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 3mkm_1_C DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADXXX XXTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKXXXXXXX XXGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.046 0.000 0.988 3 K CA 0.000 56.316 56.287 0.049 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 R N 2.524 123.057 120.500 0.054 0.000 2.248 4 R HA 0.191 4.528 4.340 -0.005 0.000 0.328 4 R C -0.234 176.100 176.300 0.056 0.000 1.067 4 R CA -0.313 55.817 56.100 0.051 0.000 0.924 4 R CB 0.476 30.809 30.300 0.055 0.000 1.013 4 R HN 0.435 nan 8.270 nan 0.000 0.454 5 K N 3.869 124.298 120.400 0.047 0.000 2.368 5 K HA 0.248 4.564 4.320 -0.005 0.000 0.282 5 K C 0.591 177.223 176.600 0.054 0.000 1.035 5 K CA 0.125 56.442 56.287 0.050 0.000 0.973 5 K CB 0.559 33.081 32.500 0.038 0.000 0.957 5 K HN 0.557 nan 8.250 nan 0.000 0.474 6 I N -0.473 120.137 120.570 0.068 0.000 2.865 6 I HA 0.521 4.688 4.170 -0.005 0.000 0.302 6 I C -1.025 175.146 176.117 0.090 0.000 1.140 6 I CA -1.186 60.157 61.300 0.072 0.000 1.021 6 I CB 1.829 39.877 38.000 0.081 0.000 1.233 6 I HN 0.416 nan 8.210 nan 0.000 0.427 7 I N 4.987 125.609 120.570 0.087 0.000 2.382 7 I HA 0.326 4.492 4.170 -0.005 0.000 0.286 7 I C -0.972 175.210 176.117 0.108 0.000 1.002 7 I CA -0.742 60.633 61.300 0.125 0.000 1.135 7 I CB 1.842 39.916 38.000 0.123 0.000 1.288 7 I HN 0.434 nan 8.210 nan 0.000 0.448 8 L N 6.743 128.036 121.223 0.117 0.000 2.261 8 L HA 0.383 4.720 4.340 -0.005 0.000 0.289 8 L C -0.574 176.353 176.870 0.096 0.000 1.059 8 L CA 0.209 55.108 54.840 0.098 0.000 0.816 8 L CB 0.771 42.889 42.059 0.097 0.000 1.191 8 L HN 0.481 nan 8.230 nan 0.000 0.431 9 D N 4.401 124.850 120.400 0.081 0.000 2.233 9 D HA 0.621 5.258 4.640 -0.005 0.000 0.240 9 D C -0.846 175.492 176.300 0.064 0.000 1.074 9 D CA -0.135 53.909 54.000 0.073 0.000 0.838 9 D CB 0.763 41.600 40.800 0.062 0.000 1.124 9 D HN 0.800 nan 8.370 nan 0.000 0.475 10 C N 2.354 121.690 119.300 0.058 0.000 3.321 10 C HA 0.722 5.179 4.460 -0.005 0.000 0.329 10 C C -1.610 173.410 174.990 0.049 0.000 1.394 10 C CA -0.910 58.144 59.018 0.060 0.000 1.291 10 C CB 1.670 29.448 27.740 0.062 0.000 1.606 10 C HN 0.657 nan 8.230 nan 0.000 0.463 11 D N -0.884 119.552 120.400 0.060 0.000 2.613 11 D HA 0.353 4.990 4.640 -0.005 0.000 0.312 11 D C -3.001 173.323 176.300 0.039 0.000 1.202 11 D CA -1.323 52.710 54.000 0.055 0.000 0.825 11 D CB 0.207 41.062 40.800 0.093 0.000 1.113 11 D HN 0.386 nan 8.370 nan 0.000 0.502 12 P HA 0.374 nan 4.420 nan 0.000 0.267 12 P C 0.644 177.908 177.300 -0.060 0.000 1.209 12 P CA 0.813 63.903 63.100 -0.017 0.000 0.763 12 P CB 0.749 32.428 31.700 -0.036 0.000 0.816 13 G N 2.649 111.391 108.800 -0.096 0.000 3.436 13 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.685 13 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.685 13 G C 0.327 175.196 174.900 -0.051 0.000 1.039 13 G CA -0.589 44.489 45.100 -0.036 0.000 0.879 13 G HN 0.562 nan 8.290 nan 0.000 0.478 14 H N 1.348 120.451 119.070 0.054 0.000 2.290 14 H HA -0.095 4.458 4.556 -0.006 0.000 0.298 14 H C 2.443 177.808 175.328 0.061 0.000 1.087 14 H CA 2.455 58.536 56.048 0.054 0.000 1.291 14 H CB 0.223 30.027 29.762 0.069 0.000 1.369 14 H HN 0.674 nan 8.280 nan 0.000 0.492 15 D N 0.215 120.748 120.400 0.223 0.000 2.323 15 D HA -0.090 4.547 4.640 -0.005 0.000 0.209 15 D C 0.980 177.375 176.300 0.158 0.000 0.973 15 D CA 0.741 54.849 54.000 0.181 0.000 0.874 15 D CB -0.410 40.516 40.800 0.210 0.000 0.930 15 D HN 0.382 nan 8.370 nan 0.000 0.521 16 D N 1.661 122.141 120.400 0.133 0.000 2.158 16 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 16 D C 2.186 178.541 176.300 0.092 0.000 0.995 16 D CA 2.150 56.213 54.000 0.105 0.000 0.846 16 D CB -0.181 40.665 40.800 0.076 0.000 0.941 16 D HN 0.343 nan 8.370 nan 0.000 0.456 17 A N 0.658 123.526 122.820 0.079 0.000 1.933 17 A HA -0.161 4.155 4.320 -0.005 0.000 0.218 17 A C 2.004 179.646 177.584 0.096 0.000 1.175 17 A CA 0.929 53.008 52.037 0.070 0.000 0.628 17 A CB -0.460 18.578 19.000 0.063 0.000 0.814 17 A HN 0.129 nan 8.150 nan 0.000 0.444 18 I N -0.023 120.622 120.570 0.125 0.000 2.315 18 I HA -0.191 3.975 4.170 -0.005 0.000 0.248 18 I C 2.894 179.112 176.117 0.169 0.000 1.117 18 I CA 1.218 62.620 61.300 0.171 0.000 1.404 18 I CB -1.750 36.382 38.000 0.220 0.000 1.071 18 I HN 0.349 nan 8.210 nan 0.000 0.419 19 A N 1.299 124.213 122.820 0.156 0.000 1.877 19 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 19 A C 2.405 180.067 177.584 0.131 0.000 1.186 19 A CA 1.505 53.630 52.037 0.147 0.000 0.620 19 A CB -0.831 18.251 19.000 0.137 0.000 0.822 19 A HN 0.358 nan 8.150 nan 0.000 0.443 20 I N -0.803 119.835 120.570 0.114 0.000 2.163 20 I HA -0.299 3.868 4.170 -0.005 0.000 0.243 20 I C 2.765 178.965 176.117 0.138 0.000 1.085 20 I CA 1.704 63.068 61.300 0.107 0.000 1.347 20 I CB -0.293 37.752 38.000 0.075 0.000 1.044 20 I HN 0.418 nan 8.210 nan 0.000 0.408 21 M N 0.472 120.150 119.600 0.131 0.000 2.080 21 M HA -0.248 4.229 4.480 -0.005 0.000 0.260 21 M C 2.373 178.833 176.300 0.267 0.000 1.068 21 M CA 2.108 57.503 55.300 0.158 0.000 1.109 21 M CB -0.344 32.290 32.600 0.056 0.000 1.342 21 M HN 0.210 nan 8.290 nan 0.000 0.405 22 M N -0.360 119.355 119.600 0.192 0.000 2.099 22 M HA -0.131 4.345 4.480 -0.005 0.000 0.262 22 M C 2.313 178.712 176.300 0.166 0.000 1.067 22 M CA 1.797 57.197 55.300 0.166 0.000 1.124 22 M CB -0.694 31.965 32.600 0.099 0.000 1.353 22 M HN 0.415 nan 8.290 nan 0.000 0.410 23 A N 0.387 123.296 122.820 0.149 0.000 1.940 23 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 23 A C 2.252 179.916 177.584 0.134 0.000 1.176 23 A CA 1.939 54.056 52.037 0.134 0.000 0.631 23 A CB -0.860 18.212 19.000 0.121 0.000 0.814 23 A HN 0.522 nan 8.150 nan 0.000 0.446 24 A N -1.782 121.130 122.820 0.154 0.000 2.206 24 A HA 0.146 4.462 4.320 -0.005 0.000 0.211 24 A C 1.895 179.524 177.584 0.074 0.000 1.158 24 A CA 1.876 53.992 52.037 0.133 0.000 0.761 24 A CB -0.125 18.983 19.000 0.180 0.000 0.801 24 A HN 0.384 nan 8.150 nan 0.000 0.473 25 K N -1.099 119.344 120.400 0.072 0.000 2.424 25 K HA 0.089 4.406 4.320 -0.005 0.000 0.198 25 K C 0.538 177.122 176.600 -0.027 0.000 1.190 25 K CA -0.018 56.223 56.287 -0.076 0.000 0.935 25 K CB -0.182 32.215 32.500 -0.171 0.000 1.087 25 K HN 0.436 nan 8.250 nan 0.000 0.524 26 H N 2.733 121.797 119.070 -0.011 0.000 2.764 26 H HA 0.074 4.627 4.556 -0.005 0.000 0.341 26 H C -1.786 173.539 175.328 -0.004 0.000 1.072 26 H CA -1.123 54.921 56.048 -0.008 0.000 1.444 26 H CB 1.550 31.320 29.762 0.014 0.000 1.458 26 H HN 0.031 nan 8.280 nan 0.000 0.572 27 P HA -0.059 nan 4.420 nan 0.000 0.226 27 P C 0.786 178.116 177.300 0.050 0.000 1.153 27 P CA 0.865 63.894 63.100 -0.118 0.000 0.777 27 P CB 0.113 31.699 31.700 -0.190 0.000 0.794 28 A N -0.652 122.338 122.820 0.284 0.000 2.208 28 A HA 0.123 4.440 4.320 -0.005 0.000 0.209 28 A C 1.026 178.714 177.584 0.174 0.000 1.161 28 A CA 0.526 52.717 52.037 0.255 0.000 0.782 28 A CB -0.379 18.810 19.000 0.315 0.000 0.816 28 A HN 0.061 nan 8.150 nan 0.000 0.477 29 I N 0.011 120.686 120.570 0.175 0.000 2.509 29 I HA 0.308 4.475 4.170 -0.005 0.000 0.293 29 I C -1.370 174.802 176.117 0.091 0.000 1.020 29 I CA -0.747 60.625 61.300 0.120 0.000 1.088 29 I CB 1.709 39.785 38.000 0.126 0.000 1.267 29 I HN -0.001 nan 8.210 nan 0.000 0.430 30 D N 6.060 126.506 120.400 0.076 0.000 2.472 30 D HA 0.237 4.873 4.640 -0.005 0.000 0.234 30 D C -0.822 175.523 176.300 0.076 0.000 1.088 30 D CA -0.481 53.558 54.000 0.066 0.000 0.882 30 D CB 0.742 41.575 40.800 0.054 0.000 1.037 30 D HN 0.252 nan 8.370 nan 0.000 0.520 31 L N 5.222 126.494 121.223 0.081 0.000 2.433 31 L HA 0.223 4.559 4.340 -0.005 0.000 0.284 31 L C 0.636 177.566 176.870 0.101 0.000 1.120 31 L CA 0.133 55.029 54.840 0.093 0.000 0.879 31 L CB 0.213 42.328 42.059 0.093 0.000 1.232 31 L HN 0.507 nan 8.230 nan 0.000 0.454 32 L N 4.304 125.600 121.223 0.123 0.000 2.095 32 L HA 0.270 4.606 4.340 -0.005 0.000 0.204 32 L C 1.162 178.158 176.870 0.210 0.000 1.080 32 L CA 0.772 55.707 54.840 0.158 0.000 0.759 32 L CB -0.544 41.616 42.059 0.168 0.000 0.914 32 L HN 0.785 nan 8.230 nan 0.000 0.439 33 G N -0.668 108.270 108.800 0.229 0.000 2.673 33 G HA2 0.580 4.537 3.960 -0.005 0.000 0.292 33 G HA3 0.580 4.537 3.960 -0.005 0.000 0.292 33 G C -1.694 173.314 174.900 0.179 0.000 1.450 33 G CA -0.532 44.698 45.100 0.216 0.000 0.837 33 G HN -0.098 nan 8.290 nan 0.000 0.505 34 I N 1.323 121.965 120.570 0.120 0.000 2.433 34 I HA 0.496 4.663 4.170 -0.005 0.000 0.292 34 I C 0.287 176.479 176.117 0.124 0.000 1.001 34 I CA -0.714 60.647 61.300 0.102 0.000 1.119 34 I CB 2.492 40.519 38.000 0.045 0.000 1.289 34 I HN 0.592 nan 8.210 nan 0.000 0.438 35 T N 4.428 119.060 114.554 0.130 0.000 2.855 35 T HA 0.692 5.039 4.350 -0.005 0.000 0.281 35 T C -0.455 174.284 174.700 0.064 0.000 1.007 35 T CA -0.756 61.418 62.100 0.123 0.000 1.009 35 T CB 1.742 70.702 68.868 0.153 0.000 0.983 35 T HN 0.182 nan 8.240 nan 0.000 0.455 36 I N 2.488 123.076 120.570 0.031 0.000 2.493 36 I HA 0.657 4.824 4.170 -0.005 0.000 0.298 36 I C -0.216 175.903 176.117 0.003 0.000 0.998 36 I CA -1.195 60.110 61.300 0.007 0.000 1.137 36 I CB 1.574 39.560 38.000 -0.022 0.000 1.310 36 I HN 0.593 nan 8.210 nan 0.000 0.445 37 V N 4.418 124.340 119.914 0.014 0.000 2.962 37 V HA 0.792 4.909 4.120 -0.005 0.000 0.313 37 V C 0.035 176.142 176.094 0.021 0.000 1.099 37 V CA -0.640 61.670 62.300 0.016 0.000 0.971 37 V CB 2.177 34.014 31.823 0.024 0.000 1.028 37 V HN 0.931 nan 8.190 nan 0.000 0.430 38 A N 3.141 125.972 122.820 0.019 0.000 2.498 38 A HA 0.711 5.028 4.320 -0.005 0.000 0.239 38 A C 0.943 178.558 177.584 0.051 0.000 1.068 38 A CA 0.859 52.914 52.037 0.031 0.000 0.766 38 A CB 0.177 19.189 19.000 0.022 0.000 1.003 38 A HN 1.960 nan 8.150 nan 0.000 0.497 39 G N 0.463 109.326 108.800 0.104 0.000 3.249 39 G HA2 -0.006 3.950 3.960 -0.005 0.000 0.124 39 G HA3 -0.006 3.950 3.960 -0.005 0.000 0.124 39 G C 0.821 175.932 174.900 0.352 0.000 1.128 39 G CA 0.467 45.699 45.100 0.219 0.000 1.461 