.104 119.413 120.500 0.028 0.000 2.092 197 R HA -0.076 4.264 4.340 0.001 0.000 0.231 197 R C 2.361 178.638 176.300 -0.039 0.000 1.119 197 R CA 0.986 57.088 56.100 0.004 0.000 0.970 197 R CB -0.583 29.726 30.300 0.014 0.000 0.864 197 R HN 0.542 nan 8.270 nan 0.000 0.440 198 G N -0.372 108.377 108.800 -0.085 0.000 2.448 198 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 198 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 198 G C 0.780 175.522 174.900 -0.264 0.000 1.127 198 G CA 0.770 45.767 45.100 -0.172 0.000 0.766 198 G HN 0.409 nan 8.290 nan 0.000 0.552 199 H N -0.729 118.222 119.070 -0.199 0.000 2.539 199 H HA 0.337 4.893 4.556 0.001 0.000 0.267 199 H C 1.993 177.260 175.328 -0.101 0.000 0.982 199 H CA 0.533 56.469 56.048 -0.186 0.000 1.146 199 H CB 0.484 30.064 29.762 -0.303 0.000 1.382 199 H HN 0.411 nan 8.280 nan 0.000 0.577 200 G N 0.177 108.982 108.800 0.008 0.000 2.141 200 G HA2 -0.266 3.694 3.960 0.001 0.000 0.231 200 G HA3 -0.266 3.694 3.960 0.001 0.000 0.231 200 G C -0.023 174.891 174.900 0.022 0.000 0.984 200 G CA 0.152 45.259 45.100 0.011 0.000 0.660 200 G HN 0.204 nan 8.290 nan 0.000 0.525 201 V N 0.989 120.920 119.914 0.028 0.000 2.572 201 V HA 0.447 4.567 4.120 0.001 0.000 0.291 201 V C 1.088 177.195 176.094 0.022 0.000 1.039 201 V CA -0.151 62.167 62.300 0.030 0.000 1.055 201 V CB 1.272 33.119 31.823 0.040 0.000 0.969 201 V HN 0.472 nan 8.190 nan 0.000 0.482 202 R N 4.715 125.226 120.500 0.019 0.000 2.210 202 R HA 0.388 4.728 4.340 0.001 0.000 0.338 202 R C -1.045 175.261 176.300 0.010 0.000 1.062 202 R CA -0.035 56.073 56.100 0.014 0.000 0.902 202 R CB 0.581 30.890 30.300 0.015 0.000 1.050 202 R HN 0.510 nan 8.270 nan 0.000 0.461 203 V N 6.051 125.970 119.914 0.008 0.000 2.370 203 V HA 0.320 4.441 4.120 0.001 0.000 0.279 203 V C -0.432 175.663 176.094 0.000 0.000 1.029 203 V CA -0.737 61.563 62.300 -0.001 0.000 0.870 203 V CB 1.696 33.522 31.823 0.006 0.000 0.984 203 V HN 0.496 nan 8.190 nan 0.000 0.451 204 V N 5.016 124.927 119.914 -0.005 0.000 2.293 204 V HA 0.302 4.422 4.120 0.001 0.000 0.275 204 V C 0.679 176.775 176.094 0.005 0.000 1.021 204 V CA -0.510 61.801 62.300 0.018 0.000 0.815 204 V CB 1.578 33.432 31.823 0.051 0.000 1.025 204 V HN 1.032 nan 8.190 nan 0.000 0.448 205 T N 2.217 116.775 114.554 0.006 0.000 2.802 205 T HA 0.388 4.738 4.350 0.001 0.000 0.305 205 T C 1.554 176.267 174.700 0.023 0.000 1.053 205 T CA 0.218 62.311 62.100 -0.012 0.000 1.058 205 T CB 1.447 70.306 68.868 -0.015 0.000 0.988 205 T HN 0.706 nan 8.240 nan 0.000 0.539 206 A N 1.144 123.957 122.820 -0.012 0.000 1.978 206 A HA -0.109 4.212 4.320 0.001 0.000 0.220 206 A C 2.044 179.687 177.584 0.099 0.000 1.170 206 A CA 1.787 53.841 52.037 0.028 0.000 0.636 206 A CB -0.975 18.006 19.000 -0.032 0.000 0.810 206 A HN 0.915 nan 8.150 nan 0.000 0.448 207 D N -0.683 119.743 120.400 0.043 0.000 2.084 207 D HA -0.162 4.478 4.640 0.001 0.000 0.194 207 D C 1.920 178.245 176.300 0.041 0.000 0.990 207 D CA 1.583 55.604 54.000 0.035 0.000 0.826 207 D CB -0.430 40.374 40.800 0.007 0.000 0.971 207 D HN 0.734 nan 8.370 nan 0.000 0.453 208 E N -0.482 119.743 120.200 0.042 0.000 2.153 208 E HA -0.185 4.166 4.350 0.001 0.000 0.194 208 E C 2.004 178.625 176.600 0.035 0.000 0.988 208 E CA 0.414 56.830 56.400 0.027 0.000 0.811 208 E CB -0.216 29.500 29.700 0.026 0.000 0.746 208 E HN 0.203 nan 8.360 nan 0.000 0.466 209 F N 0.855 120.781 119.950 -0.039 0.000 2.161 209 F HA -0.061 4.467 4.527 0.001 0.000 0.300 209 F C 1.930 177.708 175.800 -0.036 0.000 1.089 209 F CA 1.906 59.882 58.000 -0.040 0.000 1.282 209 F CB -0.605 38.365 39.000 -0.050 0.000 1.010 209 F HN 0.052 nan 8.300 nan 0.000 0.485 210 G N -0.578 108.185 108.800 -0.061 0.000 2.408 210 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 210 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 210 G C 1.538 176.331 174.900 -0.179 0.000 1.150 210 G CA 1.086 46.106 