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 1q8f_1_C DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI 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 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.318 56.287 0.052 0.000 0.838 3 K CB 0.000 32.530 32.500 0.050 0.000 1.064 4 R N 2.298 122.832 120.500 0.057 0.000 2.207 4 R HA 0.239 4.578 4.340 -0.003 0.000 0.334 4 R C -0.518 175.816 176.300 0.057 0.000 1.013 4 R CA -0.516 55.615 56.100 0.053 0.000 0.858 4 R CB 0.767 31.102 30.300 0.057 0.000 1.094 4 R HN 0.454 nan 8.270 nan 0.000 0.457 5 K N 3.958 124.387 120.400 0.048 0.000 2.368 5 K HA 0.262 4.580 4.320 -0.003 0.000 0.282 5 K C 0.610 177.242 176.600 0.054 0.000 1.035 5 K CA 0.127 56.445 56.287 0.051 0.000 0.973 5 K CB 0.610 33.133 32.500 0.038 0.000 0.957 5 K HN 0.555 nan 8.250 nan 0.000 0.474 6 I N -0.459 120.152 120.570 0.067 0.000 2.865 6 I HA 0.517 4.686 4.170 -0.003 0.000 0.302 6 I C -0.954 175.215 176.117 0.087 0.000 1.140 6 I CA -1.233 60.109 61.300 0.070 0.000 1.021 6 I CB 1.757 39.804 38.000 0.078 0.000 1.233 6 I HN 0.411 nan 8.210 nan 0.000 0.427 7 I N 4.904 125.523 120.570 0.082 0.000 2.378 7 I HA 0.350 4.518 4.170 -0.003 0.000 0.291 7 I C -0.946 175.230 176.117 0.098 0.000 0.992 7 I CA -0.758 60.615 61.300 0.121 0.000 1.154 7 I CB 1.894 39.966 38.000 0.121 0.000 1.315 7 I HN 0.436 nan 8.210 nan 0.000 0.448 8 L N 6.797 128.083 121.223 0.106 0.000 2.262 8 L HA 0.429 4.767 4.340 -0.003 0.000 0.288 8 L C -0.734 176.182 176.870 0.077 0.000 1.035 8 L CA 0.106 54.997 54.840 0.084 0.000 0.820 8 L CB 1.031 43.141 42.059 0.084 0.000 1.204 8 L HN 0.489 nan 8.230 nan 0.000 0.424 9 D N 4.513 124.950 120.400 0.062 0.000 2.303 9 D HA 0.624 5.263 4.640 -0.003 0.000 0.236 9 D C -0.846 175.479 176.300 0.041 0.000 1.068 9 D CA -0.163 53.867 54.000 0.051 0.000 0.830 9 D CB 0.794 41.620 40.800 0.042 0.000 1.109 9 D HN 0.809 nan 8.370 nan 0.000 0.496 10 C N 2.359 121.678 119.300 0.032 0.000 3.318 10 C HA 0.747 5.205 4.460 -0.003 0.000 0.322 10 C C -1.543 173.454 174.990 0.011 0.000 1.398 10 C CA -0.893 58.141 59.018 0.027 0.000 1.339 10 C CB 1.732 29.490 27.740 0.030 0.000 1.668 10 C HN 0.658 nan 8.230 nan 0.000 0.462 11 D N -1.010 119.394 120.400 0.005 0.000 2.739 11 D HA 0.346 4.985 4.640 -0.003 0.000 0.335 11 D C -3.026 173.236 176.300 -0.064 0.000 1.216 11 D CA -1.248 52.745 54.000 -0.012 0.000 0.808 11 D CB 0.183 40.999 40.800 0.028 0.000 1.121 11 D HN 0.375 nan 8.370 nan 0.000 0.499 12 P HA 0.386 nan 4.420 nan 0.000 0.267 12 P C 0.607 177.812 177.300 -0.159 0.000 1.209 12 P CA 0.860 63.895 63.100 -0.107 0.000 0.763 12 P CB 0.789 32.435 31.700 -0.089 0.000 0.816 13 G N 2.477 111.135 108.800 -0.237 0.000 3.421 13 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.686 13 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.686 13 G C 0.242 175.083 174.900 -0.099 0.000 1.056 13 G CA -0.641 44.288 45.100 -0.285 0.000 0.891 13 G HN 0.528 nan 8.290 nan 0.000 0.514 14 H N 1.344 120.491 119.070 0.127 0.000 2.267 14 H HA -0.082 4.472 4.556 -0.003 0.000 0.297 14 H C 2.514 177.906 175.328 0.107 0.000 1.080 14 H CA 2.444 58.587 56.048 0.157 0.000 1.278 14 H CB 0.180 30.091 29.762 0.249 0.000 1.365 14 H HN 0.695 nan 8.280 nan 0.000 0.489 15 D N 0.501 121.073 120.400 0.287 0.000 2.224 15 D HA -0.126 4.512 4.640 -0.003 0.000 0.205 15 D C 1.104 177.497 176.300 0.155 0.000 0.965 15 D CA 1.139 55.266 54.000 0.211 0.000 0.852 15 D CB -0.562 40.395 40.800 0.262 0.000 0.947 15 D HN 0.402 nan 8.370 nan 0.000 0.494 16 D N 1.613 122.081 120.400 0.114 0.000 2.133 16 D HA -0.120 4.519 4.640 -0.003 0.000 0.195 16 D C 2.214 178.550 176.300 0.059 0.000 0.997 16 D CA 2.239 56.282 54.000 0.071 0.000 0.840 16 D CB -0.259 40.553 40.800 0.021 0.000 0.947 16 D HN 0.359 nan 8.370 nan 0.000 0.452 17 A N 0.643 123.486 122.820 0.039 0.000 1.933 17 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 17 A C 2.027 179.649 177.584 0.063 0.000 1.175 17 A CA 0.962 53.016 52.037 0.029 0.000 0.628 17 A CB -0.476 18.529 19.000 0.008 0.000 0.814 17 A HN 0.126 nan 8.150 nan 0.000 0.444 18 I N -0.019 120.605 120.570 0.091 0.000 2.252 18 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 18 I C 2.912 179.124 176.117 0.158 0.000 1.102 18 I CA 1.250 62.636 61.300 0.143 0.000 1.385 18 I CB -1.770 36.334 38.000 0.174 0.000 1.064 18 I HN 0.345 nan 8.210 