39 G HN 0.498 nan 8.290 nan 0.000 0.683 40 N N 0.546 119.400 118.700 0.258 0.000 2.091 40 N HA -0.059 4.678 4.740 -0.005 0.000 0.193 40 N C 0.868 176.416 175.510 0.064 0.000 1.021 40 N CA 1.379 54.462 53.050 0.056 0.000 0.862 40 N CB -0.005 38.495 38.487 0.023 0.000 1.018 40 N HN 0.355 nan 8.380 nan 0.000 0.429 41 Q N -1.002 118.843 119.800 0.074 0.000 2.683 41 Q HA 0.231 4.567 4.340 -0.005 0.000 0.302 41 Q C -0.403 175.631 176.000 0.057 0.000 1.042 41 Q CA -0.443 55.396 55.803 0.060 0.000 0.773 41 Q CB 1.367 30.123 28.738 0.029 0.000 1.508 41 Q HN 0.249 nan 8.270 nan 0.000 0.459 42 T N -1.169 113.411 114.554 0.042 0.000 2.855 42 T HA 0.057 4.404 4.350 -0.005 0.000 0.314 42 T C 1.334 176.044 174.700 0.016 0.000 1.077 42 T CA -0.299 61.819 62.100 0.030 0.000 1.095 42 T CB 0.337 69.220 68.868 0.024 0.000 0.987 42 T HN 0.497 nan 8.240 nan 0.000 0.546 43 L N 1.520 122.749 121.223 0.010 0.000 2.046 43 L HA -0.084 4.252 4.340 -0.005 0.000 0.208 43 L C 2.406 179.266 176.870 -0.017 0.000 1.077 43 L CA 2.347 57.185 54.840 -0.003 0.000 0.747 43 L CB -1.185 40.871 42.059 -0.005 0.000 0.896 43 L HN 0.931 nan 8.230 nan 0.000 0.432 44 D N -0.511 119.881 120.400 -0.013 0.000 2.149 44 D HA -0.305 4.331 4.640 -0.005 0.000 0.194 44 D C 1.790 178.070 176.300 -0.032 0.000 1.001 44 D CA 2.024 56.010 54.000 -0.022 0.000 0.849 44 D CB -0.369 40.423 40.800 -0.014 0.000 0.939 44 D HN 0.459 nan 8.370 nan 0.000 0.449 45 K N -0.077 120.308 120.400 -0.025 0.000 2.044 45 K HA -0.036 4.281 4.320 -0.005 0.000 0.204 45 K C 2.582 179.152 176.600 -0.050 0.000 1.049 45 K CA 1.532 57.798 56.287 -0.034 0.000 0.945 45 K CB -0.232 32.257 32.500 -0.019 0.000 0.724 45 K HN 0.358 nan 8.250 nan 0.000 0.440 46 T N 0.708 115.241 114.554 -0.035 0.000 2.788 46 T HA -0.141 4.206 4.350 -0.005 0.000 0.268 46 T C 1.901 176.565 174.700 -0.060 0.000 1.044 46 T CA 0.860 62.936 62.100 -0.040 0.000 1.139 46 T CB -0.289 68.573 68.868 -0.010 0.000 0.867 46 T HN 0.027 nan 8.240 nan 0.000 0.454 47 L N 1.213 122.400 121.223 -0.060 0.000 1.976 47 L HA 0.133 4.469 4.340 -0.005 0.000 0.209 47 L C 2.455 179.262 176.870 -0.104 0.000 1.071 47 L CA 1.454 56.248 54.840 -0.076 0.000 0.746 47 L CB -0.878 41.139 42.059 -0.070 0.000 0.890 47 L HN 0.308 nan 8.230 nan 0.000 0.432 48 I N 0.066 120.574 120.570 -0.104 0.000 2.151 48 I HA -0.377 3.790 4.170 -0.005 0.000 0.243 48 I C 2.169 178.166 176.117 -0.200 0.000 1.080 48 I CA 1.485 62.704 61.300 -0.135 0.000 1.339 48 I CB -0.580 37.355 38.000 -0.109 0.000 1.039 48 I HN 0.426 nan 8.210 nan 0.000 0.409 49 N N 1.126 119.717 118.700 -0.182 0.000 2.069 49 N HA -0.149 4.588 4.740 -0.005 0.000 0.191 49 N C 1.879 177.243 175.510 -0.243 0.000 1.031 49 N CA 1.740 54.650 53.050 -0.233 0.000 0.852 49 N CB -0.970 37.424 38.487 -0.155 0.000 1.018 49 N HN 0.451 nan 8.380 nan 0.000 0.423 50 G N 1.317 110.022 108.800 -0.159 0.000 2.421 50 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.216 50 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.216 50 G C 1.692 176.500 174.900 -0.154 0.000 1.171 50 G CA 0.483 45.508 45.100 -0.125 0.000 0.775 50 G HN 0.239 nan 8.290 nan 0.000 0.543 51 L N 0.237 121.358 121.223 -0.170 0.000 2.042 51 L HA -0.126 4.210 4.340 -0.005 0.000 0.210 51 L C 2.696 179.432 176.870 -0.224 0.000 1.076 51 L CA 1.296 56.034 54.840 -0.170 0.000 0.749 51 L CB -0.565 41.402 42.059 -0.154 0.000 0.893 51 L HN 0.293 nan 8.230 nan 0.000 0.432 52 N N -0.671 117.810 118.700 -0.366 0.000 2.104 52 N HA -0.178 4.559 4.740 -0.005 0.000 0.190 52 N C 1.840 177.037 175.510 -0.522 0.000 1.024 52 N CA 1.173 53.848 53.050 -0.626 0.000 0.853 52 N CB -0.026 37.696 38.487 -1.275 0.000 1.008 52 N HN 0.054 nan 8.380 nan 0.000 0.424 53 V N 0.856 120.546 119.914 -0.375 0.000 2.261 53 V HA -0.292 3.825 4.120 -0.005 0.000 0.246 53 V C 2.410 178.478 176.094 -0.044 0.000 1.047 53 V CA 1.388 63.628 62.300 -0.100 0.000 1.015 53 V CB -0.547 31.246 31.823 -0.050 0.000 0.642 53 V HN 0.513 nan 8.190 nan 0.000 0.446 54 C N -0.623 118.639 119.300 -0.064 0.000 2.425 54 C HA -0.203 4.254 4.460 -0.005 0.000 0.277 54 C C 2.823 177.806 174.990 -0.012 0.000 1.280 54 C CA 1.445 60.450 59.018 -0.022 0.000 1.744 54 C CB -1.044 26.673 27.740 -0.038 0.000 1.989 54 C HN 0.668 nan 8.230 nan 0.000 0.491 55 Q N 1.031 120.805 119.800 -0.044 0.000 2.084 55 Q HA -0.230 4.106 4.340 -0.005 0.000 0.202 55 Q C 2.264 178.279 176.000 0.025 0.000 0.978 55 Q CA 1.678 57.469 55.803 -0.020 0.000 0.844 55 Q CB -0.140 28.571 28.738 -0.046 0.000 0.898 55 Q HN 0.675 nan 8.270 nan 0.000 0.426 56 K N -0.104 120.327 120.400 0.053 0.000 2.103 56 K HA -0.040 4.276 4.320 -0.005 0.000 0.204 56 K C 1.662 178.297 176.600 0.058 0.000 1.052 56 K CA 0.801 57.147 56.287 0.098 0.000 0.945 56 K CB 0.097 32.726 32.500 0.216 0.000 0.722 56 K HN 0.252 nan 8.250 nan 0.000 0.443 57 L N 0.937 122.183 121.223 0.037 0.000 2.591 57 L HA 0.087 4.423 4.340 -0.005 0.000 0.228 57 L C -0.334 176.631 176.870 0.158 0.000 1.133 57 L CA 0.260 55.118 54.840 0.030 0.000 0.880 57 L CB -0.183 41.818 42.059 -0.096 0.000 1.033 57 L HN 0.262 nan 8.230 nan 0.000 0.450 58 E N 0.486 120.746 120.200 0.101 0.000 2.360 58 E HA -0.229 4.118 4.350 -0.005 0.000 0.238 58 E C -0.124 176.536 176.600 0.101 0.000 1.186 58 E CA 0.217 56.670 56.400 0.088 0.000 0.719 58 E CB -1.557 28.195 29.700 0.086 0.000 1.236 58 E HN 0.456 nan 8.360 nan 0.000 0.386 59 I N 1.895 122.525 120.570 0.101 0.000 2.337 59 I HA 0.030 4.197 4.170 -0.005 0.000 0.291 59 I C 1.150 177.292 176.117 0.041 0.000 1.046 59 I CA 0.061 61.418 61.300 0.095 0.000 1.324 59 I CB 0.514 38.583 38.000 0.114 0.000 1.409 59 I HN 0.172 nan 8.210 nan 0.000 0.494 60 N N 7.690 126.408 118.700 0.030 0.000 3.229 60 N HA 0.236 4.972 4.740 -0.005 0.000 0.275 60 N C -1.485 174.029 175.510 0.006 0.000 1.225 60 N CA -0.191 52.864 53.050 0.008 0.000 1.119 60 N CB 0.699 39.190 38.487 0.007 0.000 1.392 60 N HN 0.289 nan 8.380 nan 0.000 0.520 61 V N 2.933 122.845 119.914 -0.004 0.000 2.656 61 V HA 0.485 4.602 4.120 -0.005 0.000 0.307 61 V C -2.050 174.007 176.094 -0.061 0.000 1.051 61 V CA -1.556 60.743 62.300 -0.002 0.000 0.893 61 V CB 2.109 33.948 31.823 0.028 0.000 0.999 61 V HN 0.517 nan 8.190 nan 0.000 0.426 62 P HA 0.247 nan 4.420 nan 0.000 0.271 62 P C -1.010 176.073 177.300 -0.361 0.000 1.216 62 P CA 0.017 62.950 63.100 -0.278 0.000 0.776 62 P CB 1.186 32.701 31.700 -0.309 0.000 0.881 63 V N 4.136 123.755 119.914 -0.491 0.000 2.448 63 V HA 0.325 4.441 4.120 -0.005 0.000 0.295 63 V C -0.578 175.176 176.094 -0.567 0.000 1.025 63 V CA -0.478 61.604 62.300 -0.363 0.000 0.859 63 V CB 0.949 32.648 31.823 -0.207 0.000 0.988 63 V HN 0.411 nan 8.190 nan 0.000 0.431 64 Y N 2.196 122.378 120.300 -0.196 0.000 2.393 64 Y HA 0.732 5.279 4.550 -0.006 0.000 0.341 64 Y C 0.503 176.310 175.900 -0.155 0.000 0.988 64 Y CA -0.757 57.231 58.100 -0.187 0.000 1.078 64 Y CB 1.850 40.172 38.460 -0.229 0.000 1.203 64 Y HN 0.699 nan 8.280 nan 0.000 0.453 65 A N 1.896 124.685 122.820 -0.053 0.000 2.328 65 A HA 0.678 4.995 4.320 -0.005 0.000 0.284 65 A C 0.530 177.924 177.584 -0.317 0.000 1.160 65 A CA 0.410 52.365 52.037 -0.135 0.000 0.818 65 A CB 0.003 18.924 19.000 -0.131 0.000 1.087 65 A HN 0.949 nan 8.150 nan 0.000 0.504 66 G N 1.310 109.953 108.800 -0.261 0.000 3.310 66 G HA2 0.484 4.441 3.960 -0.005 0.000 0.176 66 G HA3 0.484 4.441 3.960 -0.005 0.000 0.176 66 G C 0.032 174.865 174.900 -0.113 0.000 1.307 66 G CA -0.653 44.255 45.100 -0.321 0.000 0.935 66 G HN 0.534 nan 8.290 nan 0.000 0.628 67 M N 2.561 122.206 119.600 0.076 0.000 2.184 67 M HA 0.209 4.686 4.480 -0.005 0.000 0.351 67 M C -1.635 174.696 176.300 0.051 0.000 1.395 67 M CA -2.234 53.135 55.300 0.114 0.000 1.117 67 M CB 1.196 33.851 32.600 0.091 0.000 1.708 67 M HN 0.223 nan 8.290 nan 0.000 0.468 68 P HA 0.020 nan 4.420 nan 0.000 0.245 68 P C -0.194 177.119 177.300 0.021 0.000 1.206 68 P CA 0.771 63.888 63.100 0.029 0.000 0.781 68 P CB 0.763 32.482 31.700 0.032 0.000 0.994 69 Q N -0.140 119.671 119.800 0.019 0.000 2.456 69 Q HA 0.409 4.746 4.340 -0.005 0.000 0.284 69 Q C -2.799 173.194 176.000 -0.012 0.000 1.061 69 Q CA -2.098 53.706 55.803 0.001 0.000 0.799 69 Q CB 2.218 30.958 28.738 0.003 0.000 1.445 69 Q HN -0.016 nan 8.270 nan 0.000 0.411 70 P HA 0.164 nan 4.420 nan 0.000 0.274 70 P C 0.869 178.149 177.300 -0.034 0.000 1.256 70 P CA -0.175 62.893 63.100 -0.053 0.000 0.795 70 P CB 0.532 32.175 31.700 -0.096 0.000 1.038 71 I N -2.447 118.103 120.570 -0.033 0.000 2.676 71 I HA -0.042 4.125 4.170 -0.005 0.000 0.259 71 I C 1.692 177.799 176.117 -0.016 0.000 1.194 71 I CA 1.570 62.859 61.300 -0.020 0.000 1.473 71 I CB -0.217 37.773 38.000 -0.017 0.000 1.096 71 I HN 0.177 nan 8.210 nan 0.000 0.443 72 M N 0.735 120.324 119.600 -0.019 0.000 1.905 72 M HA 0.210 4.687 4.480 -0.005 0.000 0.222 72 M C 0.587 176.882 176.300 -0.008 0.000 1.280 72 M CA -0.115 55.181 55.300 -0.008 0.000 0.985 72 M CB 0.695 33.298 32.600 0.006 0.000 1.689 72 M HN 0.189 nan 8.290 nan 0.000 0.600 73 R N 1.429 121.922 120.500 -0.013 0.000 2.637 73 R HA 0.255 4.591 4.340 -0.005 0.000 0.269 73 R C -0.152 176.128 176.300 -0.033 0.000 1.089 73 R CA -0.379 55.716 56.100 -0.009 0.000 1.177 73 R CB 0.276 30.575 30.300 -0.003 0.000 1.091 73 R HN 0.187 nan 8.270 nan 0.000 0.540 74 Q N 1.412 121.195 119.800 -0.028 0.000 2.289 74 Q HA -0.078 4.259 4.340 -0.005 0.000 0.273 74 Q C -0.513 175.460 176.000 -0.046 0.000 1.029 74 Q CA 0.200 55.988 55.803 -0.025 0.000 0.896 74 Q CB 0.813 29.545 28.738 -0.010 0.000 1.182 74 Q HN 0.581 nan 8.270 nan 0.000 0.385 75 Q N 3.979 123.759 119.800 -0.033 0.000 2.286 75 Q HA 0.134 4.471 4.340 -0.005 0.000 0.290 75 Q C -0.661 175.329 176.000 -0.017 0.000 1.049 75 Q CA 0.072 55.852 55.803 -0.038 0.000 0.923 75 Q CB 0.368 29.101 28.738 -0.009 0.000 1.183 75 Q HN 0.666 nan 8.270 nan 0.000 0.383 76 I N 1.374 121.919 120.570 -0.042 0.000 2.693 76 I HA 0.718 4.885 4.170 -0.005 0.000 0.303 76 I C -0.443 175.745 176.117 0.118 0.000 1.025 76 I CA -1.243 60.080 61.300 0.038 0.000 1.086 76 I CB 1.705 39.693 38.000 -0.019 0.000 1.268 76 I HN 0.449 nan 8.210 nan 0.000 0.440 77 