45.100 -0.133 0.000 0.776 210 G HN 0.517 nan 8.290 nan 0.000 0.542 211 E N 0.863 120.987 120.200 -0.126 0.000 2.046 211 E HA 0.148 4.498 4.350 0.001 0.000 0.190 211 E C 2.407 178.920 176.600 -0.146 0.000 0.982 211 E CA 0.893 57.229 56.400 -0.106 0.000 0.800 211 E CB -0.528 29.135 29.700 -0.061 0.000 0.756 211 E HN 0.407 nan 8.360 nan 0.000 0.449 212 L N -0.770 120.346 121.223 -0.178 0.000 2.093 212 L HA 0.249 4.589 4.340 0.001 0.000 0.208 212 L C 1.735 178.446 176.870 -0.266 0.000 1.085 212 L CA 0.768 55.498 54.840 -0.182 0.000 0.755 212 L CB -0.673 41.301 42.059 -0.141 0.000 0.904 212 L HN 0.716 nan 8.230 nan 0.000 0.435 213 G N -1.289 107.222 108.800 -0.482 0.000 2.795 213 G HA2 -0.227 3.733 3.960 0.001 0.000 0.664 213 G HA3 -0.227 3.733 3.960 0.001 0.000 0.664 213 G C 0.322 174.901 174.900 -0.536 0.000 1.381 213 G CA -0.446 44.344 45.100 -0.518 0.000 0.853 213 G HN -0.152 nan 8.290 nan 0.000 0.545 214 V N 1.463 121.184 119.914 -0.321 0.000 2.261 214 V HA -0.024 4.096 4.120 0.001 0.000 0.246 214 V C 3.230 179.309 176.094 -0.026 0.000 1.047 214 V CA 3.439 65.707 62.300 -0.055 0.000 1.015 214 V CB -1.292 30.555 31.823 0.040 0.000 0.642 214 V HN 1.592 nan 8.190 nan 0.000 0.446 215 G N -0.016 108.753 108.800 -0.053 0.000 2.446 215 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 215 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 215 G C 1.648 176.527 174.900 -0.035 0.000 1.168 215 G CA 1.004 46.085 45.100 -0.032 0.000 0.771 215 G HN 0.593 nan 8.290 nan 0.000 0.551 216 G N 0.140 108.899 108.800 -0.068 0.000 2.440 216 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 216 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 216 G C 1.851 176.733 174.900 -0.029 0.000 1.154 216 G CA 1.785 46.850 45.100 -0.058 0.000 0.767 216 G HN 0.398 nan 8.290 nan 0.000 0.552 217 T N 1.537 116.079 114.554 -0.021 0.000 2.821 217 T HA 0.095 4.445 4.350 0.001 0.000 0.267 217 T C 2.802 177.538 174.700 0.060 0.000 1.046 217 T CA 1.308 63.443 62.100 0.058 0.000 1.139 217 T CB -0.292 68.698 68.868 0.203 0.000 0.871 217 T HN 0.373 nan 8.240 nan 0.000 0.454 218 A N 2.108 124.958 122.820 0.049 0.000 1.902 218 A HA -0.161 4.159 4.320 0.001 0.000 0.217 218 A C 2.121 179.718 177.584 0.023 0.000 1.181 218 A CA 1.652 53.713 52.037 0.040 0.000 0.623 218 A CB -0.592 18.427 19.000 0.031 0.000 0.818 218 A HN 0.340 nan 8.150 nan 0.000 0.443 219 D N -0.410 119.997 120.400 0.011 0.000 2.117 219 D HA -0.128 4.513 4.640 0.001 0.000 0.197 219 D C 1.855 178.160 176.300 0.009 0.000 0.987 219 D CA 1.298 55.301 54.000 0.005 0.000 0.829 219 D CB -0.419 40.379 40.800 -0.003 0.000 0.961 219 D HN 0.351 nan 8.370 nan 0.000 0.460 220 L N 1.047 122.277 121.223 0.013 0.000 2.046 220 L HA -0.112 4.228 4.340 0.001 0.000 0.208 220 L C 2.115 178.998 176.870 0.021 0.000 1.077 220 L CA 1.306 56.155 54.840 0.016 0.000 0.747 220 L CB -0.524 41.547 42.059 0.020 0.000 0.896 220 L HN -0.015 nan 8.230 nan 0.000 0.432 221 I N -0.898 119.689 120.570 0.028 0.000 2.142 221 I HA -0.296 3.875 4.170 0.001 0.000 0.240 221 I C 2.667 178.797 176.117 0.023 0.000 1.078 221 I CA 1.233 62.551 61.300 0.030 0.000 1.343 221 I CB -0.369 37.653 38.000 0.037 0.000 1.046 221 I HN 0.219 nan 8.210 nan 0.000 0.405 222 R N 0.651 121.162 120.500 0.018 0.000 2.103 222 R HA -0.220 4.121 4.340 0.001 0.000 0.242 222 R C 2.576 178.881 176.300 0.009 0.000 1.142 222 R CA 2.115 58.221 56.100 0.011 0.000 0.960 222 R CB -0.638 29.665 30.300 0.006 0.000 0.858 222 R HN 0.516 nan 8.270 nan 0.000 0.439 223 E N 1.044 121.249 120.200 0.010 0.000 2.072 223 E HA -0.181 4.169 4.350 0.001 0.000 0.191 223 E C 2.065 178.672 176.600 0.011 0.000 0.985 223 E CA 1.813 58.218 56.400 0.008 0.000 0.801 223 E CB -0.667 29.037 29.700 0.007 0.000 0.750 223 E HN 0.577 nan 8.360 nan 0.000 0.452 224 K N 0.205 120.614 120.400 0.015 0.000 2.296 224 K HA 0.330 4.650 4.320 0.001 0.000 0.200 224 K C 2.349 178.963 176.600 0.022 