nan 0.000 0.414 19 A N 1.313 124.221 122.820 0.147 0.000 1.908 19 A HA -0.182 4.137 4.320 -0.003 0.000 0.218 19 A C 2.407 180.066 177.584 0.125 0.000 1.181 19 A CA 1.496 53.618 52.037 0.142 0.000 0.627 19 A CB -0.820 18.259 19.000 0.132 0.000 0.818 19 A HN 0.369 nan 8.150 nan 0.000 0.445 20 I N -0.857 119.773 120.570 0.100 0.000 2.163 20 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 20 I C 2.768 178.958 176.117 0.123 0.000 1.085 20 I CA 1.723 63.077 61.300 0.091 0.000 1.347 20 I CB -0.319 37.712 38.000 0.051 0.000 1.044 20 I HN 0.414 nan 8.210 nan 0.000 0.408 21 M N 0.547 120.215 119.600 0.113 0.000 2.108 21 M HA -0.250 4.228 4.480 -0.003 0.000 0.261 21 M C 2.333 178.800 176.300 0.277 0.000 1.066 21 M CA 2.127 57.508 55.300 0.136 0.000 1.107 21 M CB -0.368 32.264 32.600 0.053 0.000 1.356 21 M HN 0.210 nan 8.290 nan 0.000 0.406 22 M N -0.508 119.217 119.600 0.208 0.000 2.123 22 M HA -0.094 4.385 4.480 -0.003 0.000 0.263 22 M C 2.311 178.725 176.300 0.189 0.000 1.069 22 M CA 1.656 57.073 55.300 0.195 0.000 1.133 22 M CB -0.676 32.003 32.600 0.133 0.000 1.356 22 M HN 0.394 nan 8.290 nan 0.000 0.415 23 A N 0.493 123.410 122.820 0.163 0.000 1.933 23 A HA -0.037 4.282 4.320 -0.003 0.000 0.218 23 A C 2.311 179.982 177.584 0.145 0.000 1.175 23 A CA 1.898 54.022 52.037 0.145 0.000 0.628 23 A CB -0.876 18.198 19.000 0.124 0.000 0.814 23 A HN 0.503 nan 8.150 nan 0.000 0.444 24 A N -1.266 121.652 122.820 0.163 0.000 2.119 24 A HA 0.033 4.352 4.320 -0.003 0.000 0.217 24 A C 1.983 179.628 177.584 0.101 0.000 1.153 24 A CA 2.049 54.173 52.037 0.146 0.000 0.692 24 A CB -0.177 18.936 19.000 0.189 0.000 0.799 24 A HN 0.415 nan 8.150 nan 0.000 0.458 25 K N -0.841 119.621 120.400 0.104 0.000 2.329 25 K HA 0.102 4.420 4.320 -0.003 0.000 0.198 25 K C 0.486 177.072 176.600 -0.022 0.000 1.085 25 K CA 0.193 56.447 56.287 -0.055 0.000 0.961 25 K CB -0.307 32.095 32.500 -0.164 0.000 0.971 25 K HN 0.499 nan 8.250 nan 0.000 0.502 26 H N 2.178 121.252 119.070 0.007 0.000 2.803 26 H HA 0.088 4.642 4.556 -0.002 0.000 0.330 26 H C -1.757 173.577 175.328 0.010 0.000 1.057 26 H CA -1.257 54.796 56.048 0.008 0.000 1.458 26 H CB 1.304 31.085 29.762 0.031 0.000 1.470 26 H HN 0.060 nan 8.280 nan 0.000 0.560 27 P HA -0.115 nan 4.420 nan 0.000 0.225 27 P C 0.583 177.942 177.300 0.098 0.000 1.148 27 P CA 1.171 64.233 63.100 -0.065 0.000 0.779 27 P CB 0.202 31.811 31.700 -0.152 0.000 0.780 28 A N -0.632 122.394 122.820 0.342 0.000 2.208 28 A HA 0.115 4.433 4.320 -0.003 0.000 0.209 28 A C 1.100 178.783 177.584 0.166 0.000 1.161 28 A CA 0.469 52.659 52.037 0.255 0.000 0.782 28 A CB -0.384 18.782 19.000 0.278 0.000 0.816 28 A HN 0.060 nan 8.150 nan 0.000 0.477 29 I N 0.219 120.893 120.570 0.174 0.000 2.441 29 I HA 0.298 4.466 4.170 -0.003 0.000 0.295 29 I C -1.223 174.951 176.117 0.096 0.000 0.994 29 I CA -0.689 60.684 61.300 0.122 0.000 1.144 29 I CB 1.573 39.651 38.000 0.131 0.000 1.314 29 I HN 0.005 nan 8.210 nan 0.000 0.445 30 D N 6.127 126.575 120.400 0.080 0.000 2.472 30 D HA 0.238 4.876 4.640 -0.003 0.000 0.234 30 D C -0.819 175.528 176.300 0.078 0.000 1.088 30 D CA -0.491 53.550 54.000 0.070 0.000 0.882 30 D CB 0.738 41.572 40.800 0.058 0.000 1.037 30 D HN 0.251 nan 8.370 nan 0.000 0.520 31 L N 5.236 126.509 121.223 0.084 0.000 2.342 31 L HA 0.235 4.573 4.340 -0.003 0.000 0.285 31 L C 0.596 177.527 176.870 0.102 0.000 1.095 31 L CA 0.092 54.988 54.840 0.094 0.000 0.843 31 L CB 0.305 42.420 42.059 0.095 0.000 1.201 31 L HN 0.507 nan 8.230 nan 0.000 0.445 32 L N 4.438 125.736 121.223 0.125 0.000 2.131 32 L HA 0.294 4.632 4.340 -0.003 0.000 0.206 32 L C 1.129 178.127 176.870 0.213 0.000 1.087 32 L CA 0.699 55.637 54.840 0.164 0.000 0.767 32 L CB -0.526 41.640 42.059 0.178 0.000 0.917 32 L HN 0.798 nan 8.230 nan 0.000 0.441 33 G N -0.513 108.415 108.800 0.214 0.000 2.632 33 G HA2 0.535 4.494 3.960 -0.003 0.000 0.292 33 G HA3 0.535 4.494 3.960 -0.003 0.000 0.292 33 G C -1.697 173.293 174.900 0.149 0.000 1.465 33 G CA -0.549 44.658 45.100 0.179 0.000 0.824 33 G HN -0.102 nan 8.290 nan 0.000 0.509 34 I N 1.712 122.343 120.570 0.102 0.000 2.389 34 I HA 0.417 4.585 4.170 -0.003 0.000 0.288 34 I C 0.363 176.542 176.117 0.104 0.000 0.999 34 I CA -0.655 60.693 61.300 0.081 0.000 1.129 34 I CB 2.254 40.270 38.000 0.026 0.000 1.288 34 I HN 0.582 nan 8.210 nan 0.000 