V N 1.678 121.718 119.914 0.210 0.000 3.166 77 V HA 0.972 5.089 4.120 -0.005 0.000 0.317 77 V C 0.085 176.357 176.094 0.297 0.000 1.136 77 V CA -0.631 61.824 62.300 0.259 0.000 1.035 77 V CB 1.344 33.259 31.823 0.154 0.000 1.110 77 V HN 1.074 nan 8.190 nan 0.000 0.450 78 A N 1.841 124.692 122.820 0.051 0.000 2.318 78 A HA 0.866 5.183 4.320 -0.005 0.000 0.324 78 A C -0.573 177.025 177.584 0.022 0.000 1.170 78 A CA -0.126 51.889 52.037 -0.037 0.000 0.810 78 A CB 0.484 19.139 19.000 -0.575 0.000 1.198 78 A HN 1.278 nan 8.150 nan 0.000 0.484 86 G N 1.398 110.188 108.800 -0.017 0.000 2.159 86 G HA2 0.007 3.963 3.960 -0.005 0.000 0.227 86 G HA3 0.007 3.963 3.960 -0.005 0.000 0.227 86 G C 0.018 174.764 174.900 -0.256 0.000 0.986 86 G CA 0.160 45.236 45.100 -0.039 0.000 0.651 86 G HN 1.546 nan 8.290 nan 0.000 0.523 87 L N 1.145 122.154 121.223 -0.356 0.000 2.742 87 L HA 0.420 4.757 4.340 -0.005 0.000 0.317 87 L C -0.435 176.241 176.870 -0.324 0.000 1.306 87 L CA -1.035 53.375 54.840 -0.717 0.000 0.692 87 L CB -0.064 41.781 42.059 -0.356 0.000 1.065 87 L HN 0.073 nan 8.230 nan 0.000 0.538 88 D N 0.506 120.795 120.400 -0.185 0.000 2.455 88 D HA 0.598 5.235 4.640 -0.005 0.000 0.241 88 D C 1.152 176.955 176.300 -0.828 0.000 1.138 88 D CA 1.765 55.467 54.000 -0.497 0.000 0.877 88 D CB 1.218 41.625 40.800 -0.656 0.000 1.187 88 D HN 0.564 nan 8.370 nan 0.000 0.451 89 G N 2.104 110.531 108.800 -0.622 0.000 3.826 89 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.194 89 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.194 89 G C -2.322 172.420 174.900 -0.263 0.000 2.087 89 G CA -0.569 44.279 45.100 -0.420 0.000 1.230 89 G HN 0.548 nan 8.290 nan 0.000 0.393 90 P HA 0.621 nan 4.420 nan 0.000 0.277 90 P C -0.724 176.214 177.300 -0.604 0.000 1.240 90 P CA -0.175 62.642 63.100 -0.473 0.000 0.798 90 P CB 2.260 33.563 31.700 -0.662 0.000 0.979 91 V N 3.109 122.706 119.914 -0.527 0.000 2.370 91 V HA 0.295 4.412 4.120 -0.005 0.000 0.283 91 V C -0.070 175.763 176.094 -0.434 0.000 1.023 91 V CA -0.292 61.782 62.300 -0.377 0.000 0.857 91 V CB 0.236 31.950 31.823 -0.183 0.000 0.985 91 V HN 0.352 nan 8.190 nan 0.000 0.443 92 F N 2.432 122.351 119.950 -0.052 0.000 2.399 92 F HA 0.517 5.041 4.527 -0.006 0.000 0.328 92 F C 0.935 176.713 175.800 -0.036 0.000 1.084 92 F CA -0.770 57.202 58.000 -0.046 0.000 1.053 92 F CB 0.808 39.777 39.000 -0.053 0.000 1.209 92 F HN 0.386 nan 8.300 nan 0.000 0.502 93 E N 1.499 121.801 120.200 0.170 0.000 2.397 93 E HA 0.188 4.534 4.350 -0.005 0.000 0.254 93 E C -2.189 174.456 176.600 0.074 0.000 1.231 93 E CA -1.505 54.946 56.400 0.085 0.000 0.954 93 E CB -0.246 29.489 29.700 0.058 0.000 1.024 93 E HN 0.247 nan 8.360 nan 0.000 0.481 94 P HA -0.015 nan 4.420 nan 0.000 0.265 94 P C -0.387 176.913 177.300 -0.000 0.000 1.193 94 P CA -0.172 62.937 63.100 0.016 0.000 0.765 94 P CB 0.243 31.947 31.700 0.007 0.000 0.823 95 L N 3.919 125.129 121.223 -0.023 0.000 2.361 95 L HA 0.206 4.543 4.340 -0.005 0.000 0.278 95 L C 1.144 177.988 176.870 -0.043 0.000 1.113 95 L CA 0.965 55.775 54.840 -0.050 0.000 0.849 95 L CB 0.102 42.113 42.059 -0.080 0.000 1.155 95 L HN 0.550 nan 8.230 nan 0.000 0.452 96 T N 1.076 115.604 114.554 -0.042 0.000 2.975 96 T HA 0.302 4.649 4.350 -0.005 0.000 0.257 96 T C 0.841 175.512 174.700 -0.048 0.000 1.003 96 T CA -0.388 61.690 62.100 -0.038 0.000 0.932 96 T CB 0.078 68.931 68.868 -0.025 0.000 1.087 96 T HN 0.389 nan 8.240 nan 0.000 0.512 97 R N 2.889 123.351 120.500 -0.062 0.000 2.390 97 R HA 0.446 4.783 4.340 -0.005 0.000 0.291 97 R C 0.031 176.279 176.300 -0.086 0.000 1.070 97 R CA -0.030 56.026 56.100 -0.074 0.000 1.014 97 R CB 0.799 31.049 30.300 -0.083 0.000 1.007 97 R HN 0.682 nan 8.270 nan 0.000 0.466 98 Q N 0.841 120.585 119.800 -0.092 0.000 2.359 98 Q HA 0.706 5.043 4.340 -0.005 0.000 0.275 98 Q C -0.665 175.253 176.000 -0.136 0.000 1.082 98 Q CA -1.106 54.637 55.803 -0.099 0.000 0.849 98 Q CB 1.522 30.212 28.738 -0.079 0.000 1.377 98 Q HN 0.575 nan 8.270 nan 0.000 0.452 99 A N 1.276 124.012 122.820 -0.140 0.000 2.366 99 A HA 0.187 4.504 4.320 -0.005 0.000 0.249 99 A C 0.098 177.557 177.584 -0.208 0.000 1.084 99 A CA -0.463 51.460 52.037 -0.191 0.000 0.794 99 A CB 0.193 19.104 19.000 -0.149 0.000 1.034 99 A HN 0.645 nan 8.150 nan 0.000 0.491 100 E N 0.561 120.559 120.200 -0.337 0.000 2.409 100 E HA 0.079 4.426 4.350 -0.005 0.000 0.257 100 E C 1.437 177.981 176.600 -0.095 0.000 1.150 100 E CA 0.722 56.960 56.400 -0.271 0.000 0.942 100 E CB 0.446 29.819 29.700 -0.545 0.000 0.979 100 E HN 0.724 nan 8.360 nan 0.000 0.447 101 S N -0.160 115.534 115.700 -0.011 0.000 2.436 101 S HA -0.043 4.424 4.470 -0.005 0.000 0.228 101 S C 0.897 175.559 174.600 0.103 0.000 1.014 101 S CA 0.324 58.546 58.200 0.037 0.000 0.950 101 S CB -0.119 63.102 63.200 0.036 0.000 0.784 101 S HN 0.356 nan 8.310 nan 0.000 0.504 102 T N 3.466 118.129 114.554 0.182 0.000 2.870 102 T HA 0.107 4.454 4.350 -0.005 0.000 0.300 102 T C -0.055 174.811 174.700 0.276 0.000 0.989 102 T CA -0.207 62.035 62.100 0.237 0.000 1.139 102 T CB 0.203 69.236 68.868 0.276 0.000 0.920 102 T HN 0.359 nan 8.240 nan 0.000 0.537 103 H N 2.160 121.306 119.070 0.128 0.000 2.897 103 H HA 0.155 4.708 4.556 -0.006 0.000 0.347 103 H C 1.301 176.696 175.328 0.111 0.000 1.068 103 H CA 0.176 56.288 56.048 0.107 0.000 1.426 103 H CB 0.790 30.589 29.762 0.062 0.000 1.410 103 H HN 0.778 nan 8.280 nan 0.000 0.597 104 A N 5.024 127.867 122.820 0.038 0.000 1.940 104 A HA -0.147 4.170 4.320 -0.005 0.000 0.219 104 A C 2.613 180.323 177.584 0.211 0.000 1.176 104 A CA 1.623 53.735 52.037 0.125 0.000 0.631 104 A CB -0.657 18.378 19.000 0.059 0.000 0.814 104 A HN 0.558 nan 8.150 nan 0.000 0.446 105 V N 0.121 120.262 119.914 0.378 0.000 2.295 105 V HA -0.286 3.830 4.120 -0.005 0.000 0.246 105 V C 2.544 178.689 176.094 0.086 0.000 1.049 105 V CA 2.466 64.880 62.300 0.190 0.000 1.024 105 V CB -0.658 31.238 31.823 0.122 0.000 0.648 105 V HN 0.723 nan 8.190 nan 0.000 0.447 106 K N -0.674 119.792 120.400 0.110 0.000 2.057 106 K HA -0.247 4.070 4.320 -0.005 0.000 0.207 106 K C 2.280 178.881 176.600 0.001 0.000 1.049 106 K CA 1.902 58.214 56.287 0.041 0.000 0.931 106 K CB -0.414 32.123 32.500 0.063 0.000 0.714 106 K HN 0.527 nan 8.250 nan 0.000 0.440 107 Y N 1.326 121.544 120.300 -0.136 0.000 2.165 107 Y HA -0.208 4.338 4.550 -0.006 0.000 0.286 107 Y C 1.670 177.438 175.900 -0.219 0.000 1.155 107 Y CA 1.705 59.622 58.100 -0.305 0.000 1.164 107 Y CB -0.182 37.794 38.460 -0.807 0.000 0.978 107 Y HN 0.036 nan 8.280 nan 0.000 0.513 108 I N -0.123 120.269 120.570 -0.296 0.000 2.179 108 I HA -0.337 3.829 4.170 -0.005 0.000 0.242 108 I C 2.394 178.356 176.117 -0.259 0.000 1.088 108 I CA 1.669 62.781 61.300 -0.314 0.000 1.357 108 I CB -0.417 37.528 38.000 -0.092 0.000 1.051 108 I HN 0.250 nan 8.210 nan 0.000 0.409 109 I N 0.629 121.105 120.570 -0.157 0.000 2.127 109 I HA -0.340 3.827 4.170 -0.005 0.000 0.241 109 I C 2.139 178.173 176.117 -0.140 0.000 1.075 109 I CA 1.569 62.798 61.300 -0.117 0.000 1.334 109 I CB -0.539 37.419 38.000 -0.070 0.000 1.040 109 I HN 0.249 nan 8.210 nan 0.000 0.405 110 D N 0.367 120.674 120.400 -0.156 0.000 2.117 110 D HA -0.141 4.496 4.640 -0.005 0.000 0.197 110 D C 2.234 178.429 176.300 -0.175 0.000 0.987 110 D CA 1.670 55.591 54.000 -0.132 0.000 0.829 110 D CB -0.459 40.285 40.800 -0.094 0.000 0.961 110 D HN 0.287 nan 8.370 nan 0.000 0.460 111 T N 1.017 115.383 114.554 -0.314 0.000 2.777 111 T HA -0.045 4.302 4.350 -0.005 0.000 0.266 111 T C 2.251 176.832 174.700 -0.198 0.000 1.040 111 T CA 0.522 62.433 62.100 -0.315 0.000 1.141 111 T CB -0.258 68.244 68.868 -0.610 0.000 0.868 111 T HN 0.101 nan 8.240 nan 0.000 0.444 112 L N 0.279 121.387 121.223 -0.192 0.000 2.017 112 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 112 L C 2.761 179.579 176.870 -0.087 0.000 1.073 112 L CA 0.933 55.700 54.840 -0.121 0.000 0.745 112 L CB -0.522 41.472 42.059 -0.109 0.000 0.894 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 M N -0.529 119.019 119.600 -0.086 0.000 2.159 113 M HA -0.132 4.344 4.480 -0.005 0.000 0.263 113 M C 2.280 178.550 176.300 -0.049 0.000 1.063 113 M CA 1.747 57.012 55.300 -0.059 0.000 1.110 113 M CB -1.271 31.297 32.600 -0.054 0.000 1.374 113 M HN 0.279 nan 8.290 nan 0.000 0.411 114 A N -0.012 122.775 122.820 -0.056 0.000 2.251 114 A HA 0.113 4.430 4.320 -0.005 0.000 0.209 114 A C 1.364 178.927 177.584 -0.035 0.000 1.187 114 A CA 0.451 52.464 52.037 -0.040 0.000 0.823 114 A CB -0.436 18.542 19.000 -0.038 0.000 0.846 114 A HN 0.508 nan 8.150 nan 0.000 0.486 115 S N -0.516 115.158 115.700 -0.044 0.000 2.655 115 S HA 0.291 4.758 4.470 -0.005 0.000 0.265 115 S C -0.143 174.443 174.600 -0.023 0.000 1.240 115 S CA -0.276 57.904 58.200 -0.033 0.000 0.986 115 S CB 0.666 63.841 63.200 -0.042 0.000 0.985 115 S HN 0.185 nan 8.310 nan 0.000 0.562 116 D N -0.023 120.368 120.400 -0.016 0.000 2.395 116 D HA 0.295 4.931 4.640 -0.005 0.000 0.226 116 D C 1.274 177.567 176.300 -0.011 0.000 1.146 116 D CA 0.782 54.776 54.000 -0.011 0.000 0.830 116 D CB -0.215 40.582 40.800 -0.006 0.000 0.958 116 D HN 0.952 nan 8.370 nan 0.000 0.501 117 G N 2.337 111.127 108.800 -0.016 0.000 2.148 117 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.254 117 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.254 117 G C 0.554 175.448 174.900 -0.010 0.000 0.981 117 G CA 0.481 45.572 45.100 -0.015 0.000 0.670 117 G HN 0.414 nan 8.290 nan 0.000 0.528 118 D N -0.343 120.053 120.400 -0.006 0.000 2.363 118 D HA 0.242 4.879 4.640 -0.005 0.000 0.214 118 D C 0.915 177.218 176.300 0.005 0.000 1.093 118 D CA -0.346 53.655 54.000 0.002 0.000 0.837 118 D CB 0.059 40.862 40.800 0.005 0.000 0.948 118 D HN 0.471 nan 8.370 nan 0.000 0.507 119 I N 0.728 121.297 120.570 -0.003 0.000 2.385 119 I HA 0.204 4.371 4.170 -0.005 0.000 0.294 119 I C 0.042 176.161 176.117 0.004 0.000 0.988 119 I CA -0.329 60.972 61.300 0.001 0.000 1.265 119 I CB 1.741 39.731 38.000 -0.017 0.000 1.388 119 I HN -0.257 nan 8.210 nan 0.000 0.480 120 T N 6.794 121.359 114.554 0.019 0.000 2.794 120 T