0.000 1.048 224 K CA 1.087 57.385 56.287 0.019 0.000 0.966 224 K CB -0.373 32.139 32.500 0.021 0.000 0.754 224 K HN 0.332 nan 8.250 nan 0.000 0.466 225 V N -0.685 119.243 119.914 0.022 0.000 2.685 225 V HA 0.258 4.378 4.120 0.001 0.000 0.244 225 V C 1.936 178.041 176.094 0.017 0.000 1.054 225 V CA 0.747 63.062 62.300 0.024 0.000 1.076 225 V CB -0.388 31.452 31.823 0.028 0.000 0.725 225 V HN 0.901 nan 8.190 nan 0.000 0.467 226 G N 0.692 109.499 108.800 0.011 0.000 2.583 226 G HA2 -0.314 3.646 3.960 0.001 0.000 0.292 226 G HA3 -0.314 3.646 3.960 0.001 0.000 0.292 226 G C 0.342 175.243 174.900 0.002 0.000 1.203 226 G CA 0.563 45.667 45.100 0.006 0.000 0.987 226 G HN 0.351 nan 8.290 nan 0.000 0.554 227 Q N 1.158 120.960 119.800 0.003 0.000 2.179 227 Q HA 0.419 4.759 4.340 0.001 0.000 0.213 227 Q C 1.590 177.592 176.000 0.004 0.000 0.833 227 Q CA 0.917 56.720 55.803 -0.001 0.000 0.990 227 Q CB 0.297 29.034 28.738 -0.001 0.000 1.132 227 Q HN 1.018 nan 8.270 nan 0.000 0.493 228 R N 2.872 123.378 120.500 0.009 0.000 2.694 228 R HA 0.259 4.600 4.340 0.001 0.000 0.268 228 R C -2.335 173.967 176.300 0.003 0.000 1.061 228 R CA -1.118 54.991 56.100 0.014 0.000 1.133 228 R CB -1.664 28.648 30.300 0.022 0.000 1.020 228 R HN 0.029 nan 8.270 nan 0.000 0.475 229 P HA 0.173 nan 4.420 nan 0.000 0.267 229 P C -0.770 176.506 177.300 -0.040 0.000 1.209 229 P CA 0.029 63.092 63.100 -0.062 0.000 0.763 229 P CB 1.095 32.731 31.700 -0.106 0.000 0.816 230 V N 5.567 125.457 119.914 -0.041 0.000 2.628 230 V HA 0.416 4.536 4.120 0.001 0.000 0.306 230 V C -1.393 174.717 176.094 0.026 0.000 1.045 230 V CA -1.036 61.275 62.300 0.019 0.000 0.905 230 V CB 1.725 33.567 31.823 0.032 0.000 0.997 230 V HN 0.444 nan 8.190 nan 0.000 0.436 231 Y N 4.867 125.158 120.300 -0.015 0.000 2.331 231 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 231 Y C -0.377 175.594 175.900 0.118 0.000 0.992 231 Y CA -0.517 57.582 58.100 -0.001 0.000 1.121 231 Y CB 1.832 40.304 38.460 0.020 0.000 1.184 231 Y HN 0.439 nan 8.280 nan 0.000 0.469 232 V N 5.732 125.528 119.914 -0.197 0.000 2.311 232 V HA 0.295 4.415 4.120 0.001 0.000 0.275 232 V C -0.217 175.909 176.094 0.052 0.000 1.022 232 V CA -0.535 61.800 62.300 0.057 0.000 0.830 232 V CB 0.933 32.866 31.823 0.183 0.000 1.012 232 V HN 0.780 nan 8.190 nan 0.000 0.452 233 S N 4.635 120.520 115.700 0.308 0.000 2.433 233 S HA 0.672 5.142 4.470 0.001 0.000 0.310 233 S C -0.623 174.243 174.600 0.443 0.000 1.097 233 S CA -0.430 58.062 58.200 0.488 0.000 1.103 233 S CB 1.136 64.853 63.200 0.862 0.000 0.992 233 S HN 0.467 nan 8.310 nan 0.000 0.469 234 V N 5.429 125.509 119.914 0.277 0.000 2.378 234 V HA 0.387 4.507 4.120 0.001 0.000 0.288 234 V C -0.210 175.915 176.094 0.052 0.000 1.016 234 V CA -0.953 61.444 62.300 0.161 0.000 0.840 234 V CB 1.659 33.520 31.823 0.063 0.000 0.994 234 V HN 0.834 nan 8.190 nan 0.000 0.431 235 D N 3.507 123.945 120.400 0.064 0.000 2.280 235 D HA 0.186 4.826 4.640 0.001 0.000 0.243 235 D C 0.860 177.163 176.300 0.004 0.000 1.129 235 D CA -0.384 53.586 54.000 -0.050 0.000 0.848 235 D CB 1.796 42.679 40.800 0.138 0.000 1.107 235 D HN 0.410 nan 8.370 nan 0.000 0.471 236 I N 3.608 124.179 120.570 0.001 0.000 2.423 236 I HA -0.260 3.911 4.170 0.001 0.000 0.254 236 I C 1.404 177.542 176.117 0.035 0.000 1.151 236 I CA 1.347 62.661 61.300 0.024 0.000 1.421 236 I CB -0.190 37.836 38.000 0.042 0.000 1.079 236 I HN 0.449 nan 8.210 nan 0.000 0.431 237 D N -0.727 119.706 120.400 0.055 0.000 2.371 237 D HA -0.115 4.525 4.640 0.001 0.000 0.234 237 D C 1.973 178.270 176.300 -0.005 0.000 1.049 237 D CA 0.570 54.606 54.000 0.059 0.000 0.907 237 D CB -0.828 40.051 40.800 0.132 0.000 0.891 237 D HN 0.266 nan 8.370 nan 0.000 0.531 238 V N 0.297 120.190 119.914 -0.036 0.000 2.548 238 V HA -0.062 4.059 4.120 0.001 0.000 0.249 238 V C 1.101 177.130 176.094 -0.109 0.000 1.055 238 V CA 1.202 63.436 62.300 -0.109 0.000 1.065 