0.444 35 T N 4.772 119.389 114.554 0.104 0.000 2.859 35 T HA 0.680 5.028 4.350 -0.003 0.000 0.281 35 T C -0.334 174.389 174.700 0.039 0.000 1.005 35 T CA -0.747 61.408 62.100 0.091 0.000 1.025 35 T CB 1.816 70.747 68.868 0.105 0.000 0.977 35 T HN 0.166 nan 8.240 nan 0.000 0.458 36 I N 2.384 122.959 120.570 0.008 0.000 2.530 36 I HA 0.646 4.814 4.170 -0.003 0.000 0.297 36 I C -0.270 175.837 176.117 -0.017 0.000 1.011 36 I CA -1.153 60.139 61.300 -0.013 0.000 1.107 36 I CB 1.678 39.656 38.000 -0.037 0.000 1.285 36 I HN 0.583 nan 8.210 nan 0.000 0.436 37 V N 4.358 124.269 119.914 -0.006 0.000 3.040 37 V HA 0.797 4.915 4.120 -0.003 0.000 0.312 37 V C -0.053 176.045 176.094 0.007 0.000 1.115 37 V CA -0.627 61.673 62.300 0.001 0.000 0.998 37 V CB 2.214 34.042 31.823 0.009 0.000 1.042 37 V HN 0.917 nan 8.190 nan 0.000 0.433 38 A N 2.911 125.738 122.820 0.012 0.000 2.462 38 A HA 0.744 5.063 4.320 -0.003 0.000 0.243 38 A C 0.856 178.467 177.584 0.045 0.000 1.076 38 A CA 0.828 52.880 52.037 0.025 0.000 0.773 38 A CB 0.227 19.240 19.000 0.022 0.000 1.010 38 A HN 1.924 nan 8.150 nan 0.000 0.493 39 G N 0.694 109.552 108.800 0.096 0.000 3.307 39 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.147 39 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.147 39 G C 0.775 175.878 174.900 0.339 0.000 1.183 39 G CA 0.402 45.636 45.100 0.224 0.000 1.485 39 G HN 0.588 nan 8.290 nan 0.000 0.726 40 N N 0.072 118.893 118.700 0.202 0.000 2.096 40 N HA -0.099 4.640 4.740 -0.003 0.000 0.195 40 N C 0.864 176.401 175.510 0.046 0.000 1.017 40 N CA 1.552 54.574 53.050 -0.046 0.000 0.870 40 N CB 0.034 38.328 38.487 -0.322 0.000 1.024 40 N HN 0.200 nan 8.380 nan 0.000 0.434 41 Q N -0.698 119.131 119.800 0.047 0.000 2.668 41 Q HA 0.215 4.553 4.340 -0.003 0.000 0.298 41 Q C -0.480 175.555 176.000 0.058 0.000 1.071 41 Q CA -0.459 55.381 55.803 0.062 0.000 0.789 41 Q CB 1.428 30.186 28.738 0.034 0.000 1.497 41 Q HN 0.198 nan 8.270 nan 0.000 0.460 42 T N -1.127 113.458 114.554 0.050 0.000 2.855 42 T HA 0.048 4.396 4.350 -0.003 0.000 0.314 42 T C 1.296 176.007 174.700 0.017 0.000 1.077 42 T CA -0.326 61.796 62.100 0.037 0.000 1.095 42 T CB 0.347 69.235 68.868 0.033 0.000 0.987 42 T HN 0.488 nan 8.240 nan 0.000 0.546 43 L N 1.355 122.585 121.223 0.013 0.000 2.131 43 L HA -0.054 4.285 4.340 -0.003 0.000 0.210 43 L C 2.343 179.205 176.870 -0.014 0.000 1.092 43 L CA 2.126 56.965 54.840 -0.002 0.000 0.759 43 L CB -1.116 40.943 42.059 0.001 0.000 0.903 43 L HN 0.910 nan 8.230 nan 0.000 0.435 44 D N -0.636 119.760 120.400 -0.008 0.000 2.123 44 D HA -0.282 4.357 4.640 -0.003 0.000 0.196 44 D C 1.778 178.062 176.300 -0.027 0.000 0.992 44 D CA 1.729 55.719 54.000 -0.016 0.000 0.833 44 D CB -0.299 40.496 40.800 -0.008 0.000 0.954 44 D HN 0.427 nan 8.370 nan 0.000 0.455 45 K N 0.061 120.449 120.400 -0.020 0.000 2.044 45 K HA -0.049 4.270 4.320 -0.003 0.000 0.204 45 K C 2.547 179.118 176.600 -0.048 0.000 1.049 45 K CA 1.658 57.928 56.287 -0.029 0.000 0.945 45 K CB -0.259 32.233 32.500 -0.013 0.000 0.724 45 K HN 0.339 nan 8.250 nan 0.000 0.440 46 T N 0.437 114.966 114.554 -0.041 0.000 2.867 46 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 46 T C 1.875 176.533 174.700 -0.071 0.000 1.057 46 T CA 0.774 62.839 62.100 -0.057 0.000 1.136 46 T CB -0.206 68.638 68.868 -0.040 0.000 0.874 46 T HN 0.038 nan 8.240 nan 0.000 0.466 47 L N 0.888 122.072 121.223 -0.065 0.000 2.027 47 L HA 0.235 4.574 4.340 -0.003 0.000 0.206 47 L C 2.382 179.189 176.870 -0.104 0.000 1.074 47 L CA 1.358 56.150 54.840 -0.080 0.000 0.745 47 L CB -0.692 41.325 42.059 -0.070 0.000 0.898 47 L HN 0.270 nan 8.230 nan 0.000 0.433 48 I N 0.115 120.626 120.570 -0.099 0.000 2.208 48 I HA -0.329 3.839 4.170 -0.003 0.000 0.245 48 I C 2.071 178.078 176.117 -0.184 0.000 1.097 48 I CA 1.250 62.475 61.300 -0.126 0.000 1.363 48 I CB -0.519 37.425 38.000 -0.094 0.000 1.051 48 I HN 0.414 nan 8.210 nan 0.000 0.413 49 N N 1.117 119.719 118.700 -0.163 0.000 2.084 49 N HA -0.136 4.602 4.740 -0.003 0.000 0.190 49 N C 1.909 177.280 175.510 -0.232 0.000 1.030 49 N CA 1.668 54.595 53.050 -0.205 0.000 0.849 49 N CB -0.954 37.447 38.487 -0.144 0.000 1.012 49 N HN 0.425 nan 8.380 nan 0.000 0.423 50 G N 1.505 110.206 108.800 -0.165 0.000 2.446 50 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.217 50 