HA 0.527 4.874 4.350 -0.005 0.000 0.280 120 T C -0.134 174.580 174.700 0.024 0.000 0.987 120 T CA -0.562 61.552 62.100 0.023 0.000 0.993 120 T CB 0.965 69.861 68.868 0.046 0.000 0.939 120 T HN 0.260 nan 8.240 nan 0.000 0.449 121 L N 2.902 124.130 121.223 0.009 0.000 2.326 121 L HA 0.559 4.895 4.340 -0.005 0.000 0.278 121 L C -0.319 176.564 176.870 0.022 0.000 1.092 121 L CA -0.870 53.978 54.840 0.013 0.000 0.810 121 L CB 1.105 43.159 42.059 -0.008 0.000 1.153 121 L HN 0.352 nan 8.230 nan 0.000 0.439 122 V N 3.714 123.652 119.914 0.040 0.000 2.315 122 V HA 0.254 4.371 4.120 -0.005 0.000 0.265 122 V C -2.364 173.759 176.094 0.049 0.000 1.019 122 V CA -1.419 60.910 62.300 0.048 0.000 0.824 122 V CB 0.959 32.826 31.823 0.072 0.000 1.072 122 V HN 0.592 nan 8.190 nan 0.000 0.448 123 P HA 0.255 nan 4.420 nan 0.000 0.287 123 P C 0.351 177.679 177.300 0.046 0.000 1.294 123 P CA -0.056 63.065 63.100 0.034 0.000 0.776 123 P CB 1.483 33.191 31.700 0.012 0.000 0.889 124 V N 0.848 120.799 119.914 0.062 0.000 3.078 124 V HA 0.653 4.770 4.120 -0.005 0.000 0.344 124 V C 0.338 176.486 176.094 0.090 0.000 1.409 124 V CA 0.120 62.467 62.300 0.079 0.000 1.146 124 V CB 0.360 32.240 31.823 0.095 0.000 1.126 124 V HN 0.512 nan 8.190 nan 0.000 0.513 125 G N 0.137 108.982 108.800 0.074 0.000 3.176 125 G HA2 0.728 4.685 3.960 -0.005 0.000 0.272 125 G HA3 0.728 4.685 3.960 -0.005 0.000 0.272 125 G C -3.298 171.622 174.900 0.032 0.000 1.349 125 G CA -1.952 43.198 45.100 0.082 0.000 0.953 125 G HN 0.174 nan 8.290 nan 0.000 0.559 126 P HA 0.165 nan 4.420 nan 0.000 0.268 126 P C 0.405 177.682 177.300 -0.037 0.000 1.208 126 P CA -0.010 63.040 63.100 -0.084 0.000 0.777 126 P CB 0.692 32.303 31.700 -0.147 0.000 0.875 127 L N 0.865 122.063 121.223 -0.041 0.000 2.629 127 L HA 0.012 4.348 4.340 -0.005 0.000 0.230 127 L C 1.766 178.627 176.870 -0.014 0.000 1.151 127 L CA 0.354 55.184 54.840 -0.015 0.000 0.924 127 L CB -0.545 41.514 42.059 -0.001 0.000 1.137 127 L HN 0.352 nan 8.230 nan 0.000 0.457 128 S N 0.407 116.094 115.700 -0.021 0.000 2.359 128 S HA -0.202 4.264 4.470 -0.005 0.000 0.223 128 S C 1.702 176.311 174.600 0.015 0.000 1.039 128 S CA 1.668 59.862 58.200 -0.010 0.000 1.042 128 S CB -0.270 62.923 63.200 -0.012 0.000 0.915 128 S HN 0.542 nan 8.310 nan 0.000 0.439 129 N N 1.394 120.112 118.700 0.030 0.000 2.149 129 N HA -0.029 4.708 4.740 -0.005 0.000 0.188 129 N C 1.597 177.125 175.510 0.031 0.000 1.019 129 N CA 0.996 54.078 53.050 0.053 0.000 0.857 129 N CB -0.453 38.072 38.487 0.063 0.000 0.997 129 N HN 0.314 nan 8.380 nan 0.000 0.426 130 I N 0.988 121.566 120.570 0.013 0.000 2.233 130 I HA -0.093 4.074 4.170 -0.005 0.000 0.243 130 I C 2.327 178.439 176.117 -0.009 0.000 1.093 130 I CA 0.615 61.913 61.300 -0.003 0.000 1.380 130 I CB -1.630 36.360 38.000 -0.016 0.000 1.067 130 I HN -0.011 nan 8.210 nan 0.000 0.413 131 A N 0.885 123.701 122.820 -0.007 0.000 1.902 131 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 131 A C 2.560 180.140 177.584 -0.007 0.000 1.181 131 A CA 1.811 53.843 52.037 -0.008 0.000 0.623 131 A CB -0.950 18.046 19.000 -0.006 0.000 0.818 131 A HN 0.244 nan 8.150 nan 0.000 0.443 132 V N -0.213 119.700 119.914 -0.003 0.000 2.358 132 V HA -0.209 3.907 4.120 -0.005 0.000 0.246 132 V C 3.043 179.129 176.094 -0.012 0.000 1.047 132 V CA 1.837 64.132 62.300 -0.007 0.000 1.035 132 V CB -1.214 30.609 31.823 -0.000 0.000 0.658 132 V HN 0.608 nan 8.190 nan 0.000 0.452 133 A N -0.553 122.263 122.820 -0.007 0.000 1.933 133 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 133 A C 2.246 179.816 177.584 -0.024 0.000 1.175 133 A CA 2.140 54.167 52.037 -0.017 0.000 0.628 133 A CB -0.486 18.504 19.000 -0.016 0.000 0.814 133 A HN 0.493 nan 8.150 nan 0.000 0.444 134 M N -1.318 118.269 119.600 -0.022 0.000 2.159 134 M HA -0.114 4.363 4.480 -0.005 0.000 0.263 134 M C 2.149 178.438 176.300 -0.019 0.000 1.063 134 M CA 1.154 56.440 55.300 -0.023 0.000 1.110 134 M CB -0.186 32.401 32.600 -0.022 0.000 1.374 134 M HN 0.215 nan 8.290 nan 0.000 0.411 135 R N -0.518 119.972 120.500 -0.017 0.000 2.210 135 R HA 0.114 4.450 4.340 -0.005 0.000 0.203 135 R C 1.856 178.145 176.300 -0.018 0.000 1.010 135 R CA 0.727 56.819 56.100 -0.015 0.000 1.008 135 R CB -0.528 29.765 30.300 -0.011 0.000 0.923 135 R HN 0.456 nan 8.270 nan 0.000 0.469 136 M N 0.046 119.633 119.600 -0.023 0.000 2.288 136 M HA -0.084 4.393 4.480 -0.005 0.000 0.266 136 M C 0.038 176.323 176.300 -0.026 0.000 1.072 136 M CA 1.382 56.666 55.300 -0.027 0.000 1.132 136 M CB 0.469 33.048 32.600 -0.034 0.000 1.386 136 M HN -0.185 nan 8.290 nan 0.000 0.432 137 Q N -0.070 119.714 119.800 -0.027 0.000 3.021 137 Q HA 0.306 4.642 4.340 -0.005 0.000 0.234 137 Q C -2.425 173.560 176.000 -0.026 0.000 0.930 137 Q CA -1.814 53.973 55.803 -0.027 0.000 0.714 137 Q CB 1.059 29.777 28.738 -0.033 0.000 1.325 137 Q HN 0.034 nan 8.270 nan 0.000 0.473 138 P HA -0.074 nan 4.420 nan 0.000 0.225 138 P C 0.619 177.906 177.300 -0.021 0.000 1.148 138 P CA 1.225 64.313 63.100 -0.020 0.000 0.779 138 P CB 0.297 31.989 31.700 -0.014 0.000 0.780 139 A N 0.255 123.061 122.820 -0.022 0.000 2.178 139 A HA -0.144 4.172 4.320 -0.005 0.000 0.218 139 A C 1.968 179.535 177.584 -0.029 0.000 1.157 139 A CA 0.999 53.022 52.037 -0.023 0.000 0.689 139 A CB -1.499 17.487 19.000 -0.023 0.000 0.787 139 A HN 0.391 nan 8.150 nan 0.000 0.465 140 I N -3.329 117.221 120.570 -0.034 0.000 2.676 140 I HA -0.133 4.034 4.170 -0.005 0.000 0.259 140 I C 1.886 177.981 176.117 -0.036 0.000 1.194 140 I CA 0.814 62.089 61.300 -0.041 0.000 1.473 140 I CB -0.382 37.587 38.000 -0.051 0.000 1.096 140 I HN 0.193 nan 8.210 nan 0.000 0.443 141 L N 1.729 122.934 121.223 -0.030 0.000 1.971 141 L HA -0.105 4.232 4.340 -0.005 0.000 0.215 141 L C 0.128 176.982 176.870 -0.026 0.000 1.072 141 L CA 1.854 56.677 54.840 -0.028 0.000 0.758 141 L CB -2.360 39.685 42.059 -0.023 0.000 0.889 141 L HN 0.297 nan 8.230 nan 0.000 0.433 142 P HA -0.134 nan 4.420 nan 0.000 0.226 142 P C 1.110 178.398 177.300 -0.020 0.000 1.153 142 P CA 1.122 64.211 63.100 -0.018 0.000 0.777 142 P CB -0.053 31.638 31.700 -0.015 0.000 0.794 143 K N -0.256 120.128 120.400 -0.026 0.000 2.432 143 K HA 0.120 4.436 4.320 -0.005 0.000 0.196 143 K C 1.014 177.596 176.600 -0.030 0.000 1.038 143 K CA 0.106 56.376 56.287 -0.029 0.000 0.986 143 K CB -0.120 32.358 32.500 -0.037 0.000 0.782 143 K HN 0.319 nan 8.250 nan 0.000 0.485 144 I N 1.720 122.272 120.570 -0.030 0.000 2.352 144 I HA 0.097 4.263 4.170 -0.005 0.000 0.290 144 I C 1.772 177.877 176.117 -0.020 0.000 1.036 144 I CA -0.142 61.140 61.300 -0.029 0.000 1.336 144 I CB 1.116 39.094 38.000 -0.036 0.000 1.407 144 I HN -0.013 nan 8.210 nan 0.000 0.497 145 R N 4.925 125.418 120.500 -0.012 0.000 2.066 145 R HA 0.015 4.352 4.340 -0.005 0.000 0.232 145 R C 0.447 176.747 176.300 0.001 0.000 1.131 145 R CA 1.429 57.528 56.100 -0.002 0.000 0.955 145 R CB 0.362 30.667 30.300 0.007 0.000 0.851 145 R HN 0.771 nan 8.270 nan 0.000 0.432 146 E N -1.108 119.092 120.200 -0.000 0.000 2.401 146 E HA 0.313 4.660 4.350 -0.005 0.000 0.280 146 E C -1.692 174.898 176.600 -0.016 0.000 1.039 146 E CA -0.664 55.735 56.400 -0.002 0.000 0.814 146 E CB 1.494 31.212 29.700 0.032 0.000 1.275 146 E HN 0.123 nan 8.360 nan 0.000 0.448 147 I N 2.582 123.126 120.570 -0.044 0.000 2.418 147 I HA 0.344 4.511 4.170 -0.005 0.000 0.287 147 I C -0.858 175.216 176.117 -0.071 0.000 1.008 147 I CA -0.983 60.280 61.300 -0.061 0.000 1.104 147 I CB 1.820 39.754 38.000 -0.111 0.000 1.264 147 I HN 0.178 nan 8.210 nan 0.000 0.438 148 V N 7.257 127.149 119.914 -0.037 0.000 2.313 148 V HA 0.402 4.518 4.120 -0.005 0.000 0.278 148 V C -0.214 175.859 176.094 -0.034 0.000 1.017 148 V CA -0.574 61.694 62.300 -0.053 0.000 0.823 148 V CB 1.156 32.987 31.823 0.014 0.000 1.010 148 V HN 0.520 nan 8.190 nan 0.000 0.443 149 L N 2.480 123.670 121.223 -0.054 0.000 2.342 149 L HA 0.803 5.139 4.340 -0.005 0.000 0.271 149 L C -0.483 176.395 176.870 0.013 0.000 1.008 149 L CA -0.682 54.150 54.840 -0.014 0.000 0.818 149 L CB 1.788 43.830 42.059 -0.028 0.000 1.296 149 L HN 0.480 nan 8.230 nan 0.000 0.427 150 M N 2.624 122.250 119.600 0.043 0.000 2.113 150 M HA 0.761 5.237 4.480 -0.005 0.000 0.352 150 M C -0.215 176.124 176.300 0.065 0.000 1.170 150 M CA 0.148 55.485 55.300 0.062 0.000 1.053 150 M CB 0.094 32.747 32.600 0.088 0.000 1.601 150 M HN 1.062 nan 8.290 nan 0.000 0.459 151 G N 2.330 111.169 108.800 0.066 0.000 2.361 151 G HA2 0.498 4.454 3.960 -0.005 0.000 0.299 151 G HA3 0.498 4.454 3.960 -0.005 0.000 0.299 151 G C -0.625 174.312 174.900 0.061 0.000 1.544 151 G CA 0.280 45.418 45.100 0.064 0.000 0.860 151 G HN 1.219 nan 8.290 nan 0.000 0.610 152 G N -0.967 107.846 108.800 0.021 0.000 2.828 152 G HA2 0.524 4.480 3.960 -0.005 0.000 0.463 152 G HA3 0.524 4.480 3.960 -0.005 0.000 0.463 152 G C 0.066 174.955 174.900 -0.019 0.000 1.394 152 G CA 0.802 45.893 45.100 -0.016 0.000 0.862 152 G HN 2.776 nan 8.290 nan 0.000 0.540 153 A N -1.352 121.446 122.820 -0.037 0.000 2.532 153 A HA 0.756 5.072 4.320 -0.005 0.000 0.296 153 A C -0.066 177.497 177.584 -0.035 0.000 1.058 153 A CA 0.499 52.492 52.037 -0.073 0.000 0.729 153 A CB 0.569 19.510 19.000 -0.098 0.000 1.285 153 A HN 2.246 nan 8.150 nan 0.000 0.396 154 Y N 1.141 121.425 120.300 -0.026 0.000 2.475 154 Y HA 0.436 4.981 4.550 -0.008 0.000 0.289 154 Y C 1.152 177.040 175.900 -0.021 0.000 1.121 154 Y CA 0.776 58.858 58.100 -0.030 0.000 1.257 154 Y CB -0.322 38.125 38.460 -0.020 0.000 1.026 154 Y HN 0.662 nan 8.280 nan 0.000 0.555 155 G N 0.376 109.045 108.800 -0.219 0.000 3.441 155 G HA2 0.269 4.226 3.960 -0.005 0.000 0.195 155 G HA3 0.269 4.226 3.960 -0.005 0.000 0.195 155 G C -0.605 174.239 174.900 -0.093 0.000 1.633 155 G CA -0.261 44.763 45.100 -0.127 0.000 0.895 155 G HN 0.146 nan 8.290 nan 0.000 0.654 156 T N 0.797 115.291 114.554 -0.100 0.000 2.869 156 T HA 0.519 4.865 4.350 -0.005 0.000 0.295 156 T C 0.796 175.453 174.700 -0.072 0.000 0.987 156 T CA 0.207 62.265 62.100 -0.070 0.000 1.109 156 T CB 1.197 70.031 68.868 -0.057 0.000 0.932 156 T HN 0.593 nan 