238 V CB 0.040 31.782 31.823 -0.134 0.000 0.681 238 V HN 0.312 nan 8.190 nan 0.000 0.462 239 V N -0.587 119.292 119.914 -0.059 0.000 2.834 239 V HA 0.362 4.482 4.120 0.001 0.000 0.301 239 V C 0.397 176.532 176.094 0.068 0.000 1.066 239 V CA -0.939 61.339 62.300 -0.037 0.000 1.052 239 V CB 1.030 32.837 31.823 -0.026 0.000 1.021 239 V HN 0.406 nan 8.190 nan 0.000 0.480 240 D N 3.424 123.919 120.400 0.157 0.000 2.472 240 D HA 0.083 4.723 4.640 0.001 0.000 0.237 240 D C -1.655 174.764 176.300 0.198 0.000 1.141 240 D CA -0.877 53.243 54.000 0.199 0.000 0.875 240 D CB 1.784 42.761 40.800 0.294 0.000 1.192 240 D HN 0.432 nan 8.370 nan 0.000 0.450 241 P HA -0.158 nan 4.420 nan 0.000 0.218 241 P C 0.793 178.108 177.300 0.025 0.000 1.146 241 P CA 1.556 64.696 63.100 0.067 0.000 0.820 241 P CB 0.125 31.853 31.700 0.047 0.000 0.778 242 A N -1.568 121.229 122.820 -0.039 0.000 1.933 242 A HA -0.168 4.152 4.320 0.001 0.000 0.218 242 A C 1.740 179.116 177.584 -0.346 0.000 1.175 242 A CA 1.491 53.381 52.037 -0.245 0.000 0.628 242 A CB -1.606 17.134 19.000 -0.432 0.000 0.814 242 A HN 0.150 nan 8.150 nan 0.000 0.444 243 F N -0.915 119.042 119.950 0.012 0.000 2.473 243 F HA 0.385 4.912 4.527 0.000 0.000 0.294 243 F C 1.425 177.236 175.800 0.017 0.000 1.103 243 F CA 0.779 58.786 58.000 0.011 0.000 1.442 243 F CB 0.220 39.221 39.000 0.003 0.000 1.097 243 F HN 0.184 nan 8.300 nan 0.000 0.547 244 A N 0.722 123.647 122.820 0.174 0.000 3.216 244 A HA 0.392 4.713 4.320 0.001 0.000 0.321 244 A C -1.905 175.736 177.584 0.094 0.000 1.042 244 A CA -0.873 51.237 52.037 0.122 0.000 0.838 244 A CB -0.134 18.936 19.000 0.116 0.000 1.136 244 A HN -0.055 nan 8.150 nan 0.000 0.483 245 P HA -0.038 nan 4.420 nan 0.000 0.225 245 P C 1.009 178.383 177.300 0.124 0.000 1.156 245 P CA 1.082 64.233 63.100 0.085 0.000 0.787 245 P CB 0.162 31.903 31.700 0.068 0.000 0.802 246 G N -0.111 108.767 108.800 0.130 0.000 3.101 246 G HA2 0.297 4.257 3.960 0.001 0.000 0.272 246 G HA3 0.297 4.257 3.960 0.001 0.000 0.272 246 G C -0.449 174.535 174.900 0.141 0.000 0.801 246 G CA 0.166 45.369 45.100 0.171 0.000 1.978 246 G HN 0.208 nan 8.290 nan 0.000 0.591 247 T N -0.668 113.944 114.554 0.096 0.000 2.853 247 T HA 0.519 4.870 4.350 0.001 0.000 0.311 247 T C 1.467 176.148 174.700 -0.031 0.000 1.307 247 T CA 0.395 62.533 62.100 0.062 0.000 1.019 247 T CB 1.333 70.247 68.868 0.077 0.000 1.264 247 T HN 0.229 nan 8.240 nan 0.000 0.497 248 G N 0.915 109.723 108.800 0.014 0.000 2.408 248 G HA2 0.089 4.049 3.960 0.001 0.000 0.217 248 G HA3 0.089 4.049 3.960 0.001 0.000 0.217 248 G C 0.675 175.609 174.900 0.056 0.000 1.150 248 G CA 1.277 46.377 45.100 -0.000 0.000 0.776 248 G HN 1.063 nan 8.290 nan 0.000 0.542 249 T N -0.541 114.061 114.554 0.080 0.000 3.317 249 T HA 0.562 4.913 4.350 0.001 0.000 0.361 249 T C -3.063 171.709 174.700 0.120 0.000 1.499 249 T CA -1.773 60.364 62.100 0.062 0.000 1.529 249 T CB 2.232 71.078 68.868 -0.037 0.000 0.997 249 T HN -0.105 nan 8.240 nan 0.000 0.624 250 P HA 0.469 nan 4.420 nan 0.000 0.269 250 P C -0.639 176.711 177.300 0.083 0.000 1.209 250 P CA -0.237 62.908 63.100 0.074 0.000 0.776 250 P CB 0.472 32.199 31.700 0.045 0.000 0.876 251 A N 3.769 126.623 122.820 0.057 0.000 2.522 251 A HA 0.567 4.888 4.320 0.001 0.000 0.285 251 A C -2.668 174.921 177.584 0.007 0.000 1.198 251 A CA -1.658 50.395 52.037 0.027 0.000 0.742 251 A CB 0.402 19.373 19.000 -0.049 0.000 1.176 251 A HN 0.309 nan 8.150 nan 0.000 0.444 252 P HA 0.241 nan 4.420 nan 0.000 0.269 252 P C 1.064 178.369 177.300 0.009 0.000 1.205 252 P CA 1.992 65.106 63.100 0.023 0.000 0.780 252 P CB 0.535 32.253 31.700 0.029 0.000 0.858 253 G N 0.519 109.334 108.800 0.025 0.000 2.256 253 G HA2 -0.065 3.895 3.960 0.001 0.000 0.272 253 G HA3 -0.065 3.895 3.960 0.001 0.000 0.272 253 G C 0.516 175.424 174.900 0.013 0.000 1.076 253 G CA -0.199 44.914 45.100 0.022 0.000 0.882 253 G HN 0.858 nan 8.290 