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.217 50 G C 1.707 176.503 174.900 -0.174 0.000 1.168 50 G CA 0.485 45.500 45.100 -0.142 0.000 0.771 50 G HN 0.231 nan 8.290 nan 0.000 0.551 51 L N 0.109 121.219 121.223 -0.189 0.000 2.056 51 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 51 L C 2.700 179.408 176.870 -0.270 0.000 1.078 51 L CA 1.185 55.908 54.840 -0.194 0.000 0.749 51 L CB -0.541 41.416 42.059 -0.169 0.000 0.901 51 L HN 0.272 nan 8.230 nan 0.000 0.433 52 N N -0.636 117.809 118.700 -0.426 0.000 2.069 52 N HA -0.184 4.554 4.740 -0.003 0.000 0.191 52 N C 1.841 176.914 175.510 -0.728 0.000 1.031 52 N CA 1.203 53.791 53.050 -0.771 0.000 0.852 52 N CB -0.060 37.546 38.487 -1.469 0.000 1.018 52 N HN 0.035 nan 8.380 nan 0.000 0.423 53 V N 0.745 120.345 119.914 -0.522 0.000 2.295 53 V HA -0.300 3.818 4.120 -0.003 0.000 0.246 53 V C 2.375 178.401 176.094 -0.112 0.000 1.049 53 V CA 1.387 63.566 62.300 -0.202 0.000 1.024 53 V CB -0.513 31.245 31.823 -0.108 0.000 0.648 53 V HN 0.526 nan 8.190 nan 0.000 0.447 54 C N -0.734 118.494 119.300 -0.120 0.000 2.425 54 C HA -0.179 4.280 4.460 -0.003 0.000 0.277 54 C C 2.824 177.785 174.990 -0.048 0.000 1.280 54 C CA 1.403 60.384 59.018 -0.062 0.000 1.744 54 C CB -0.952 26.747 27.740 -0.068 0.000 1.989 54 C HN 0.674 nan 8.230 nan 0.000 0.491 55 Q N 1.305 121.053 119.800 -0.087 0.000 2.046 55 Q HA -0.253 4.085 4.340 -0.003 0.000 0.200 55 Q C 2.195 178.195 176.000 0.000 0.000 0.975 55 Q CA 1.934 57.706 55.803 -0.050 0.000 0.836 55 Q CB -0.125 28.567 28.738 -0.077 0.000 0.896 55 Q HN 0.584 nan 8.270 nan 0.000 0.428 56 K N 0.350 120.762 120.400 0.021 0.000 2.057 56 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 56 K C 1.537 178.168 176.600 0.052 0.000 1.049 56 K CA 1.405 57.750 56.287 0.097 0.000 0.931 56 K CB -0.145 32.505 32.500 0.251 0.000 0.714 56 K HN 0.322 nan 8.250 nan 0.000 0.440 57 L N 0.792 122.025 121.223 0.016 0.000 2.592 57 L HA 0.174 4.513 4.340 -0.003 0.000 0.227 57 L C -0.354 176.599 176.870 0.138 0.000 1.127 57 L CA 0.091 54.932 54.840 0.002 0.000 0.884 57 L CB -0.314 41.640 42.059 -0.176 0.000 1.065 57 L HN 0.284 nan 8.230 nan 0.000 0.457 58 E N 0.689 120.941 120.200 0.087 0.000 2.320 58 E HA -0.221 4.128 4.350 -0.003 0.000 0.234 58 E C -0.148 176.509 176.600 0.096 0.000 1.183 58 E CA 0.241 56.690 56.400 0.081 0.000 0.713 58 E CB -1.571 28.181 29.700 0.087 0.000 1.226 58 E HN 0.467 nan 8.360 nan 0.000 0.382 59 I N 1.614 122.235 120.570 0.083 0.000 2.301 59 I HA 0.076 4.245 4.170 -0.003 0.000 0.292 59 I C 0.648 176.784 176.117 0.032 0.000 1.046 59 I CA -0.307 61.042 61.300 0.083 0.000 1.282 59 I CB 0.548 38.603 38.000 0.092 0.000 1.409 59 I HN 0.067 nan 8.210 nan 0.000 0.484 60 N N 7.070 125.787 118.700 0.028 0.000 3.322 60 N HA 0.239 4.978 4.740 -0.003 0.000 0.290 60 N C -0.878 174.634 175.510 0.003 0.000 1.297 60 N CA 0.034 53.087 53.050 0.005 0.000 1.167 60 N CB 1.143 39.633 38.487 0.005 0.000 1.434 60 N HN 0.213 nan 8.380 nan 0.000 0.526 61 V N 2.364 122.274 119.914 -0.007 0.000 2.656 61 V HA 0.423 4.541 4.120 -0.003 0.000 0.307 61 V C -2.038 174.016 176.094 -0.067 0.000 1.051 61 V CA -1.677 60.619 62.300 -0.006 0.000 0.893 61 V CB 2.632 34.470 31.823 0.025 0.000 0.999 61 V HN 0.269 nan 8.190 nan 0.000 0.426 62 P HA 0.236 nan 4.420 nan 0.000 0.271 62 P C -0.912 176.164 177.300 -0.373 0.000 1.216 62 P CA 0.005 62.928 63.100 -0.294 0.000 0.776 62 P CB 1.118 32.597 31.700 -0.367 0.000 0.881 63 V N 4.182 123.811 119.914 -0.475 0.000 2.417 63 V HA 0.315 4.433 4.120 -0.003 0.000 0.291 63 V C -0.537 175.236 176.094 -0.535 0.000 1.024 63 V CA -0.448 61.645 62.300 -0.345 0.000 0.861 63 V CB 0.761 32.461 31.823 -0.206 0.000 0.985 63 V HN 0.406 nan 8.190 nan 0.000 0.436 64 Y N 2.380 122.555 120.300 -0.208 0.000 2.393 64 Y HA 0.733 5.281 4.550 -0.003 0.000 0.341 64 Y C 0.481 176.276 175.900 -0.176 0.000 0.988 64 Y CA -0.758 57.222 58.100 -0.200 0.000 1.078 64 Y CB 1.822 40.139 38.460 -0.239 0.000 1.203 64 Y HN 0.689 nan 8.280 nan 0.000 0.453 65 A N 1.912 124.692 122.820 -0.066 0.000 2.331 65 A HA 0.719 5.037 4.320 -0.003 0.000 0.283 65 A C 0.495 177.879 177.584 -0.332 0.000 1.142 65 A CA 0.357 52.312 52.037 -0.136 0.000 0.812 65 A CB 0.161 19.095 19.000 -0.110 0.000 1.074 65 A HN 0.943 nan 8.150 nan 0.000 0.497 66 G N 1.161 109.799 108.800 -0.270 0.000 3.310 66 G HA2 0.484 4.442 3.960 -0.003 0.000 0.176 66 G HA3 0.484 4.442 3.960 -0.003 0.000 0.176 66 G C 0.025 174.887 174.900 -0.062 0.000 1.307 66 G CA -0.644 44.243 45.100 -0.354 0.000 0.935 66 G HN 0.530 nan 8.290 nan 0.000 0.628 67 M N 2.520 122.172 119.600 0.087 0.000 2.217 67 M HA 0.205 4.684 4.480 -0.003 0.000 0.352 67 M C -1.604 174.731 176.300 0.058 0.000 1.376 67 M CA -2.296 53.077 55.300 0.121 0.000 1.107 67 M CB 1.162 33.813 32.600 0.085 0.000 1.723 67 M HN 0.225 nan 8.290 nan 0.000 0.461 68 P HA 0.062 nan 4.420 nan 0.000 0.251 68 P C -0.349 176.966 177.300 0.025 0.000 1.223 68 P CA 0.657 63.779 63.100 0.037 0.000 0.796 68 P CB 0.810 32.535 31.700 0.042 0.000 1.068 69 Q N 0.067 119.879 119.800 0.020 0.000 2.456 69 Q HA 0.423 4.761 4.340 -0.003 0.000 0.284 69 Q C -2.743 173.250 176.000 -0.011 0.000 1.061 69 Q CA -2.311 53.493 55.803 0.003 0.000 0.799 69 Q CB 2.679 31.419 28.738 0.004 0.000 1.445 69 Q HN -0.039 nan 8.270 nan 0.000 0.411 70 P HA 0.069 nan 4.420 nan 0.000 0.273 70 P C 0.563 177.842 177.300 -0.036 0.000 1.250 70 P CA -0.045 63.023 63.100 -0.054 0.000 0.793 70 P CB 0.623 32.264 31.700 -0.099 0.000 1.011 71 I N -2.499 118.049 120.570 -0.037 0.000 2.493 71 I HA -0.070 4.099 4.170 -0.003 0.000 0.254 71 I C 1.782 177.888 176.117 -0.018 0.000 1.160 71 I CA 1.633 62.919 61.300 -0.022 0.000 1.445 71 I CB -0.245 37.744 38.000 -0.019 0.000 1.086 71 I HN 0.189 nan 8.210 nan 0.000 0.433 72 M N 0.562 120.149 119.600 -0.022 0.000 1.905 72 M HA 0.203 4.682 4.480 -0.003 0.000 0.222 72 M C 0.719 177.014 176.300 -0.009 0.000 1.280 72 M CA -0.130 55.164 55.300 -0.009 0.000 0.985 72 M CB 0.654 33.256 32.600 0.004 0.000 1.689 72 M HN 0.191 nan 8.290 nan 0.000 0.600 73 R N 1.386 121.877 120.500 -0.015 0.000 2.652 73 R HA 0.302 4.640 4.340 -0.003 0.000 0.271 73 R C -0.641 175.640 176.300 -0.030 0.000 1.129 73 R CA -0.443 55.651 56.100 -0.009 0.000 1.200 73 R CB 0.130 30.428 30.300 -0.003 0.000 1.146 73 R HN 0.240 nan 8.270 nan 0.000 0.581 74 Q N 0.965 120.750 119.800 -0.026 0.000 2.304 74 Q HA -0.001 4.337 4.340 -0.003 0.000 0.260 74 Q C -0.531 175.448 176.000 -0.035 0.000 0.965 74 Q CA -0.128 55.664 55.803 -0.018 0.000 0.898 74 Q CB 1.163 29.901 28.738 0.000 0.000 1.196 74 Q HN 0.471 nan 8.270 nan 0.000 0.402 75 Q N 3.075 122.862 119.800 -0.021 0.000 2.330 75 Q HA 0.186 4.524 4.340 -0.003 0.000 0.279 75 Q C -0.687 175.318 176.000 0.008 0.000 1.024 75 Q CA 0.031 55.820 55.803 -0.023 0.000 0.900 75 Q CB 0.426 29.166 28.738 0.003 0.000 1.221 75 Q HN 0.622 nan 8.270 nan 0.000 0.396 76 I N 0.857 121.421 120.570 -0.011 0.000 2.797 76 I HA 0.780 4.948 4.170 -0.003 0.000 0.307 76 I C -0.576 175.648 176.117 0.179 0.000 1.033 76 I CA -1.228 60.123 61.300 0.085 0.000 1.071 76 I CB 1.825 39.837 38.000 0.020 0.000 1.255 76 I HN 0.428 nan 8.210 nan 0.000 0.445 77 V N 0.573 120.658 119.914 0.285 0.000 3.141 77 V HA 0.917 5.035 4.120 -0.003 0.000 0.312 77 V C -0.023 176.264 176.094 0.322 0.000 1.157 77 V CA -0.435 62.053 62.300 0.312 0.000 1.041 77 V CB 1.555 33.495 31.823 0.196 0.000 1.071 77 V HN 1.066 nan 8.190 nan 0.000 0.441 78 A N 0.776 123.661 122.820 0.108 0.000 3.113 78 A HA 0.394 4.713 4.320 -0.003 0.000 0.307 78 A C 0.901 178.578 177.584 0.154 0.000 1.025 78 A CA 0.255 52.323 52.037 0.052 0.000 1.012 78 A CB -0.777 17.942 19.000 -0.468 0.000 1.085 78 A HN 1.008 nan 8.150 nan 0.000 0.519 79 D N 1.016 121.517 120.400 0.169 0.000 2.263 79 D HA -0.230 4.408 4.640 -0.003 0.000 0.208 79 D C 1.137 177.515 176.300 0.130 0.000 0.971 79 D CA 1.233 55.328 54.000 0.158 0.000 0.867 79 D CB -0.253 40.627 40.800 0.132 0.000 0.929 79 D HN 0.538 nan 8.370 nan 0.000 0.492 80 N N 1.575 120.328 118.700 0.089 0.000 2.166 80 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 80 N C 1.738 177.218 175.510 -0.049 0.000 1.019 80 N CA 0.813 53.867 53.050 0.007 0.000 0.856 80 N CB -0.382 38.076 38.487 -0.048 0.000 0.993 80 N HN 0.239 nan 8.380 nan 0.000 0.426 81 I N 0.346 120.874 120.570 -0.070 0.000 2.494 81 I HA -0.038 4.131 4.170 -0.003 0.000 0.250 81 I C 1.116 177.112 176.117 -0.203 0.000 1.112 81 I CA 0.943 62.099 61.300 -0.241 0.000 1.438 81 I CB -1.124 36.647 38.000 -0.382 0.000 1.111 81 I HN 0.168 nan 8.210 nan 0.000 0.431 82 H N 0.272 119.476 119.070 0.223 0.000 2.705 82 H HA 0.457 5.011 4.556 -0.003 0.000 0.269 82 H C 0.970 176.457 175.328 0.264 0.000 0.998 82 H CA 0.498 56.745 