8.240 nan 0.000 0.518 157 G N 1.924 110.688 108.800 -0.059 0.000 2.553 157 G HA2 0.276 4.233 3.960 -0.005 0.000 0.278 157 G HA3 0.276 4.233 3.960 -0.005 0.000 0.278 157 G C 0.775 175.655 174.900 -0.034 0.000 1.349 157 G CA -0.521 44.550 45.100 -0.048 0.000 1.037 157 G HN 0.713 nan 8.290 nan 0.000 0.508 158 N N -1.991 116.707 118.700 -0.002 0.000 2.742 158 N HA 0.060 4.797 4.740 -0.005 0.000 0.233 158 N C 1.617 177.136 175.510 0.015 0.000 1.033 158 N CA 0.251 53.308 53.050 0.011 0.000 0.993 158 N CB -0.382 38.122 38.487 0.030 0.000 1.544 158 N HN 0.354 nan 8.380 nan 0.000 0.459 159 F N 2.070 121.980 119.950 -0.067 0.000 2.171 159 F HA 0.066 4.588 4.527 -0.008 0.000 0.300 159 F C 0.947 176.611 175.800 -0.227 0.000 1.090 159 F CA 1.479 59.429 58.000 -0.082 0.000 1.293 159 F CB 0.013 39.031 39.000 0.029 0.000 1.013 159 F HN 0.306 nan 8.300 nan 0.000 0.486 160 T N -4.343 110.122 114.554 -0.149 0.000 2.864 160 T HA 0.374 4.720 4.350 -0.005 0.000 0.289 160 T C -2.070 172.554 174.700 -0.127 0.000 1.082 160 T CA -1.836 60.139 62.100 -0.207 0.000 1.009 160 T CB 1.415 70.078 68.868 -0.343 0.000 1.234 160 T HN -0.350 nan 8.240 nan 0.000 0.526 161 P HA 0.034 nan 4.420 nan 0.000 0.219 161 P C 1.301 178.565 177.300 -0.060 0.000 1.146 161 P CA 0.845 63.906 63.100 -0.066 0.000 0.808 161 P CB 0.053 31.725 31.700 -0.048 0.000 0.779 162 S N -1.792 113.866 115.700 -0.069 0.000 2.483 162 S HA 0.346 4.813 4.470 -0.005 0.000 0.221 162 S C 0.911 175.475 174.600 -0.060 0.000 1.030 162 S CA 0.153 58.324 58.200 -0.048 0.000 0.925 162 S CB 0.097 63.285 63.200 -0.019 0.000 0.795 162 S HN 0.113 nan 8.310 nan 0.000 0.511 163 A N 1.295 124.057 122.820 -0.097 0.000 2.386 163 A HA 0.648 4.965 4.320 -0.005 0.000 0.311 163 A C -0.561 176.994 177.584 -0.049 0.000 1.068 163 A CA -0.571 51.417 52.037 -0.083 0.000 0.743 163 A CB 1.233 20.175 19.000 -0.097 0.000 1.258 163 A HN 0.091 nan 8.150 nan 0.000 0.429 164 E N 1.765 121.959 120.200 -0.009 0.000 2.313 164 E HA 0.218 4.565 4.350 -0.005 0.000 0.272 164 E C 0.241 176.892 176.600 0.086 0.000 1.038 164 E CA -0.534 55.889 56.400 0.040 0.000 0.863 164 E CB 0.795 30.499 29.700 0.007 0.000 1.060 164 E HN 0.581 nan 8.360 nan 0.000 0.402 165 F N 5.568 125.528 119.950 0.017 0.000 2.065 165 F HA -0.293 4.233 4.527 -0.002 0.000 0.298 165 F C 1.494 177.264 175.800 -0.049 0.000 1.112 165 F CA 2.068 60.055 58.000 -0.022 0.000 1.212 165 F CB -0.184 38.815 39.000 -0.002 0.000 0.975 165 F HN 0.492 nan 8.300 nan 0.000 0.476 166 N N 0.883 119.517 118.700 -0.109 0.000 2.094 166 N HA -0.204 4.532 4.740 -0.005 0.000 0.191 166 N C 1.934 177.301 175.510 -0.239 0.000 1.023 166 N CA 1.892 54.823 53.050 -0.199 0.000 0.857 166 N CB -0.459 38.030 38.487 0.003 0.000 1.013 166 N HN 0.313 nan 8.380 nan 0.000 0.426 167 I N -0.146 120.337 120.570 -0.145 0.000 2.233 167 I HA -0.146 4.021 4.170 -0.005 0.000 0.243 167 I C 2.051 178.039 176.117 -0.215 0.000 1.093 167 I CA 0.587 61.803 61.300 -0.140 0.000 1.380 167 I CB -1.277 36.664 38.000 -0.099 0.000 1.067 167 I HN -0.023 nan 8.210 nan 0.000 0.413 168 F N 2.387 122.111 119.950 -0.377 0.000 2.202 168 F HA -0.159 4.359 4.527 -0.014 0.000 0.301 168 F C 2.461 177.954 175.800 -0.512 0.000 1.082 168 F CA 1.255 58.998 58.000 -0.428 0.000 1.313 168 F CB -0.301 38.507 39.000 -0.319 0.000 1.024 168 F HN 0.046 nan 8.300 nan 0.000 0.495 169 A N -1.410 121.007 122.820 -0.672 0.000 2.067 169 A HA -0.096 4.220 4.320 -0.005 0.000 0.219 169 A C 0.534 177.846 177.584 -0.454 0.000 1.158 169 A CA 1.675 53.293 52.037 -0.698 0.000 0.661 169 A CB -0.355 18.098 19.000 -0.911 0.000 0.801 169 A HN 0.374 nan 8.150 nan 0.000 0.452 170 D N -2.764 117.405 120.400 -0.386 0.000 2.826 170 D HA 0.228 4.865 4.640 -0.005 0.000 0.239 170 D C -2.544 173.610 176.300 -0.243 0.000 1.329 170 D CA -1.075 52.765 54.000 -0.266 0.000 0.854 170 D CB 0.792 41.487 40.800 -0.176 0.000 1.494 170 D HN -0.053 nan 8.370 nan 0.000 0.540 171 P HA -0.062 nan 4.420 nan 0.000 0.217 171 P C 0.973 178.184 177.300 -0.147 0.000 1.150 171 P CA 0.994 63.904 63.100 -0.316 0.000 0.832 171 P CB 0.674 31.991 31.700 -0.639 0.000 0.787 172 E N -0.188 119.955 120.200 -0.095 0.000 2.106 172 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 172 E C 2.147 178.734 176.600 -0.021 0.000 0.984 172 E CA 1.388 57.772 56.400 -0.027 0.000 0.806 172 E CB -1.194 28.505 29.700 -0.001 0.000 0.750 172 E HN 0.118 nan 8.360 nan 0.000 0.458 173 A N 1.054 123.851 122.820 -0.038 0.000 1.902 173 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 173 A C 2.365 179.955 177.584 0.011 0.000 1.181 173 A CA 1.922 53.947 52.037 -0.020 0.000 0.623 173 A CB -0.857 18.121 19.000 -0.036 0.000 0.818 173 A HN 0.290 nan 8.150 nan 0.000 0.443 174 A N -0.101 122.727 122.820 0.013 0.000 1.898 174 A HA -0.123 4.193 4.320 -0.005 0.000 0.216 174 A C 2.155 179.846 177.584 0.178 0.000 1.181 174 A CA 2.070 54.175 52.037 0.114 0.000 0.620 174 A CB -0.444 18.584 19.000 0.045 0.000 0.819 174 A HN 0.497 nan 8.150 nan 0.000 0.442 175 R N 0.102 120.643 120.500 0.068 0.000 2.105 175 R HA -0.100 4.237 4.340 -0.005 0.000 0.239 175 R C 1.713 178.066 176.300 0.088 0.000 1.135 175 R CA 2.186 58.328 56.100 0.070 0.000 0.967 175 R CB -1.234 29.082 30.300 0.026 0.000 0.861 175 R HN 0.239 nan 8.270 nan 0.000 0.442 176 V N -0.273 119.676 119.914 0.057 0.000 2.295 176 V HA -0.230 3.886 4.120 -0.005 0.000 0.246 176 V C 2.326 178.440 176.094 0.032 0.000 1.049 176 V CA 1.908 64.230 62.300 0.037 0.000 1.024 176 V CB -0.394 31.438 31.823 0.015 0.000 0.648 176 V HN 0.233 nan 8.190 nan 0.000 0.447 177 V N -1.113 118.820 119.914 0.032 0.000 2.358 177 V HA -0.211 3.905 4.120 -0.005 0.000 0.246 177 V C 2.083 178.109 176.094 -0.113 0.000 1.047 177 V CA 2.012 64.276 62.300 -0.060 0.000 1.035 177 V CB -0.698 31.060 31.823 -0.108 0.000 0.658 177 V HN 0.481 nan 8.190 nan 0.000 0.452 178 F N 0.865 120.791 119.950 -0.039 0.000 2.748 178 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 178 F C 2.151 177.932 175.800 -0.032 0.000 1.154 178 F CA 1.297 59.268 58.000 -0.049 0.000 1.446 178 F CB -0.299 38.655 39.000 -0.077 0.000 1.112 178 F HN 0.290 nan 8.300 nan 0.000 0.584 179 T N -4.275 110.349 114.554 0.117 0.000 3.134 179 T HA 0.064 4.411 4.350 -0.005 0.000 0.260 179 T C 1.730 176.454 174.700 0.040 0.000 1.027 179 T CA 0.422 62.572 62.100 0.083 0.000 0.913 179 T CB -0.356 68.559 68.868 0.078 0.000 1.046 179 T HN 0.158 nan 8.240 nan 0.000 0.553 180 S N 0.938 116.641 115.700 0.006 0.000 2.428 180 S HA 0.312 4.779 4.470 -0.005 0.000 0.230 180 S C 2.234 176.828 174.600 -0.010 0.000 1.014 180 S CA 0.778 58.970 58.200 -0.013 0.000 0.957 180 S CB -0.884 62.290 63.200 -0.044 0.000 0.784 180 S HN 1.314 nan 8.310 nan 0.000 0.499 181 G N 0.296 109.092 108.800 -0.005 0.000 2.199 181 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.254 181 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.254 181 G C 0.132 175.022 174.900 -0.017 0.000 0.982 181 G CA 0.122 45.222 45.100 0.000 0.000 0.632 181 G HN 0.719 nan 8.290 nan 0.000 0.529 182 V N 2.177 122.068 119.914 -0.039 0.000 2.775 182 V HA 0.400 4.516 4.120 -0.005 0.000 0.299 182 V C -1.372 174.689 176.094 -0.056 0.000 1.062 182 V CA -1.119 61.153 62.300 -0.046 0.000 1.063 182 V CB 1.130 32.917 31.823 -0.060 0.000 0.994 182 V HN 0.139 nan 8.190 nan 0.000 0.483 183 P HA 0.176 nan 4.420 nan 0.000 0.263 183 P C -0.854 176.405 177.300 -0.068 0.000 1.195 183 P CA 0.373 63.452 63.100 -0.035 0.000 0.762 183 P CB 0.206 31.900 31.700 -0.010 0.000 0.799 184 L N 3.483 124.651 121.223 -0.091 0.000 2.346 184 L HA 0.567 4.904 4.340 -0.005 0.000 0.276 184 L C -0.368 176.432 176.870 -0.117 0.000 1.006 184 L CA -1.120 53.628 54.840 -0.153 0.000 0.817 184 L CB 2.155 44.052 42.059 -0.271 0.000 1.272 184 L HN 0.038 nan 8.230 nan 0.000 0.421 185 V N 3.565 123.391 119.914 -0.146 0.000 2.487 185 V HA 0.438 4.554 4.120 -0.005 0.000 0.298 185 V C -0.229 175.771 176.094 -0.157 0.000 1.028 185 V CA -0.400 61.784 62.300 -0.193 0.000 0.860 185 V CB 1.973 33.571 31.823 -0.374 0.000 0.991 185 V HN 0.761 nan 8.190 nan 0.000 0.427 186 M N 5.988 125.534 119.600 -0.091 0.000 2.072 186 M HA 0.507 4.984 4.480 -0.005 0.000 0.331 186 M C -0.925 175.366 176.300 -0.015 0.000 1.004 186 M CA -0.557 54.745 55.300 0.005 0.000 0.952 186 M CB 1.121 33.804 32.600 0.139 0.000 1.511 186 M HN 0.492 nan 8.290 nan 0.000 0.422 187 M N 4.376 123.962 119.600 -0.022 0.000 2.664 187 M HA 0.297 4.774 4.480 -0.005 0.000 0.332 187 M C 0.417 176.741 176.300 0.040 0.000 1.354 187 M CA -0.062 55.236 55.300 -0.003 0.000 1.399 187 M CB -0.526 32.067 32.600 -0.011 0.000 1.224 187 M HN 0.752 nan 8.290 nan 0.000 0.479 188 G N 1.823 110.654 108.800 0.051 0.000 2.522 188 G HA2 0.521 4.477 3.960 -0.005 0.000 0.304 188 G HA3 0.521 4.477 3.960 -0.005 0.000 0.304 188 G C 0.963 175.877 174.900 0.024 0.000 1.210 188 G CA -0.750 44.374 45.100 0.041 0.000 0.960 188 G HN 0.716 nan 8.290 nan 0.000 0.497 189 L N -0.396 120.824 121.223 -0.005 0.000 2.127 189 L HA -0.143 4.194 4.340 -0.005 0.000 0.211 189 L C 2.410 179.258 176.870 -0.036 0.000 1.089 189 L CA 1.569 56.415 54.840 0.009 0.000 0.757 189 L CB -0.421 41.622 42.059 -0.026 0.000 0.899 189 L HN 0.567 nan 8.230 nan 0.000 0.434 190 D N 0.129 120.442 120.400 -0.146 0.000 2.144 190 D HA -0.226 4.411 4.640 -0.005 0.000 0.199 190 D C 2.101 178.360 176.300 -0.069 0.000 0.984 190 D CA 1.081 54.945 54.000 -0.227 0.000 0.834 190 D CB -0.047 40.372 40.800 -0.635 0.000 0.955 190 D HN 0.265 nan 8.370 nan 0.000 0.465 191 L N 0.392 121.609 121.223 -0.011 0.000 2.084 191 L HA -0.068 4.269 4.340 -0.005 0.000 0.202 191 L C 2.327 179.186 176.870 -0.018 0.000 1.074 191 L CA 1.470 56.314 54.840 0.007 0.000 0.757 191 L CB -0.699 41.374 42.059 0.023 0.000 0.918 191 L HN 0.144 nan 8.230 nan 0.000 0.444 192 T N -2.966 111.597 114.554 0.015 0.000 2.833 192 T HA -0.144 4.203 4.350 -0.005 0.000 0.269 192 T C 1.695 176.367 174.700 -0.047 0.000 1.054 192 T CA 1.370 63.473 62.100 0.006 0.000 1.135 192 T CB -0.667 68.339 68.868 0.231 0.000 0.869 192 T HN 0.292 nan 8.240 nan 0.000 0.466 193 N N 1.748 120.469 118.700 0.034 0.000 