nan 0.000 0.497 254 G N -1.403 107.414 108.800 0.028 0.000 2.557 254 G HA2 0.746 4.706 3.960 0.001 0.000 0.302 254 G HA3 0.746 4.706 3.960 0.001 0.000 0.302 254 G C 0.221 175.118 174.900 -0.004 0.000 1.311 254 G CA -1.013 44.083 45.100 -0.007 0.000 1.030 254 G HN 0.506 nan 8.290 nan 0.000 0.509 255 L N -0.587 120.580 121.223 -0.093 0.000 2.464 255 L HA 0.285 4.625 4.340 0.001 0.000 0.264 255 L C 0.749 177.476 176.870 -0.238 0.000 1.199 255 L CA 0.085 54.835 54.840 -0.150 0.000 0.818 255 L CB 0.584 42.455 42.059 -0.314 0.000 1.102 255 L HN 0.258 nan 8.230 nan 0.000 0.473 256 L N 0.415 121.445 121.223 -0.321 0.000 2.418 256 L HA 0.229 4.569 4.340 0.001 0.000 0.265 256 L C 1.521 177.941 176.870 -0.750 0.000 1.143 256 L CA -0.258 54.113 54.840 -0.781 0.000 0.809 256 L CB 0.716 42.522 42.059 -0.421 0.000 1.124 256 L HN 0.676 nan 8.230 nan 0.000 0.456 257 S N 0.658 115.702 115.700 -1.094 0.000 2.359 257 S HA -0.191 4.279 4.470 0.001 0.000 0.224 257 S C 1.881 176.324 174.600 -0.263 0.000 1.035 257 S CA 1.816 59.730 58.200 -0.477 0.000 1.018 257 S CB -0.269 62.776 63.200 -0.259 0.000 0.876 257 S HN 0.715 nan 8.310 nan 0.000 0.448 258 R N 1.544 121.904 120.500 -0.233 0.000 2.120 258 R HA -0.062 4.279 4.340 0.001 0.000 0.234 258 R C 1.711 177.963 176.300 -0.080 0.000 1.123 258 R CA 1.613 57.645 56.100 -0.114 0.000 0.975 258 R CB -0.582 29.675 30.300 -0.073 0.000 0.866 258 R HN 0.441 nan 8.270 nan 0.000 0.446 259 E N 1.048 121.193 120.200 -0.092 0.000 2.051 259 E HA -0.124 4.227 4.350 0.001 0.000 0.192 259 E C 2.164 178.751 176.600 -0.021 0.000 0.991 259 E CA 1.497 57.907 56.400 0.017 0.000 0.799 259 E CB -0.032 29.724 29.700 0.093 0.000 0.748 259 E HN 0.156 nan 8.360 nan 0.000 0.449 260 V N 1.575 121.413 119.914 -0.128 0.000 2.358 260 V HA -0.233 3.887 4.120 0.001 0.000 0.246 260 V C 2.316 178.367 176.094 -0.072 0.000 1.047 260 V CA 1.397 63.616 62.300 -0.135 0.000 1.035 260 V CB -0.378 31.349 31.823 -0.161 0.000 0.658 260 V HN 0.247 nan 8.190 nan 0.000 0.452 261 L N -0.032 121.151 121.223 -0.066 0.000 2.046 261 L HA -0.148 4.193 4.340 0.001 0.000 0.208 261 L C 2.712 179.570 176.870 -0.019 0.000 1.077 261 L CA 1.546 56.361 54.840 -0.042 0.000 0.747 261 L CB -0.786 41.245 42.059 -0.046 0.000 0.896 261 L HN 0.363 nan 8.230 nan 0.000 0.432 262 A N -0.010 122.804 122.820 -0.010 0.000 1.898 262 A HA -0.215 4.105 4.320 0.001 0.000 0.216 262 A C 2.204 179.806 177.584 0.029 0.000 1.181 262 A CA 1.550 53.593 52.037 0.011 0.000 0.620 262 A CB -0.670 18.342 19.000 0.019 0.000 0.819 262 A HN 0.314 nan 8.150 nan 0.000 0.442 263 L N -0.060 121.189 121.223 0.043 0.000 2.042 263 L HA -0.096 4.244 4.340 0.001 0.000 0.210 263 L C 2.130 179.020 176.870 0.034 0.000 1.076 263 L CA 1.661 56.537 54.840 0.060 0.000 0.749 263 L CB -0.501 41.599 42.059 0.069 0.000 0.893 263 L HN 0.398 nan 8.230 nan 0.000 0.432 264 L N -0.484 120.747 121.223 0.013 0.000 2.450 264 L HA -0.210 4.130 4.340 0.001 0.000 0.224 264 L C 2.972 179.859 176.870 0.027 0.000 1.149 264 L CA 1.010 55.858 54.840 0.012 0.000 0.816 264 L CB -0.906 41.148 42.059 -0.009 0.000 0.932 264 L HN 0.399 nan 8.230 nan 0.000 0.449 265 R N 0.245 120.765 120.500 0.033 0.000 2.152 265 R HA -0.198 4.143 4.340 0.001 0.000 0.232 265 R C 2.202 178.524 176.300 0.038 0.000 1.117 265 R CA 1.554 57.683 56.100 0.048 0.000 0.981 265 R CB -2.194 28.133 30.300 0.045 0.000 0.870 265 R HN 0.778 nan 8.270 nan 0.000 0.451 266 C N -1.260 118.058 119.300 0.030 0.000 2.449 266 C HA 0.126 4.587 4.460 0.001 0.000 0.283 266 C C 2.248 177.246 174.990 0.014 0.000 1.453 266 C CA 0.365 59.396 59.018 0.021 0.000 1.779 266 C CB -1.132 26.624 27.740 0.025 0.000 1.779 266 C HN 0.350 nan 8.230 nan 0.000 0.546 267 V N 2.228 122.157 119.914 0.025 0.000 2.568 267 V HA -0.058 4.063 4.120 0.001 0.000 0.253 267 V C 2.948 179.035 176.094 -0.012 0.000 1.072 267 V CA 2.288 64.607 62.300 0.031 0.000 1.084 267 V CB -1.437 30.430 31.823 