56.048 0.332 0.000 1.193 82 H CB 0.491 30.399 29.762 0.244 0.000 1.485 82 H HN 0.372 nan 8.280 nan 0.000 0.521 83 G N 0.617 109.607 108.800 0.317 0.000 2.756 83 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.678 83 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.678 83 G C -0.041 174.924 174.900 0.109 0.000 1.349 83 G CA -0.060 45.147 45.100 0.178 0.000 0.847 83 G HN 0.330 nan 8.290 nan 0.000 0.548 84 D N -0.728 119.714 120.400 0.071 0.000 2.219 84 D HA 0.007 4.645 4.640 -0.003 0.000 0.205 84 D C 2.696 179.015 176.300 0.031 0.000 0.970 84 D CA 2.592 56.625 54.000 0.054 0.000 0.851 84 D CB 0.132 40.960 40.800 0.047 0.000 0.943 84 D HN 0.740 nan 8.370 nan 0.000 0.488 85 T N -4.222 110.331 114.554 -0.000 0.000 3.043 85 T HA 0.208 4.556 4.350 -0.003 0.000 0.263 85 T C 1.847 176.539 174.700 -0.013 0.000 1.094 85 T CA 0.836 62.928 62.100 -0.014 0.000 1.127 85 T CB 0.398 69.244 68.868 -0.036 0.000 0.905 85 T HN 0.173 nan 8.240 nan 0.000 0.490 86 G N 0.840 109.651 108.800 0.018 0.000 2.225 86 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.254 86 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.254 86 G C 0.155 175.031 174.900 -0.039 0.000 0.988 86 G CA 0.264 45.385 45.100 0.036 0.000 0.625 86 G HN 0.827 nan 8.290 nan 0.000 0.527 87 L N 1.628 122.766 121.223 -0.142 0.000 2.928 87 L HA 0.496 4.835 4.340 -0.003 0.000 0.318 87 L C -0.373 176.310 176.870 -0.311 0.000 1.305 87 L CA -0.867 53.731 54.840 -0.404 0.000 0.756 87 L CB 0.437 42.344 42.059 -0.254 0.000 1.155 87 L HN 0.057 nan 8.230 nan 0.000 0.561 88 D N 0.614 120.807 120.400 -0.345 0.000 2.472 88 D HA 0.540 5.178 4.640 -0.003 0.000 0.237 88 D C 1.107 177.169 176.300 -0.397 0.000 1.141 88 D CA 1.660 55.321 54.000 -0.566 0.000 0.875 88 D CB 1.183 41.187 40.800 -1.327 0.000 1.192 88 D HN 0.534 nan 8.370 nan 0.000 0.450 89 G N 2.163 110.846 108.800 -0.196 0.000 2.483 89 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.196 89 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.196 89 G C -2.275 172.564 174.900 -0.102 0.000 2.335 89 G CA -0.483 44.597 45.100 -0.033 0.000 1.576 89 G HN 0.576 nan 8.290 nan 0.000 0.499 90 P HA 0.556 nan 4.420 nan 0.000 0.271 90 P C -0.683 176.331 177.300 -0.477 0.000 1.218 90 P CA 0.120 62.972 63.100 -0.412 0.000 0.780 90 P CB 1.943 33.255 31.700 -0.647 0.000 0.901 91 V N 3.679 123.298 119.914 -0.491 0.000 2.444 91 V HA 0.352 4.471 4.120 -0.003 0.000 0.294 91 V C -0.103 175.755 176.094 -0.393 0.000 1.022 91 V CA -0.335 61.774 62.300 -0.317 0.000 0.850 91 V CB 0.712 32.447 31.823 -0.146 0.000 0.992 91 V HN 0.364 nan 8.190 nan 0.000 0.426 92 F N 1.792 121.721 119.950 -0.036 0.000 2.483 92 F HA 0.572 5.097 4.527 -0.003 0.000 0.329 92 F C 0.860 176.644 175.800 -0.027 0.000 1.064 92 F CA -0.869 57.110 58.000 -0.034 0.000 0.986 92 F CB 0.942 39.916 39.000 -0.042 0.000 1.218 92 F HN 0.359 nan 8.300 nan 0.000 0.484 93 E N 1.329 121.640 120.200 0.186 0.000 2.409 93 E HA 0.156 4.504 4.350 -0.003 0.000 0.257 93 E C -2.215 174.433 176.600 0.081 0.000 1.150 93 E CA -1.729 54.728 56.400 0.096 0.000 0.942 93 E CB -0.268 29.474 29.700 0.071 0.000 0.979 93 E HN 0.220 nan 8.360 nan 0.000 0.447 94 P HA -0.050 nan 4.420 nan 0.000 0.264 94 P C -0.337 176.965 177.300 0.003 0.000 1.183 94 P CA -0.136 62.977 63.100 0.021 0.000 0.763 94 P CB 0.253 31.960 31.700 0.011 0.000 0.807 95 L N 4.161 125.374 121.223 -0.018 0.000 2.410 95 L HA 0.148 4.487 4.340 -0.003 0.000 0.273 95 L C 1.250 178.096 176.870 -0.040 0.000 1.144 95 L CA 1.048 55.860 54.840 -0.047 0.000 0.863 95 L CB 0.149 42.165 42.059 -0.072 0.000 1.140 95 L HN 0.546 nan 8.230 nan 0.000 0.463 96 T N 1.304 115.833 114.554 -0.042 0.000 2.969 96 T HA 0.184 4.532 4.350 -0.003 0.000 0.250 96 T C 0.751 175.421 174.700 -0.049 0.000 1.021 96 T CA -0.291 61.787 62.100 -0.037 0.000 1.003 96 T CB -0.048 68.804 68.868 -0.026 0.000 1.040 96 T HN 0.607 nan 8.240 nan 0.000 0.492 97 R N 1.382 121.844 120.500 -0.064 0.000 2.560 97 R HA 0.624 4.962 4.340 -0.003 0.000 0.270 97 R C -0.697 175.551 176.300 -0.087 0.000 1.074 97 R CA -0.740 55.315 56.100 -0.075 0.000 1.140 97 R CB 0.477 30.727 30.300 -0.084 0.000 1.073 97 R HN 0.312 nan 8.270 nan 0.000 0.527 98 Q N 0.474 120.217 119.800 -0.095 0.000 2.433 98 Q HA 0.539 4.877 4.340 -0.003 0.000 0.279 98 Q C -0.890 175.028 176.000 -0.136 0.000 1.105 98 Q CA -1.239 54.505 