2.453 193 N HA -0.027 4.710 4.740 -0.005 0.000 0.183 193 N C 1.887 177.394 175.510 -0.005 0.000 1.041 193 N CA 0.772 53.837 53.050 0.026 0.000 0.900 193 N CB -0.290 38.227 38.487 0.050 0.000 0.961 193 N HN 0.677 nan 8.380 nan 0.000 0.443 194 Q N -0.601 119.188 119.800 -0.017 0.000 2.378 194 Q HA 0.007 4.343 4.340 -0.005 0.000 0.205 194 Q C 0.485 176.490 176.000 0.008 0.000 0.954 194 Q CA 0.786 56.590 55.803 0.001 0.000 0.901 194 Q CB 0.066 28.802 28.738 -0.003 0.000 0.981 194 Q HN 0.321 nan 8.270 nan 0.000 0.483 195 T N -1.005 113.514 114.554 -0.059 0.000 3.783 195 T HA 0.321 4.668 4.350 -0.005 0.000 0.262 195 T C 0.191 175.023 174.700 0.219 0.000 1.381 195 T CA -0.709 61.354 62.100 -0.062 0.000 1.155 195 T CB -0.533 68.100 68.868 -0.391 0.000 1.256 195 T HN 0.053 nan 8.240 nan 0.000 0.807 196 V N 0.522 120.604 119.914 0.281 0.000 2.427 196 V HA 0.398 4.515 4.120 -0.005 0.000 0.268 196 V C 0.762 177.082 176.094 0.377 0.000 1.046 196 V CA -1.646 60.812 62.300 0.263 0.000 0.970 196 V CB -0.524 31.383 31.823 0.140 0.000 1.001 196 V HN 0.781 nan 8.190 nan 0.000 0.476 197 C N 7.421 126.882 119.300 0.268 0.000 2.499 197 C HA 0.724 5.180 4.460 -0.005 0.000 0.386 197 C C 1.090 176.024 174.990 -0.094 0.000 1.293 197 C CA 0.638 59.616 59.018 -0.067 0.000 1.884 197 C CB -0.415 27.309 27.740 -0.028 0.000 2.509 197 C HN 1.240 nan 8.230 nan 0.000 0.566 198 T N 3.800 118.240 114.554 -0.191 0.000 2.949 198 T HA 0.528 4.875 4.350 -0.005 0.000 0.287 198 T C -2.010 172.620 174.700 -0.118 0.000 1.034 198 T CA -1.484 60.549 62.100 -0.112 0.000 1.018 198 T CB 1.453 70.265 68.868 -0.093 0.000 1.135 198 T HN 0.384 nan 8.240 nan 0.000 0.532 199 P HA -0.045 nan 4.420 nan 0.000 0.221 199 P C 0.650 177.906 177.300 -0.073 0.000 1.145 199 P CA 1.127 64.191 63.100 -0.061 0.000 0.795 199 P CB -0.179 31.495 31.700 -0.044 0.000 0.775 200 D N -1.672 118.672 120.400 -0.093 0.000 2.249 200 D HA -0.078 4.558 4.640 -0.005 0.000 0.205 200 D C 1.615 177.823 176.300 -0.154 0.000 0.962 200 D CA 0.331 54.273 54.000 -0.098 0.000 0.860 200 D CB -1.106 39.649 40.800 -0.076 0.000 0.955 200 D HN -0.032 nan 8.370 nan 0.000 0.505 201 V N 0.785 120.549 119.914 -0.251 0.000 2.358 201 V HA -0.182 3.935 4.120 -0.005 0.000 0.246 201 V C 2.444 178.382 176.094 -0.260 0.000 1.047 201 V CA 1.171 63.227 62.300 -0.407 0.000 1.035 201 V CB -0.469 30.827 31.823 -0.878 0.000 0.658 201 V HN 0.233 nan 8.190 nan 0.000 0.452 202 I N 0.738 121.247 120.570 -0.101 0.000 2.099 202 I HA -0.270 3.897 4.170 -0.005 0.000 0.239 202 I C 2.749 178.856 176.117 -0.017 0.000 1.066 202 I CA 1.711 63.045 61.300 0.057 0.000 1.324 202 I CB -0.739 37.302 38.000 0.068 0.000 1.037 202 I HN 0.272 nan 8.210 nan 0.000 0.401 203 A N 0.738 123.532 122.820 -0.043 0.000 1.958 203 A HA -0.308 4.009 4.320 -0.005 0.000 0.221 203 A C 2.442 179.988 177.584 -0.064 0.000 1.178 203 A CA 2.295 54.306 52.037 -0.044 0.000 0.642 203 A CB -0.841 18.132 19.000 -0.044 0.000 0.816 203 A HN 0.460 nan 8.150 nan 0.000 0.453 204 R N -1.307 119.133 120.500 -0.100 0.000 2.075 204 R HA -0.122 4.214 4.340 -0.005 0.000 0.232 204 R C 1.864 178.083 176.300 -0.135 0.000 1.126 204 R CA 1.836 57.868 56.100 -0.113 0.000 0.963 204 R CB -0.285 29.933 30.300 -0.138 0.000 0.858 204 R HN 0.412 nan 8.270 nan 0.000 0.435 205 M N 0.812 120.291 119.600 -0.202 0.000 2.229 205 M HA -0.063 4.414 4.480 -0.005 0.000 0.264 205 M C 1.751 177.991 176.300 -0.100 0.000 1.063 205 M CA 1.446 56.605 55.300 -0.236 0.000 1.114 205 M CB -0.794 31.492 32.600 -0.523 0.000 1.387 205 M HN 0.215 nan 8.290 nan 0.000 0.420 206 E N 0.081 120.250 120.200 -0.051 0.000 2.051 206 E HA -0.157 4.189 4.350 -0.005 0.000 0.192 206 E C 2.265 178.850 176.600 -0.026 0.000 0.991 206 E CA 0.994 57.383 56.400 -0.017 0.000 0.799 206 E CB -0.084 29.613 29.700 -0.005 0.000 0.748 206 E HN 0.463 nan 8.360 nan 0.000 0.449 207 R N 0.437 120.915 120.500 -0.036 0.000 2.091 207 R HA -0.144 4.192 4.340 -0.005 0.000 0.238 207 R C 2.425 178.707 176.300 -0.030 0.000 1.136 207 R CA 1.143 57.224 56.100 -0.031 0.000 0.959 207 R CB -0.394 29.885 30.300 -0.035 0.000 0.856 207 R HN 0.124 nan 8.270 nan 0.000 0.437 208 A N 0.642 123.436 122.820 -0.043 0.000 1.892 208 A HA -0.007 4.310 4.320 -0.005 0.000 0.218 208 A C 1.314 178.887 177.584 -0.018 0.000 1.188 208 A CA 1.776 53.791 52.037 -0.036 0.000 0.631 208 A CB -0.931 18.035 19.000 -0.058 0.000 0.822 208 A HN 0.570 nan 8.150 nan 0.000 0.447 209 G N -2.889 105.900 108.800 -0.017 0.000 2.632 209 G HA2 0.388 4.345 3.960 -0.005 0.000 0.224 209 G HA3 0.388 4.345 3.960 -0.005 0.000 0.224 209 G C 1.094 176.002 174.900 0.014 0.000 1.341 209 G CA 0.400 45.499 45.100 -0.002 0.000 0.880 209 G HN 2.610 nan 8.290 nan 0.000 0.566 210 G N -1.615 107.197 108.800 0.019 0.000 2.877 210 G HA2 0.189 4.146 3.960 -0.005 0.000 0.279 210 G HA3 0.189 4.146 3.960 -0.005 0.000 0.279 210 G C -0.827 174.086 174.900 0.022 0.000 1.431 210 G CA 0.604 45.725 45.100 0.035 0.000 0.883 210 G HN 1.214 nan 8.290 nan 0.000 0.547 211 P HA -0.074 nan 4.420 nan 0.000 0.215 211 P C 2.264 179.519 177.300 -0.075 0.000 1.157 211 P CA 3.165 66.255 63.100 -0.017 0.000 0.874 211 P CB -0.198 31.500 31.700 -0.004 0.000 0.790 212 A N -0.430 122.305 122.820 -0.142 0.000 1.972 212 A HA -0.046 4.271 4.320 -0.005 0.000 0.219 212 A C 2.476 180.049 177.584 -0.018 0.000 1.169 212 A CA 1.980 53.891 52.037 -0.209 0.000 0.635 212 A CB -1.779 17.015 19.000 -0.343 0.000 0.810 212 A HN 0.305 nan 8.150 nan 0.000 0.446 213 G N -0.521 108.284 108.800 0.007 0.000 2.403 213 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.216 213 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.216 213 G C 1.406 176.345 174.900 0.066 0.000 1.154 213 G CA 0.843 45.960 45.100 0.029 0.000 0.784 213 G HN 0.637 nan 8.290 nan 0.000 0.538 214 E N -0.223 119.993 120.200 0.027 0.000 2.077 214 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 214 E C 2.361 178.970 176.600 0.014 0.000 0.989 214 E CA 0.754 57.161 56.400 0.013 0.000 0.800 214 E CB -0.172 29.519 29.700 -0.016 0.000 0.746 214 E HN 0.330 nan 8.360 nan 0.000 0.452 215 L N 0.570 121.797 121.223 0.006 0.000 1.994 215 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 215 L C 2.167 179.067 176.870 0.049 0.000 1.071 215 L CA 1.591 56.428 54.840 -0.005 0.000 0.745 215 L CB -0.540 41.513 42.059 -0.010 0.000 0.892 215 L HN 0.087 nan 8.230 nan 0.000 0.431 216 F N -0.556 119.376 119.950 -0.029 0.000 2.091 216 F HA -0.304 4.220 4.527 -0.005 0.000 0.299 216 F C 2.814 178.613 175.800 -0.001 0.000 1.103 216 F CA 2.041 60.041 58.000 -0.000 0.000 1.228 216 F CB -0.558 38.440 39.000 -0.004 0.000 0.984 216 F HN 0.250 nan 8.300 nan 0.000 0.477 217 S N -0.096 115.743 115.700 0.231 0.000 2.356 217 S HA -0.204 4.262 4.470 -0.005 0.000 0.223 217 S C 1.802 176.408 174.600 0.010 0.000 1.032 217 S CA 1.766 60.041 58.200 0.126 0.000 1.005 217 S CB -0.612 62.651 63.200 0.105 0.000 0.867 217 S HN 0.489 nan 8.310 nan 0.000 0.449 218 D N 1.261 121.655 120.400 -0.010 0.000 2.117 218 D HA -0.041 4.596 4.640 -0.005 0.000 0.197 218 D C 1.888 178.177 176.300 -0.019 0.000 0.987 218 D CA 1.135 55.114 54.000 -0.034 0.000 0.829 218 D CB -0.391 40.352 40.800 -0.094 0.000 0.961 218 D HN 0.475 nan 8.370 nan 0.000 0.460 219 I N 0.209 120.750 120.570 -0.047 0.000 2.315 219 I HA -0.180 3.987 4.170 -0.005 0.000 0.248 219 I C 1.978 178.085 176.117 -0.016 0.000 1.117 219 I CA 0.787 62.087 61.300 -0.000 0.000 1.404 219 I CB -0.040 37.945 38.000 -0.024 0.000 1.071 219 I HN -0.029 nan 8.210 nan 0.000 0.419 220 M N -0.659 118.848 119.600 -0.156 0.000 2.492 220 M HA 0.058 4.535 4.480 -0.005 0.000 0.255 220 M C 1.620 177.876 176.300 -0.073 0.000 1.139 220 M CA 0.705 55.899 55.300 -0.178 0.000 1.096 220 M CB -1.009 31.351 32.600 -0.399 0.000 1.360 220 M HN 0.174 nan 8.290 nan 0.000 0.480 221 N N 0.503 119.189 118.700 -0.022 0.000 2.188 221 N HA -0.091 4.646 4.740 -0.005 0.000 0.184 221 N C 1.546 177.074 175.510 0.029 0.000 1.018 221 N CA 0.983 54.035 53.050 0.003 0.000 0.858 221 N CB -0.174 38.324 38.487 0.018 0.000 0.989 221 N HN 0.208 nan 8.380 nan 0.000 0.426 222 F N 2.129 122.031 119.950 -0.081 0.000 1.990 222 F HA -0.191 4.333 4.527 -0.006 0.000 0.294 222 F C 2.499 178.228 175.800 -0.118 0.000 1.177 222 F CA 2.040 59.989 58.000 -0.084 0.000 1.167 222 F CB -1.061 37.899 39.000 -0.066 0.000 0.971 222 F HN 0.048 nan 8.300 nan 0.000 0.483 223 T N -0.582 113.944 114.554 -0.048 0.000 3.227 223 T HA -0.045 4.302 4.350 -0.005 0.000 0.257 223 T C 1.715 176.308 174.700 -0.177 0.000 1.162 223 T CA 0.524 62.499 62.100 -0.207 0.000 1.051 223 T CB -0.677 68.091 68.868 -0.168 0.000 0.953 223 T HN 0.155 nan 8.240 nan 0.000 0.535 224 L N 1.015 122.146 121.223 -0.153 0.000 1.961 224 L HA 0.189 4.525 4.340 -0.005 0.000 0.210 224 L C 1.638 178.404 176.870 -0.172 0.000 1.072 224 L CA 1.601 56.364 54.840 -0.129 0.000 0.749 224 L CB -0.852 41.148 42.059 -0.097 0.000 0.889 224 L HN 0.398 nan 8.230 nan 0.000 0.432 236 G N -1.009 107.797 108.800 0.009 0.000 2.660 236 G HA2 0.809 4.766 3.960 -0.005 0.000 0.290 236 G HA3 0.809 4.766 3.960 -0.005 0.000 0.290 236 G C -3.467 171.449 174.900 0.027 0.000 1.432 236 G CA -1.074 44.032 45.100 0.010 0.000 0.807 236 G HN 0.569 nan 8.290 nan 0.000 0.485 237 P HA 0.438 nan 4.420 nan 0.000 0.284 237 P C -0.192 176.995 177.300 -0.188 0.000 1.258 237 P CA -0.673 62.319 63.100 -0.180 0.000 0.824 237 P CB 1.694 33.069 31.700 -0.541 0.000 1.038 238 V N -0.018 119.838 119.914 -0.097 0.000 2.293 238 V HA 0.344 4.461 4.120 -0.005 0.000 0.275 238 V C 0.674 176.710 176.094 -0.096 0.000 1.021 238 V CA -0.097 62.219 62.300 0.027 0.000 0.815 238 V CB 0.092 32.111 31.823 0.327 0.000 1.025 238 V HN 0.518 nan 8.190 nan 0.000 0.448 239 H N 2.246 121.367 119.070 0.085 0.000 2.306 239 H HA 0.013 4.566 4.556 -0.004 0.000 0.307 239 H C 1.201 176.560 175.328 0.053 0.000 1.061 239 H CA 1.926 58.000 56.048 0.043 0.000 1.359 239 H CB 0.136 29.931 29.762 0.055 0.000 1.407 239 H HN 0.626 nan 8.280 nan 0.000 0.517 240 D N 1.193 121.733 120.400 0.234 0.000 2.178 240 D HA -0.067 4.570 4.640 -0.005 0.000 0.201 240 D C 2.108 178.505 