0.072 0.000 0.676 267 V HN 0.725 nan 8.190 nan 0.000 0.469 268 G N -0.546 108.236 108.800 -0.030 0.000 2.509 268 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 268 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 268 G C 0.987 175.824 174.900 -0.105 0.000 1.124 268 G CA 0.723 45.767 45.100 -0.094 0.000 0.776 268 G HN 0.544 nan 8.290 nan 0.000 0.547 269 D N -0.075 120.288 120.400 -0.062 0.000 2.328 269 D HA 0.204 4.844 4.640 0.001 0.000 0.221 269 D C 1.121 177.385 176.300 -0.060 0.000 1.072 269 D CA 0.130 54.097 54.000 -0.056 0.000 0.850 269 D CB 0.668 41.452 40.800 -0.028 0.000 0.922 269 D HN 0.297 nan 8.370 nan 0.000 0.516 270 L N -0.467 120.711 121.223 -0.075 0.000 2.343 270 L HA 0.600 4.940 4.340 0.001 0.000 0.264 270 L C 0.782 177.582 176.870 -0.118 0.000 1.050 270 L CA -1.045 53.756 54.840 -0.065 0.000 0.956 270 L CB 0.605 42.648 42.059 -0.026 0.000 1.576 270 L HN -0.376 nan 8.230 nan 0.000 0.521 271 K N 1.454 121.805 120.400 -0.081 0.000 2.682 271 K HA 0.433 4.753 4.320 0.001 0.000 0.189 271 K C -2.745 173.820 176.600 -0.058 0.000 1.062 271 K CA -1.623 54.617 56.287 -0.079 0.000 0.997 271 K CB -0.247 32.246 32.500 -0.012 0.000 1.405 271 K HN 0.341 nan 8.250 nan 0.000 0.588 272 P HA 0.083 nan 4.420 nan 0.000 0.271 272 P C 0.538 177.793 177.300 -0.074 0.000 1.220 272 P CA 0.062 63.127 63.100 -0.057 0.000 0.768 272 P CB 1.498 33.252 31.700 0.090 0.000 0.848 273 V N 0.166 119.925 119.914 -0.259 0.000 3.380 273 V HA 0.662 4.783 4.120 0.001 0.000 0.307 273 V C 0.479 176.285 176.094 -0.481 0.000 1.434 273 V CA 0.205 62.303 62.300 -0.335 0.000 1.075 273 V CB -0.070 31.351 31.823 -0.670 0.000 0.954 273 V HN 0.786 nan 8.190 nan 0.000 0.444 274 G N 0.653 108.978 108.800 -0.791 0.000 2.376 274 G HA2 0.539 4.499 3.960 0.001 0.000 0.302 274 G HA3 0.539 4.499 3.960 0.001 0.000 0.302 274 G C -1.521 172.569 174.900 -1.350 0.000 1.586 274 G CA -0.225 44.246 45.100 -1.050 0.000 0.907 274 G HN 0.645 nan 8.290 nan 0.000 0.655 275 F N -0.416 119.164 119.950 -0.617 0.000 2.713 275 F HA 0.862 5.390 4.527 0.000 0.000 0.311 275 F C -0.966 174.727 175.800 -0.179 0.000 1.141 275 F CA -1.591 56.046 58.000 -0.604 0.000 0.939 275 F CB 1.647 40.475 39.000 -0.286 0.000 1.325 275 F HN 0.764 nan 8.300 nan 0.000 0.453 276 D N -1.197 119.302 120.400 0.165 0.000 2.583 276 D HA 0.664 5.305 4.640 0.001 0.000 0.248 276 D C -1.886 174.484 176.300 0.117 0.000 1.209 276 D CA -0.790 53.331 54.000 0.201 0.000 0.848 276 D CB 2.158 43.148 40.800 0.316 0.000 1.431 276 D HN 0.481 nan 8.370 nan 0.000 0.436 277 V N 1.015 120.962 119.914 0.055 0.000 2.419 277 V HA 0.502 4.623 4.120 0.001 0.000 0.287 277 V C -0.550 175.543 176.094 -0.003 0.000 1.017 277 V CA -0.553 61.756 62.300 0.015 0.000 0.844 277 V CB 0.861 32.684 31.823 -0.001 0.000 1.011 277 V HN 0.581 nan 8.190 nan 0.000 0.429 278 M N 2.032 121.597 119.600 -0.057 0.000 2.821 278 M HA 0.704 5.184 4.480 0.001 0.000 0.304 278 M C 0.614 176.887 176.300 -0.045 0.000 1.233 278 M CA -0.599 54.659 55.300 -0.071 0.000 0.851 278 M CB 1.158 33.656 32.600 -0.171 0.000 1.723 278 M HN 0.559 nan 8.290 nan 0.000 0.493 279 E N -1.241 118.968 120.200 0.015 0.000 3.628 279 E HA -0.116 4.235 4.350 0.001 0.000 0.309 279 E C -0.730 175.915 176.600 0.075 0.000 0.839 279 E CA 0.321 56.761 56.400 0.066 0.000 1.123 279 E CB -2.155 27.595 29.700 0.083 0.000 1.568 279 E HN 0.520 nan 8.360 nan 0.000 0.440 280 V N 1.637 121.592 119.914 0.068 0.000 2.479 280 V HA 0.142 4.262 4.120 0.001 0.000 0.281 280 V C 0.864 177.027 176.094 0.114 0.000 1.031 280 V CA 0.736 63.089 62.300 0.089 0.000 1.038 280 V CB 1.418 33.292 31.823 0.086 0.000 0.981 280 V HN 0.188 nan 8.190 nan 0.000 0.478 281 S N 7.069 122.857 115.700 0.146 0.000 2.532 281 S HA 0.430 4.901 4.470 0.001 0.000 0.256 281 S C -1.428 173.314 174.600 0.237 0.000 1.298 281 S CA -1.432 56.893 58.200 0.208 0.000 1.166 281 S CB 1.239 64.584 63.200 0.242 0.000 1.022 281 S HN 