176.300 0.161 0.000 0.980 240 D CA 0.956 55.059 54.000 0.173 0.000 0.842 240 D CB -0.299 40.600 40.800 0.164 0.000 0.948 240 D HN 0.319 nan 8.370 nan 0.000 0.472 241 A N 0.606 123.544 122.820 0.197 0.000 2.121 241 A HA -0.111 4.206 4.320 -0.005 0.000 0.218 241 A C 2.260 180.011 177.584 0.278 0.000 1.154 241 A CA 1.876 54.065 52.037 0.254 0.000 0.679 241 A CB -0.837 18.371 19.000 0.346 0.000 0.795 241 A HN 0.369 nan 8.150 nan 0.000 0.458 242 T N -3.248 111.374 114.554 0.114 0.000 2.881 242 T HA -0.192 4.154 4.350 -0.005 0.000 0.270 242 T C 1.789 176.581 174.700 0.153 0.000 1.068 242 T CA 1.569 63.670 62.100 0.002 0.000 1.131 242 T CB -1.164 67.603 68.868 -0.168 0.000 0.871 242 T HN 0.401 nan 8.240 nan 0.000 0.479 243 C N 1.213 120.597 119.300 0.140 0.000 2.425 243 C HA 0.078 4.535 4.460 -0.005 0.000 0.277 243 C C 2.700 177.815 174.990 0.208 0.000 1.280 243 C CA 0.008 59.117 59.018 0.153 0.000 1.744 243 C CB -1.210 26.593 27.740 0.105 0.000 1.989 243 C HN 0.529 nan 8.230 nan 0.000 0.491 244 I N 1.553 122.235 120.570 0.187 0.000 2.286 244 I HA -0.048 4.118 4.170 -0.005 0.000 0.245 244 I C 2.744 178.960 176.117 0.164 0.000 1.104 244 I CA 1.946 63.340 61.300 0.157 0.000 1.397 244 I CB -2.166 35.910 38.000 0.127 0.000 1.072 244 I HN 0.367 nan 8.210 nan 0.000 0.417 245 G N 0.213 109.155 108.800 0.235 0.000 2.476 245 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.218 245 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.218 245 G C 1.815 176.991 174.900 0.460 0.000 1.164 245 G CA 0.984 46.270 45.100 0.309 0.000 0.768 245 G HN 0.377 nan 8.290 nan 0.000 0.560 246 Y N 0.984 121.450 120.300 0.278 0.000 2.165 246 Y HA -0.062 4.486 4.550 -0.004 0.000 0.286 246 Y C 2.555 178.528 175.900 0.122 0.000 1.155 246 Y CA 1.513 59.722 58.100 0.182 0.000 1.164 246 Y CB -0.154 38.370 38.460 0.106 0.000 0.978 246 Y HN 0.135 nan 8.280 nan 0.000 0.513 247 L N -0.815 120.516 121.223 0.180 0.000 2.156 247 L HA -0.162 4.174 4.340 -0.005 0.000 0.208 247 L C 2.247 179.123 176.870 0.010 0.000 1.095 247 L CA 0.886 55.768 54.840 0.071 0.000 0.770 247 L CB -0.350 41.784 42.059 0.125 0.000 0.914 247 L HN 0.247 nan 8.230 nan 0.000 0.439 248 I N -0.552 120.034 120.570 0.026 0.000 2.202 248 I HA -0.179 3.988 4.170 -0.005 0.000 0.242 248 I C 0.734 176.877 176.117 0.043 0.000 1.091 248 I CA 0.998 62.283 61.300 -0.026 0.000 1.368 248 I CB 0.055 37.920 38.000 -0.225 0.000 1.058 248 I HN 0.260 nan 8.210 nan 0.000 0.410 249 N N -0.066 118.698 118.700 0.107 0.000 2.664 249 N HA 0.150 4.887 4.740 -0.005 0.000 0.268 249 N C -2.191 173.172 175.510 -0.245 0.000 1.222 249 N CA -1.576 51.460 53.050 -0.023 0.000 0.805 249 N CB 1.322 39.850 38.487 0.069 0.000 1.399 249 N HN -0.198 nan 8.380 nan 0.000 0.547 250 P HA -0.015 nan 4.420 nan 0.000 0.225 250 P C 0.165 177.223 177.300 -0.403 0.000 1.148 250 P CA 0.800 63.528 63.100 -0.619 0.000 0.779 250 P CB 0.567 31.798 31.700 -0.782 0.000 0.780 251 D N 0.154 120.326 120.400 -0.380 0.000 2.310 251 D HA -0.059 4.577 4.640 -0.005 0.000 0.212 251 D C 2.224 178.221 176.300 -0.504 0.000 0.965 251 D CA 1.206 55.000 54.000 -0.344 0.000 0.879 251 D CB -0.951 39.684 40.800 -0.276 0.000 0.921 251 D HN 0.224 nan 8.370 nan 0.000 0.510 252 G N -0.116 108.121 108.800 -0.938 0.000 2.484 252 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.218 252 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.218 252 G C 0.698 175.237 174.900 -0.602 0.000 1.130 252 G CA 0.072 44.341 45.100 -1.386 0.000 0.784 252 G HN 0.229 nan 8.290 nan 0.000 0.543 253 I N 0.112 120.487 120.570 -0.325 0.000 2.418 253 I HA 0.271 4.437 4.170 -0.005 0.000 0.287 253 I C -0.216 175.905 176.117 0.007 0.000 1.008 253 I CA -0.810 60.470 61.300 -0.032 0.000 1.104 253 I CB 2.346 40.450 38.000 0.174 0.000 1.264 253 I HN -0.161 nan 8.210 nan 0.000 0.438 254 K N 5.564 125.969 120.400 0.009 0.000 2.297 254 K HA 0.415 4.732 4.320 -0.005 0.000 0.286 254 K C -0.238 176.390 176.600 0.045 0.000 1.053 254 K CA -0.214 56.085 56.287 0.019 0.000 0.940 254 K CB 0.808 33.312 32.500 0.007 0.000 1.019 254 K HN 0.746 nan 8.250 nan 0.000 0.475 255 T N 0.755 115.340 114.554 0.051 0.000 2.942 255 T HA 0.320 4.666 4.350 -0.005 0.000 0.289 255 T C -0.817 173.891 174.700 0.013 0.000 1.044 255 T CA -0.896 61.227 62.100 0.038 0.000 1.023 255 T CB 1.671 70.569 68.868 0.050 0.000 1.123 255 T HN 0.633 nan 8.240 nan 0.000 0.512 256 Q N 0.300 120.095 119.800 -0.008 0.000 2.285 256 Q HA 0.300 4.637 4.340 -0.005 0.000 0.269 256 Q C -1.171 174.816 176.000 -0.022 0.000 1.030 256 Q CA -0.474 55.313 55.803 -0.027 0.000 0.788 256 Q CB 1.938 30.635 28.738 -0.068 0.000 1.266 256 Q HN 0.767 nan 8.270 nan 0.000 0.438 257 E N 3.662 123.858 120.200 -0.006 0.000 2.376 257 E HA 0.210 4.557 4.350 -0.005 0.000 0.266 257 E C -0.612 175.993 176.600 0.009 0.000 1.009 257 E CA 0.649 57.054 56.400 0.008 0.000 0.902 257 E CB 0.777 30.488 29.700 0.018 0.000 0.972 257 E HN 0.470 nan 8.360 nan 0.000 0.439 258 M N 2.362 121.978 119.600 0.025 0.000 2.520 258 M HA 0.196 4.673 4.480 -0.005 0.000 0.283 258 M C -1.243 175.115 176.300 0.096 0.000 1.237 258 M CA -1.039 54.285 55.300 0.040 0.000 0.885 258 M CB 1.850 34.444 32.600 -0.011 0.000 1.727 258 M HN 0.483 nan 8.290 nan 0.000 0.468 259 Y N 2.085 122.392 120.300 0.012 0.000 2.436 259 Y HA 0.520 5.065 4.550 -0.009 0.000 0.343 259 Y C -1.290 174.628 175.900 0.030 0.000 1.008 259 Y CA -0.278 57.838 58.100 0.027 0.000 1.241 259 Y CB 0.557 39.027 38.460 0.016 0.000 1.153 259 Y HN 0.371 nan 8.280 nan 0.000 0.521 260 V N 6.965 126.557 119.914 -0.538 0.000 2.555 260 V HA 0.390 4.507 4.120 -0.005 0.000 0.302 260 V C -0.607 175.083 176.094 -0.672 0.000 1.038 260 V CA -1.021 61.003 62.300 -0.461 0.000 0.887 260 V CB 1.703 33.437 31.823 -0.148 0.000 0.991 260 V HN 0.783 nan 8.190 nan 0.000 0.434 261 E N 2.623 122.501 120.200 -0.536 0.000 2.248 261 E HA 0.623 4.970 4.350 -0.005 0.000 0.267 261 E C -1.713 174.700 176.600 -0.312 0.000 0.877 261 E CA -0.595 55.585 56.400 -0.366 0.000 0.759 261 E CB 2.428 32.001 29.700 -0.211 0.000 1.182 261 E HN 0.456 nan 8.360 nan 0.000 0.418 262 V N 3.708 123.464 119.914 -0.263 0.000 2.383 262 V HA 0.118 4.235 4.120 -0.005 0.000 0.275 262 V C -0.155 175.875 176.094 -0.108 0.000 1.036 262 V CA -0.547 61.607 62.300 -0.244 0.000 0.889 262 V CB 1.342 33.019 31.823 -0.242 0.000 0.985 262 V HN 0.665 nan 8.190 nan 0.000 0.459 263 D N 3.826 124.179 120.400 -0.078 0.000 2.325 263 D HA 0.202 4.839 4.640 -0.005 0.000 0.251 263 D C 0.593 176.926 176.300 0.054 0.000 1.196 263 D CA -0.167 53.834 54.000 0.003 0.000 0.866 263 D CB 1.816 42.629 40.800 0.022 0.000 1.101 263 D HN 0.414 nan 8.370 nan 0.000 0.476 264 V N 1.363 121.341 119.914 0.106 0.000 3.271 264 V HA 0.327 4.444 4.120 -0.005 0.000 0.327 264 V C 0.431 176.700 176.094 0.292 0.000 1.389 264 V CA -0.803 61.632 62.300 0.225 0.000 1.156 264 V CB -0.506 31.399 31.823 0.138 0.000 1.103 264 V HN 0.312 nan 8.190 nan 0.000 0.453 265 N N 3.377 122.197 118.700 0.200 0.000 2.483 265 N HA 0.139 4.876 4.740 -0.005 0.000 0.264 265 N C 0.564 176.097 175.510 0.039 0.000 1.197 265 N CA 0.868 53.975 53.050 0.096 0.000 0.927 265 N CB 1.512 40.040 38.487 0.068 0.000 1.065 265 N HN 0.773 nan 8.380 nan 0.000 0.461 266 S N 1.005 116.583 115.700 -0.203 0.000 2.560 266 S HA 0.531 4.998 4.470 -0.005 0.000 0.284 266 S C 0.830 175.370 174.600 -0.101 0.000 1.327 266 S CA 0.179 58.166 58.200 -0.354 0.000 1.055 266 S CB 0.862 63.865 63.200 -0.327 0.000 0.868 266 S HN 0.877 nan 8.310 nan 0.000 0.506 267 G N 2.341 111.119 108.800 -0.036 0.000 2.331 267 G HA2 0.051 4.008 3.960 -0.005 0.000 0.479 267 G HA3 0.051 4.008 3.960 -0.005 0.000 0.479 267 G C -2.519 172.442 174.900 0.102 0.000 1.262 267 G CA -0.329 44.791 45.100 0.034 0.000 1.029 267 G HN 0.587 nan 8.290 nan 0.000 0.487 268 P HA 0.166 nan 4.420 nan 0.000 0.234 268 P C 0.986 178.336 177.300 0.083 0.000 1.167 268 P CA 1.335 64.479 63.100 0.073 0.000 0.763 268 P CB -0.004 31.720 31.700 0.040 0.000 0.835 269 C N -2.249 117.117 119.300 0.111 0.000 3.115 269 C HA 0.261 4.717 4.460 -0.005 0.000 0.277 269 C C 0.559 175.657 174.990 0.181 0.000 1.460 269 C CA -0.801 58.279 59.018 0.104 0.000 1.789 269 C CB -2.097 25.681 27.740 0.063 0.000 2.674 269 C HN 0.139 nan 8.230 nan 0.000 0.582 270 Y N 1.909 122.274 120.300 0.108 0.000 2.721 270 Y HA 0.377 4.932 4.550 0.008 0.000 0.329 270 Y C 1.349 177.382 175.900 0.222 0.000 1.211 270 Y CA 1.601 59.788 58.100 0.145 0.000 1.512 270 Y CB 0.028 38.602 38.460 0.189 0.000 1.249 270 Y HN 0.579 nan 8.280 nan 0.000 0.549 271 G N 4.548 113.258 108.800 -0.150 0.000 2.162 271 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.260 271 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.260 271 G C 0.494 175.350 174.900 -0.074 0.000 0.976 271 G CA 0.186 45.183 45.100 -0.171 0.000 0.655 271 G HN 0.836 nan 8.290 nan 0.000 0.533 272 R N 1.289 121.764 120.500 -0.041 0.000 2.491 272 R HA 0.449 4.786 4.340 -0.005 0.000 0.283 272 R C 0.876 177.091 176.300 -0.142 0.000 1.072 272 R CA 0.552 56.612 56.100 -0.066 0.000 1.048 272 R CB 0.267 30.549 30.300 -0.030 0.000 0.983 272 R HN 0.323 nan 8.270 nan 0.000 0.450 273 T N 1.294 115.744 114.554 -0.174 0.000 2.739 273 T HA 0.259 4.606 4.350 -0.005 0.000 0.298 273 T C 0.006 174.608 174.700 -0.164 0.000 0.929 273 T CA -0.888 61.050 62.100 -0.271 0.000 1.014 273 T CB 0.937 69.619 68.868 -0.310 0.000 0.914 273 T HN 0.227 nan 8.240 nan 0.000 0.509 274 V N 4.270 124.083 119.914 -0.168 0.000 2.389 274 V HA 0.231 4.348 4.120 -0.005 0.000 0.264 274 V C 0.421 176.451 176.094 -0.108 0.000 1.049 274 V CA -0.871 61.372 62.300 -0.095 0.000 0.932 274 V CB -0.293 31.491 31.823 -0.066 0.000 1.011 274 V HN 1.062 nan 8.190 nan 0.000 0.475 275 C N 3.822 123.097 119.300 -0.042 0.000 2.281 275 C HA 0.341 4.798 4.460 -0.005 0.000 0.325 275 C C 0.635 175.618 174.990 -0.011 0.000 1.282 275 C CA -0.819 58.176 59.018 -0.038 0.000 1.640 275 C CB 0.744 28.485 27.740 0.001 0.000 2.288 275 C HN 0.825 nan 8.230 nan 0.000 0.507 276 D N 1.897 122.306 120.400 0.016 0.000 2.608 276 D HA 0.030 4.667 4.640 -0.005 0.000 0.224 276 D C 1.331 