0.565 nan 8.310 nan 0.000 0.480 282 P HA -0.182 nan 4.420 nan 0.000 0.218 282 P C 1.442 178.785 177.300 0.071 0.000 1.154 282 P CA 0.968 64.142 63.100 0.123 0.000 0.872 282 P CB 0.086 31.850 31.700 0.107 0.000 0.790 283 L N -2.709 118.542 121.223 0.048 0.000 2.127 283 L HA -0.173 4.167 4.340 0.001 0.000 0.211 283 L C 2.003 178.736 176.870 -0.230 0.000 1.089 283 L CA 1.948 56.705 54.840 -0.139 0.000 0.757 283 L CB -2.107 39.805 42.059 -0.245 0.000 0.899 283 L HN 0.125 nan 8.230 nan 0.000 0.434 284 Y N -0.907 119.415 120.300 0.036 0.000 2.466 284 Y HA 0.118 4.668 4.550 0.001 0.000 0.272 284 Y C 1.086 177.005 175.900 0.032 0.000 1.169 284 Y CA -0.942 57.180 58.100 0.036 0.000 1.285 284 Y CB -0.114 38.379 38.460 0.055 0.000 1.078 284 Y HN 0.091 nan 8.280 nan 0.000 0.523 285 D N 0.338 120.817 120.400 0.131 0.000 2.339 285 D HA 0.216 4.856 4.640 0.001 0.000 0.245 285 D C -0.190 176.137 176.300 0.046 0.000 1.115 285 D CA 0.300 54.355 54.000 0.091 0.000 0.917 285 D CB 0.591 41.437 40.800 0.077 0.000 1.192 285 D HN 0.421 nan 8.370 nan 0.000 0.428 286 H N -0.611 118.480 119.070 0.036 0.000 2.646 286 H HA 0.556 5.112 4.556 0.001 0.000 0.328 286 H C 1.114 176.447 175.328 0.007 0.000 0.998 286 H CA -0.564 55.492 56.048 0.013 0.000 1.225 286 H CB 1.028 30.795 29.762 0.009 0.000 1.457 286 H HN 0.739 nan 8.280 nan 0.000 0.505 287 G N 0.822 109.621 108.800 -0.001 0.000 2.168 287 G HA2 0.075 4.036 3.960 0.001 0.000 0.257 287 G HA3 0.075 4.036 3.960 0.001 0.000 0.257 287 G C 2.021 176.924 174.900 0.006 0.000 0.997 287 G CA 1.538 46.637 45.100 -0.003 0.000 0.708 287 G HN 2.553 nan 8.290 nan 0.000 0.520 288 G N -0.335 108.474 108.800 0.014 0.000 2.180 288 G HA2 -0.320 3.640 3.960 0.001 0.000 0.263 288 G HA3 -0.320 3.640 3.960 0.001 0.000 0.263 288 G C 1.377 176.297 174.900 0.034 0.000 0.989 288 G CA 1.353 46.468 45.100 0.025 0.000 0.692 288 G HN 2.067 nan 8.290 nan 0.000 0.526 289 I N -2.540 118.050 120.570 0.033 0.000 2.567 289 I HA -0.066 4.104 4.170 0.001 0.000 0.257 289 I C 2.194 178.348 176.117 0.063 0.000 1.184 289 I CA 2.047 63.373 61.300 0.043 0.000 1.451 289 I CB -0.765 37.257 38.000 0.037 0.000 1.089 289 I HN 0.061 nan 8.210 nan 0.000 0.441 290 T N 0.630 115.225 114.554 0.068 0.000 2.770 290 T HA -0.069 4.282 4.350 0.001 0.000 0.263 290 T C 2.101 176.849 174.700 0.080 0.000 1.039 290 T CA 1.733 63.883 62.100 0.082 0.000 1.142 290 T CB -0.200 68.721 68.868 0.089 0.000 0.868 290 T HN 0.417 nan 8.240 nan 0.000 0.435 291 S N 1.167 116.912 115.700 0.076 0.000 2.383 291 S HA 0.043 4.513 4.470 0.001 0.000 0.227 291 S C 2.046 176.692 174.600 0.077 0.000 1.026 291 S CA 0.759 59.009 58.200 0.083 0.000 0.981 291 S CB -0.399 62.847 63.200 0.078 0.000 0.818 291 S HN 0.389 nan 8.310 nan 0.000 0.472 292 I N 0.989 121.592 120.570 0.055 0.000 2.226 292 I HA -0.173 3.998 4.170 0.001 0.000 0.245 292 I C 2.280 178.422 176.117 0.041 0.000 1.100 292 I CA 0.774 62.095 61.300 0.035 0.000 1.374 292 I CB -0.263 37.750 38.000 0.022 0.000 1.057 292 I HN 0.249 nan 8.210 nan 0.000 0.413 293 L N 1.232 122.489 121.223 0.055 0.000 2.027 293 L HA -0.119 4.221 4.340 0.001 0.000 0.206 293 L C 2.570 179.475 176.870 0.057 0.000 1.074 293 L CA 2.145 57.017 54.840 0.053 0.000 0.745 293 L CB -0.845 41.257 42.059 0.072 0.000 0.898 293 L HN 0.169 nan 8.230 nan 0.000 0.433 294 A N -1.375 121.490 122.820 0.076 0.000 1.940 294 A HA -0.232 4.089 4.320 0.001 0.000 0.219 294 A C 2.262 179.933 177.584 0.146 0.000 1.176 294 A CA 2.430 54.522 52.037 0.091 0.000 0.631 294 A CB -1.293 17.766 19.000 0.098 0.000 0.814 294 A HN 0.555 nan 8.150 nan 0.000 0.446 295 T N -0.628 114.025 114.554 0.165 0.000 2.737 295 T HA -0.126 4.224 4.350 0.001 0.000 0.265 295 T C 1.923 176.704 174.700 0.135 0.000 1.038 295 T CA 1.665 63.897 62.100 0.219 0.000 1.144 295 T CB -0.249 68.644 68.868 0.042 0.000 0.866 295 T HN 0.605 nan 8.240 nan 0.000 0.434 296 E N 1.104 121.332 120.200 0.047 0.000 