177.632 176.300 0.001 0.000 1.123 276 D CA 0.301 54.329 54.000 0.048 0.000 1.030 276 D CB 0.026 40.910 40.800 0.141 0.000 1.093 276 D HN 0.651 nan 8.370 nan 0.000 0.497 277 E N 1.192 121.362 120.200 -0.049 0.000 2.097 277 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 277 E C 1.305 177.870 176.600 -0.058 0.000 1.000 277 E CA 0.943 57.280 56.400 -0.104 0.000 0.804 277 E CB 0.290 29.911 29.700 -0.132 0.000 0.740 277 E HN 0.529 nan 8.360 nan 0.000 0.454 278 L N -1.069 120.138 121.223 -0.026 0.000 2.607 278 L HA 0.213 4.549 4.340 -0.005 0.000 0.228 278 L C 1.171 178.039 176.870 -0.003 0.000 1.123 278 L CA 0.268 55.099 54.840 -0.015 0.000 0.890 278 L CB 0.471 42.526 42.059 -0.007 0.000 1.103 278 L HN 0.251 nan 8.230 nan 0.000 0.468 279 G N 0.967 109.772 108.800 0.007 0.000 2.221 279 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.265 279 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.265 279 G C 0.828 175.732 174.900 0.008 0.000 1.041 279 G CA 0.503 45.612 45.100 0.014 0.000 0.807 279 G HN 0.309 nan 8.290 nan 0.000 0.502 280 V N -2.509 117.413 119.914 0.013 0.000 3.041 280 V HA 0.271 4.387 4.120 -0.005 0.000 0.260 280 V C 2.338 178.432 176.094 -0.000 0.000 1.105 280 V CA 1.744 64.048 62.300 0.006 0.000 1.125 280 V CB -0.308 31.521 31.823 0.010 0.000 0.730 280 V HN 0.419 nan 8.190 nan 0.000 0.479 281 L N 1.347 122.571 121.223 0.001 0.000 2.492 281 L HA 0.384 4.721 4.340 -0.005 0.000 0.223 281 L C 1.977 178.802 176.870 -0.075 0.000 1.132 281 L CA 0.744 55.566 54.840 -0.031 0.000 0.850 281 L CB -0.866 41.176 42.059 -0.029 0.000 0.966 281 L HN 0.585 nan 8.230 nan 0.000 0.454 282 G N 1.355 110.119 108.800 -0.060 0.000 2.283 282 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.280 282 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.280 282 G C 0.154 174.985 174.900 -0.116 0.000 1.029 282 G CA 0.365 45.424 45.100 -0.067 0.000 0.840 282 G HN 0.384 nan 8.290 nan 0.000 0.505 283 K N 0.115 120.405 120.400 -0.185 0.000 2.156 283 K HA 0.501 4.818 4.320 -0.005 0.000 0.250 283 K C -2.321 174.191 176.600 -0.148 0.000 0.955 283 K CA -1.943 54.169 56.287 -0.291 0.000 0.855 283 K CB 1.446 33.480 32.500 -0.777 0.000 1.101 283 K HN -0.011 nan 8.250 nan 0.000 0.434 284 P HA 0.047 nan 4.420 nan 0.000 0.271 284 P C -0.947 176.416 177.300 0.105 0.000 1.216 284 P CA -0.293 62.811 63.100 0.006 0.000 0.776 284 P CB 0.634 32.340 31.700 0.009 0.000 0.881 285 A N 2.935 125.822 122.820 0.111 0.000 2.520 285 A HA 0.124 4.441 4.320 -0.005 0.000 0.235 285 A C 0.917 178.585 177.584 0.140 0.000 1.065 285 A CA 0.114 52.238 52.037 0.145 0.000 0.764 285 A CB -0.276 18.773 19.000 0.082 0.000 1.002 285 A HN 0.740 nan 8.150 nan 0.000 0.502 286 N N -0.840 117.945 118.700 0.142 0.000 2.143 286 N HA 0.163 4.900 4.740 -0.005 0.000 0.222 286 N C -0.585 174.954 175.510 0.049 0.000 1.264 286 N CA 0.268 53.378 53.050 0.100 0.000 0.897 286 N CB 0.739 39.308 38.487 0.137 0.000 1.092 286 N HN 0.341 nan 8.380 nan 0.000 0.516 287 T N 0.149 114.734 114.554 0.052 0.000 3.032 287 T HA 0.320 4.667 4.350 -0.005 0.000 0.312 287 T C -1.165 173.548 174.700 0.022 0.000 1.078 287 T CA -0.737 61.383 62.100 0.035 0.000 1.028 287 T CB 2.271 71.210 68.868 0.119 0.000 1.091 287 T HN -0.045 nan 8.240 nan 0.000 0.457 288 K N 2.274 122.670 120.400 -0.007 0.000 2.267 288 K HA 0.539 4.855 4.320 -0.005 0.000 0.282 288 K C -0.583 176.001 176.600 -0.028 0.000 1.078 288 K CA -0.530 55.749 56.287 -0.014 0.000 0.903 288 K CB 0.979 33.470 32.500 -0.016 0.000 1.111 288 K HN 0.286 nan 8.250 nan 0.000 0.475 289 V N 2.653 122.565 119.914 -0.004 0.000 2.439 289 V HA 0.247 4.364 4.120 -0.005 0.000 0.282 289 V C 0.780 176.892 176.094 0.030 0.000 1.039 289 V CA -0.875 61.439 62.300 0.024 0.000 0.913 289 V CB 1.512 33.351 31.823 0.027 0.000 0.983 289 V HN 0.896 nan 8.190 nan 0.000 0.460 290 G N 4.000 112.828 108.800 0.047 0.000 2.378 290 G HA2 0.388 4.345 3.960 -0.005 0.000 0.255 290 G HA3 0.388 4.345 3.960 -0.005 0.000 0.255 290 G C 0.502 175.487 174.900 0.140 0.000 1.270 290 G CA -0.219 44.915 45.100 0.057 0.000 0.876 290 G HN 0.515 nan 8.290 nan 0.000 0.521 291 I N 0.915 121.552 120.570 0.110 0.000 3.345 291 I HA 0.173 4.340 4.170 -0.005 0.000 0.258 291 I C 1.433 177.613 176.117 0.105 0.000 1.134 291 I CA 1.053 62.441 61.300 0.146 0.000 1.457 291 I CB -0.547 37.500 38.000 0.078 0.000 1.425 291 I HN 0.577 nan 8.210 nan 0.000 0.461 292 T N -0.328 114.264 114.554 0.063 0.000 2.883 292 T HA 0.722 5.068 4.350 -0.005 0.000 0.301 292 T C -0.870 173.849 174.700 0.032 0.000 1.158 292 T CA -0.547 61.579 62.100 0.044 0.000 1.007 292 T CB 2.784 71.677 68.868 0.041 0.000 1.186 292 T HN 0.067 nan 8.240 nan 0.000 0.499 293 I N 1.086 121.672 120.570 0.027 0.000 2.608 293 I HA 0.460 4.626 4.170 -0.005 0.000 0.295 293 I C -1.192 174.976 176.117 0.086 0.000 1.049 293 I CA -0.736 60.592 61.300 0.047 0.000 1.063 293 I CB 1.903 39.891 38.000 -0.019 0.000 1.248 293 I HN 0.785 nan 8.210 nan 0.000 0.424 294 D N 4.990 125.485 120.400 0.159 0.000 2.374 294 D HA 0.062 4.699 4.640 -0.005 0.000 0.240 294 D C 1.186 177.670 176.300 0.306 0.000 1.229 294 D CA 0.029 54.154 54.000 0.209 0.000 0.895 294 D CB 1.171 42.079 40.800 0.179 0.000 1.046 294 D HN 0.707 nan 8.370 nan 0.000 0.498 295 T N 0.634 115.294 114.554 0.176 0.000 2.951 295 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 295 T C 1.203 176.011 174.700 0.180 0.000 1.073 295 T CA 0.668 62.826 62.100 0.096 0.000 1.134 295 T CB 0.105 69.070 68.868 0.161 0.000 0.884 295 T HN 0.175 nan 8.240 nan 0.000 0.479 296 D N 0.737 121.285 120.400 0.247 0.000 2.092 296 D HA -0.092 4.544 4.640 -0.005 0.000 0.193 296 D C 1.496 177.933 176.300 0.228 0.000 0.994 296 D CA 1.311 55.459 54.000 0.248 0.000 0.828 296 D CB -0.671 40.250 40.800 0.201 0.000 0.963 296 D HN 0.680 nan 8.370 nan 0.000 0.450 297 W N 1.032 122.379 121.300 0.079 0.000 2.338 297 W HA -0.252 4.404 4.660 -0.006 0.000 0.304 297 W C 2.106 178.655 176.519 0.050 0.000 1.212 297 W CA 1.163 58.543 57.345 0.059 0.000 1.264 297 W CB -0.810 28.680 29.460 0.049 0.000 1.142 297 W HN -0.051 nan 8.180 nan 0.000 0.512 298 F N -0.236 119.407 119.950 -0.511 0.000 2.113 298 F HA -0.093 4.431 4.527 -0.005 0.000 0.297 298 F C 1.851 177.256 175.800 -0.658 0.000 1.103 298 F CA 2.237 59.630 58.000 -1.013 0.000 1.248 298 F CB -1.115 37.392 39.000 -0.822 0.000 0.999 298 F HN -0.089 nan 8.300 nan 0.000 0.475 299 W N 0.280 121.435 121.300 -0.243 0.000 2.374 299 W HA -0.028 4.628 4.660 -0.006 0.000 0.288 299 W C 2.637 178.966 176.519 -0.316 0.000 1.218 299 W CA 0.718 57.892 57.345 -0.286 0.000 1.245 299 W CB -1.033 28.380 29.460 -0.077 0.000 1.126 299 W HN 0.141 nan 8.180 nan 0.000 0.545 300 G N 0.506 109.271 108.800 -0.058 0.000 2.418 300 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 300 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 300 G C 1.371 176.156 174.900 -0.191 0.000 1.158 300 G CA 0.959 46.005 45.100 -0.089 0.000 0.771 300 G HN 0.125 nan 8.290 nan 0.000 0.545 301 L N 0.617 121.603 121.223 -0.395 0.000 2.056 301 L HA 0.028 4.365 4.340 -0.005 0.000 0.207 301 L C 3.045 179.714 176.870 -0.336 0.000 1.078 301 L CA 1.085 55.680 54.840 -0.409 0.000 0.749 301 L CB -0.426 41.197 42.059 -0.726 0.000 0.901 301 L HN 0.101 nan 8.230 nan 0.000 0.433 302 V N -0.448 119.191 119.914 -0.458 0.000 2.287 302 V HA -0.338 3.779 4.120 -0.005 0.000 0.248 302 V C 2.526 178.503 176.094 -0.195 0.000 1.053 302 V CA 2.069 64.183 62.300 -0.311 0.000 1.027 302 V CB -0.664 31.000 31.823 -0.264 0.000 0.646 302 V HN 0.574 nan 8.190 nan 0.000 0.447 303 E N 0.034 120.126 120.200 -0.180 0.000 2.051 303 E HA -0.291 4.056 4.350 -0.005 0.000 0.192 303 E C 2.272 178.827 176.600 -0.075 0.000 0.991 303 E CA 1.622 57.938 56.400 -0.139 0.000 0.799 303 E CB -0.132 29.501 29.700 -0.112 0.000 0.748 303 E HN 0.701 nan 8.360 nan 0.000 0.449 304 E N -0.334 119.829 120.200 -0.061 0.000 2.070 304 E HA -0.246 4.101 4.350 -0.005 0.000 0.197 304 E C 2.111 178.718 176.600 0.012 0.000 1.004 304 E CA 1.777 58.167 56.400 -0.018 0.000 0.805 304 E CB -0.096 29.610 29.700 0.009 0.000 0.744 304 E HN 0.399 nan 8.360 nan 0.000 0.451 305 C N -0.313 119.008 119.300 0.034 0.000 2.446 305 C HA -0.081 4.376 4.460 -0.005 0.000 0.277 305 C C 2.657 177.748 174.990 0.169 0.000 1.275 305 C CA 0.330 59.409 59.018 0.101 0.000 1.727 305 C CB -0.761 27.054 27.740 0.124 0.000 2.010 305 C HN 0.334 nan 8.230 nan 0.000 0.486 306 V N 1.071 121.047 119.914 0.104 0.000 2.278 306 V HA -0.304 3.813 4.120 -0.005 0.000 0.251 306 V C 2.568 178.759 176.094 0.162 0.000 1.062 306 V CA 2.123 64.499 62.300 0.126 0.000 1.038 306 V CB -0.651 31.158 31.823 -0.024 0.000 0.646 306 V HN 0.523 nan 8.190 nan 0.000 0.447 307 R N -0.012 120.526 120.500 0.064 0.000 2.152 307 R HA -0.086 4.250 4.340 -0.005 0.000 0.232 307 R C 2.359 178.671 176.300 0.021 0.000 1.117 307 R CA 1.072 57.193 56.100 0.035 0.000 0.981 307 R CB -0.747 29.552 30.300 -0.002 0.000 0.870 307 R HN 0.618 nan 8.270 nan 0.000 0.451 308 G N -0.418 108.374 108.800 -0.012 0.000 2.516 308 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.221 308 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.221 308 G C 0.682 175.433 174.900 -0.250 0.000 1.107 308 G CA 0.704 45.708 45.100 -0.160 0.000 0.747 308 G HN 0.370 nan 8.290 nan 0.000 0.567 309 Y N -0.196 120.103 120.300 -0.002 0.000 2.467 309 Y HA 0.412 4.959 4.550 -0.006 0.000 0.250 309 Y C 1.168 177.069 175.900 0.002 0.000 1.155 309 Y CA -0.934 57.170 58.100 0.006 0.000 1.249 309 Y CB 0.423 38.893 38.460 0.017 0.000 1.146 309 Y HN 0.006 nan 8.280 nan 0.000 0.524 310 I N 1.369 122.003 120.570 0.106 0.000 2.496 310 I HA 0.255 4.422 4.170 -0.005 0.000 0.285 310 I C 0.553 176.692 176.117 0.035 0.000 1.080 310 I CA 0.035 61.373 61.300 0.063 0.000 1.404 310 I CB 0.408 38.430 38.000 0.037 0.000 1.403 310 I HN 0.092 nan 8.210 nan 0.000 0.539 311 K N 0.000 120.421 120.400 0.034 0.000 2.780 311 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 311 K CA 0.000 56.299 56.287 0.021 0.000 0.838 311 K CB 0.000 32.516 32.500 0.027 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543