2.118 296 E HA -0.077 4.273 4.350 0.001 0.000 0.195 296 E C 1.952 178.565 176.600 0.021 0.000 0.992 296 E CA 1.062 57.466 56.400 0.007 0.000 0.804 296 E CB -0.565 29.128 29.700 -0.013 0.000 0.741 296 E HN 0.546 nan 8.360 nan 0.000 0.458 297 I N -0.330 120.260 120.570 0.034 0.000 2.252 297 I HA -0.171 3.999 4.170 0.001 0.000 0.245 297 I C 2.349 178.464 176.117 -0.004 0.000 1.102 297 I CA 1.184 62.486 61.300 0.004 0.000 1.385 297 I CB -0.613 37.388 38.000 0.001 0.000 1.064 297 I HN 0.262 nan 8.210 nan 0.000 0.414 298 G N 0.506 109.354 108.800 0.079 0.000 2.418 298 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 298 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 298 G C 1.867 176.834 174.900 0.111 0.000 1.158 298 G CA 0.834 45.983 45.100 0.081 0.000 0.771 298 G HN 0.488 nan 8.290 nan 0.000 0.545 299 A N 0.728 123.648 122.820 0.167 0.000 1.902 299 A HA -0.034 4.286 4.320 0.001 0.000 0.217 299 A C 2.190 179.788 177.584 0.024 0.000 1.181 299 A CA 2.241 54.326 52.037 0.081 0.000 0.623 299 A CB -0.423 18.573 19.000 -0.008 0.000 0.818 299 A HN 0.378 nan 8.150 nan 0.000 0.443 300 E N 0.210 120.410 120.200 -0.001 0.000 2.077 300 E HA -0.122 4.228 4.350 0.001 0.000 0.193 300 E C 1.841 178.438 176.600 -0.005 0.000 0.989 300 E CA 1.236 57.645 56.400 0.014 0.000 0.800 300 E CB -0.397 29.297 29.700 -0.011 0.000 0.746 300 E HN 0.615 nan 8.360 nan 0.000 0.452 301 L N -0.220 120.908 121.223 -0.159 0.000 2.056 301 L HA -0.151 4.190 4.340 0.001 0.000 0.207 301 L C 2.524 179.199 176.870 -0.325 0.000 1.078 301 L CA 0.902 55.494 54.840 -0.414 0.000 0.749 301 L CB -0.471 41.021 42.059 -0.944 0.000 0.901 301 L HN 0.192 nan 8.230 nan 0.000 0.433 302 L N -1.405 119.710 121.223 -0.180 0.000 2.042 302 L HA -0.277 4.063 4.340 0.001 0.000 0.210 302 L C 2.668 179.640 176.870 0.169 0.000 1.076 302 L CA 1.450 56.328 54.840 0.063 0.000 0.749 302 L CB -0.675 41.477 42.059 0.155 0.000 0.893 302 L HN 0.228 nan 8.230 nan 0.000 0.432 303 Y N 0.625 120.930 120.300 0.008 0.000 2.200 303 Y HA -0.237 4.313 4.550 0.000 0.000 0.290 303 Y C 2.735 178.668 175.900 0.054 0.000 1.137 303 Y CA 1.387 59.495 58.100 0.013 0.000 1.163 303 Y CB -0.096 38.337 38.460 -0.045 0.000 0.988 303 Y HN 0.143 nan 8.280 nan 0.000 0.518 304 Q N -0.811 118.981 119.800 -0.014 0.000 2.167 304 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 304 Q C 2.063 178.030 176.000 -0.055 0.000 0.970 304 Q CA 1.679 57.433 55.803 -0.082 0.000 0.855 304 Q CB -0.962 27.795 28.738 0.030 0.000 0.911 304 Q HN 0.728 nan 8.270 nan 0.000 0.438 305 Y N 1.122 121.427 120.300 0.008 0.000 2.114 305 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 305 Y C 2.245 178.138 175.900 -0.012 0.000 1.143 305 Y CA 1.799 59.964 58.100 0.108 0.000 1.135 305 Y CB -0.343 38.338 38.460 0.368 0.000 0.980 305 Y HN 0.104 nan 8.280 nan 0.000 0.499 306 A N 0.550 123.440 122.820 0.116 0.000 1.883 306 A HA -0.256 4.064 4.320 0.001 0.000 0.217 306 A C 2.360 179.821 177.584 -0.205 0.000 1.186 306 A CA 2.020 54.055 52.037 -0.003 0.000 0.624 306 A CB -0.900 18.089 19.000 -0.018 0.000 0.822 306 A HN 0.561 nan 8.150 nan 0.000 0.444 307 R N -0.490 119.779 120.500 -0.385 0.000 2.096 307 R HA -0.084 4.256 4.340 0.001 0.000 0.235 307 R C 2.122 178.255 176.300 -0.278 0.000 1.127 307 R CA 1.348 57.239 56.100 -0.348 0.000 0.968 307 R CB -0.352 29.699 30.300 -0.415 0.000 0.861 307 R HN 0.452 nan 8.270 nan 0.000 0.440 308 A N 0.254 122.844 122.820 -0.383 0.000 2.119 308 A HA -0.018 4.302 4.320 0.001 0.000 0.217 308 A C 0.206 177.413 177.584 -0.630 0.000 1.153 308 A CA 0.768 52.495 52.037 -0.518 0.000 0.692 308 A CB -0.183 18.413 19.000 -0.673 0.000 0.799 308 A HN 0.320 nan 8.150 nan 0.000 0.458 309 H N 0.000 118.926 119.070 -0.240 0.000 2.539 309 H HA 0.000 4.556 4.556 0.001 0.000 0.296 309 H CA 0.000 55.929 56.048 -0.199 0.000 1.023 309 H CB 0.000 29.583 29.762 -0.298 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496