55.803 -0.100 0.000 0.815 98 Q CB 2.244 30.933 28.738 -0.080 0.000 1.403 98 Q HN 0.776 nan 8.270 nan 0.000 0.435 99 A N 1.454 124.191 122.820 -0.138 0.000 2.425 99 A HA 0.124 4.443 4.320 -0.003 0.000 0.242 99 A C 0.168 177.630 177.584 -0.204 0.000 1.077 99 A CA -0.317 51.608 52.037 -0.186 0.000 0.781 99 A CB 0.209 19.122 19.000 -0.145 0.000 1.020 99 A HN 0.599 nan 8.150 nan 0.000 0.494 100 E N 0.739 120.740 120.200 -0.333 0.000 2.438 100 E HA 0.010 4.359 4.350 -0.003 0.000 0.261 100 E C 1.451 177.986 176.600 -0.108 0.000 1.103 100 E CA 0.841 57.069 56.400 -0.287 0.000 0.959 100 E CB 0.484 29.824 29.700 -0.600 0.000 0.958 100 E HN 0.769 nan 8.360 nan 0.000 0.447 101 S N 0.364 116.047 115.700 -0.029 0.000 2.446 101 S HA -0.042 4.427 4.470 -0.003 0.000 0.225 101 S C 0.900 175.556 174.600 0.093 0.000 1.016 101 S CA 0.232 58.447 58.200 0.025 0.000 0.943 101 S CB -0.024 63.191 63.200 0.026 0.000 0.786 101 S HN 0.352 nan 8.310 nan 0.000 0.508 102 T N 2.784 117.433 114.554 0.158 0.000 2.888 102 T HA 0.138 4.487 4.350 -0.003 0.000 0.301 102 T C -0.126 174.740 174.700 0.278 0.000 1.001 102 T CA 0.066 62.309 62.100 0.237 0.000 1.147 102 T CB 0.108 69.161 68.868 0.309 0.000 0.931 102 T HN 0.519 nan 8.240 nan 0.000 0.541 103 H N 1.888 121.041 119.070 0.138 0.000 2.790 103 H HA 0.381 4.935 4.556 -0.003 0.000 0.358 103 H C 1.319 176.723 175.328 0.126 0.000 1.103 103 H CA 0.331 56.448 56.048 0.115 0.000 1.426 103 H CB 0.558 30.359 29.762 0.066 0.000 1.424 103 H HN 0.704 nan 8.280 nan 0.000 0.599 104 A N 3.991 126.717 122.820 -0.157 0.000 1.940 104 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 104 A C 2.352 180.015 177.584 0.133 0.000 1.176 104 A CA 1.813 53.857 52.037 0.011 0.000 0.631 104 A CB -0.775 18.197 19.000 -0.047 0.000 0.814 104 A HN 0.571 nan 8.150 nan 0.000 0.446 105 V N 0.015 120.123 119.914 0.322 0.000 2.358 105 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 105 V C 2.534 178.693 176.094 0.107 0.000 1.047 105 V CA 2.393 64.819 62.300 0.210 0.000 1.035 105 V CB -0.602 31.348 31.823 0.212 0.000 0.658 105 V HN 0.719 nan 8.190 nan 0.000 0.452 106 K N -0.723 119.763 120.400 0.143 0.000 2.057 106 K HA -0.241 4.078 4.320 -0.003 0.000 0.206 106 K C 2.267 178.873 176.600 0.009 0.000 1.050 106 K CA 1.810 58.136 56.287 0.064 0.000 0.935 106 K CB -0.393 32.164 32.500 0.095 0.000 0.715 106 K HN 0.498 nan 8.250 nan 0.000 0.439 107 Y N 1.569 121.789 120.300 -0.133 0.000 2.097 107 Y HA -0.245 4.303 4.550 -0.003 0.000 0.282 107 Y C 1.713 177.476 175.900 -0.229 0.000 1.152 107 Y CA 1.897 59.809 58.100 -0.313 0.000 1.136 107 Y CB -0.288 37.673 38.460 -0.832 0.000 0.975 107 Y HN 0.030 nan 8.280 nan 0.000 0.498 108 I N -0.129 120.266 120.570 -0.291 0.000 2.163 108 I HA -0.357 3.811 4.170 -0.003 0.000 0.243 108 I C 2.412 178.370 176.117 -0.266 0.000 1.085 108 I CA 1.855 62.968 61.300 -0.313 0.000 1.347 108 I CB -0.481 37.460 38.000 -0.097 0.000 1.044 108 I HN 0.255 nan 8.210 nan 0.000 0.408 109 I N 0.539 121.014 120.570 -0.159 0.000 2.142 109 I HA -0.309 3.860 4.170 -0.003 0.000 0.240 109 I C 2.118 178.150 176.117 -0.141 0.000 1.078 109 I CA 1.500 62.730 61.300 -0.117 0.000 1.343 109 I CB -0.501 37.460 38.000 -0.065 0.000 1.046 109 I HN 0.224 nan 8.210 nan 0.000 0.405 110 D N 0.333 120.640 120.400 -0.155 0.000 2.117 110 D HA -0.137 4.502 4.640 -0.003 0.000 0.197 110 D C 2.236 178.430 176.300 -0.177 0.000 0.987 110 D CA 1.498 55.419 54.000 -0.131 0.000 0.829 110 D CB -0.377 40.369 40.800 -0.089 0.000 0.961 110 D HN 0.264 nan 8.370 nan 0.000 0.460 111 T N 0.931 115.292 114.554 -0.322 0.000 2.708 111 T HA -0.063 4.285 4.350 -0.003 0.000 0.266 111 T C 2.230 176.804 174.700 -0.209 0.000 1.037 111 T CA 0.594 62.493 62.100 -0.334 0.000 1.146 111 T CB -0.287 68.175 68.868 -0.675 0.000 0.865 111 T HN 0.105 nan 8.240 nan 0.000 0.435 112 L N 0.338 121.440 121.223 -0.202 0.000 2.046 112 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 112 L C 2.744 179.560 176.870 -0.090 0.000 1.077 112 L CA 0.910 55.675 54.840 -0.126 0.000 0.747 112 L CB -0.522 41.470 42.059 -0.111 0.000 0.896 112 L HN 0.235 nan 8.230 nan 0.000 0.432 113 M N -0.589 118.958 119.600 -0.088 0.000 2.213 113 M HA -0.130 4.349 4.480 -0.003 0.000 0.263 113 M C 2.261 178.530 176.300 -0.051 0.000 1.062 113 M CA 1.667 56.930 55.300 -0.061 0.000 1.105 113 M CB -1.213 31.353 32.600 -0.055 0.000 1.385 113 M HN 0.288 nan 8.290 nan 0.000 0.417 114 A N -0.074 122.711 122.820 -0.058 0.000 2.218 114 A HA 0.113 4.432 4.320 -0.003 0.000 0.209 114 A C 1.365 178.927 177.584 -0.036 0.000 1.168 114 A CA 0.431 52.444 52.037 -0.041 0.000 0.804 114 A CB -0.373 18.603 19.000 -0.040 0.000 0.834 114 A HN 0.500 nan 8.150 nan 0.000 0.482 115 S N -0.554 115.119 115.700 -0.044 0.000 2.655 115 S HA 0.298 4.766 4.470 -0.003 0.000 0.265 115 S C -0.075 174.510 174.600 -0.024 0.000 1.240 115 S CA -0.229 57.950 58.200 -0.035 0.000 0.986 115 S CB 0.686 63.858 63.200 -0.046 0.000 0.985 115 S HN 0.175 nan 8.310 nan 0.000 0.562 116 D N -0.090 120.300 120.400 -0.017 0.000 2.325 116 D HA 0.278 4.916 4.640 -0.003 0.000 0.225 116 D C 1.299 177.592 176.300 -0.012 0.000 1.096 116 D CA 0.913 54.906 54.000 -0.012 0.000 0.844 116 D CB -0.153 40.644 40.800 -0.006 0.000 0.925 116 D HN 0.959 nan 8.370 nan 0.000 0.513 117 G N 2.214 111.004 108.800 -0.017 0.000 2.143 117 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.249 117 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.249 117 G C 0.477 175.371 174.900 -0.010 0.000 0.981 117 G CA 0.411 45.501 45.100 -0.016 0.000 0.665 117 G HN 0.406 nan 8.290 nan 0.000 0.528 118 D N -0.333 120.063 120.400 -0.008 0.000 2.395 118 D HA 0.242 4.881 4.640 -0.003 0.000 0.213 118 D C 0.912 177.214 176.300 0.004 0.000 1.110 118 D CA -0.372 53.628 54.000 0.001 0.000 0.835 118 D CB 0.098 40.901 40.800 0.005 0.000 0.965 118 D HN 0.473 nan 8.370 nan 0.000 0.505 119 I N 0.771 121.338 120.570 -0.005 0.000 2.396 119 I HA 0.193 4.361 4.170 -0.003 0.000 0.292 119 I C 0.037 176.155 176.117 0.000 0.000 0.999 119 I CA -0.305 60.994 61.300 -0.002 0.000 1.310 119 I CB 1.723 39.710 38.000 -0.022 0.000 1.404 119 I HN -0.254 nan 8.210 nan 0.000 0.496 120 T N 6.869 121.432 114.554 0.015 0.000 2.824 120 T HA 0.509 4.857 4.350 -0.003 0.000 0.280 120 T C -0.118 174.592 174.700 0.017 0.000 0.995 120 T CA -0.531 61.580 62.100 0.018 0.000 1.009 120 T CB 0.967 69.859 68.868 0.041 0.000 0.955 120 T HN 0.265 nan 8.240 nan 0.000 0.452 121 L N 3.091 124.315 121.223 0.001 0.000 2.305 121 L HA 0.522 4.861 4.340 -0.003 0.000 0.281 121 L C -0.323 176.553 176.870 0.010 0.000 1.085 121 L CA -0.834 54.007 54.840 0.002 0.000 0.813 121 L CB 1.133 43.180 42.059 -0.020 0.000 1.157 121 L HN 0.342 nan 8.230 nan 0.000 0.436 122 V N 4.209 124.141 119.914 0.029 0.000 2.276 122 V HA 0.262 4.380 4.120 -0.003 0.000 0.268 122 V C -2.331 173.783 176.094 0.034 0.000 1.032 122 V CA -1.466 60.855 62.300 0.036 0.000 0.810 122 V CB 0.941 32.802 31.823 0.062 0.000 1.060 122 V HN 0.593 nan 8.190 nan 0.000 0.446 123 P HA 0.267 nan 4.420 nan 0.000 0.293 123 P C 0.339 177.656 177.300 0.029 0.000 1.313 123 P CA -0.112 62.999 63.100 0.018 0.000 0.787 123 P CB 1.524 33.222 31.700 -0.003 0.000 0.910 124 V N 0.754 120.694 119.914 0.044 0.000 3.166 124 V HA 0.636 4.754 4.120 -0.003 0.000 0.332 124 V C 0.382 176.516 176.094 0.066 0.000 1.434 124 V CA 0.144 62.480 62.300 0.060 0.000 1.121 124 V CB 0.329 32.197 31.823 0.076 0.000 1.062 124 V HN 0.510 nan 8.190 nan 0.000 0.489 125 G N 0.225 109.057 108.800 0.054 0.000 3.251 125 G HA2 0.727 4.686 3.960 -0.003 0.000 0.248 125 G HA3 0.727 4.686 3.960 -0.003 0.000 0.248 125 G C -3.266 171.651 174.900 0.028 0.000 1.320 125 G CA -1.956 43.183 45.100 0.065 0.000 0.982 125 G HN 0.193 nan 8.290 nan 0.000 0.575 126 P HA 0.178 nan 4.420 nan 0.000 0.269 126 P C 0.313 177.588 177.300 -0.041 0.000 1.217 126 P CA -0.049 63.003 63.100 -0.081 0.000 0.783 126 P CB 0.699 32.314 31.700 -0.140 0.000 0.898 127 L N 0.836 122.031 121.223 -0.046 0.000 2.653 127 L HA 0.038 4.377 4.340 -0.003 0.000 0.232 127 L C 1.637 178.496 176.870 -0.020 0.000 1.169 127 L CA 0.355 55.183 54.840 -0.021 0.000 0.951 127 L CB -0.551 41.506 42.059 -0.003 0.000 1.181 127 L HN 0.345 nan 8.230 nan 0.000 0.460 128 S N 0.141 115.826 115.700 -0.025 0.000 2.359 128 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 128 S C 1.699 176.304 174.600 0.009 0.000 1.035 128 S CA 1.381 59.572 58.200 -0.015 0.000 1.018 128 S CB -0.200 62.990 63.200 -0.017 0.000 0.876 128 S HN 0.537 nan 8.310 nan 0.000 0.448 129 N N 1.595 120.307 118.700 0.021 0.000 2.120 129 N HA -0.021 4.718 4.740 -0.003 0.000 0.188 129 N C 1.606 177.130 175.510 0.023 0.000 1.024 129 N CA 0.972 54.046 53.050 0.040 0.000 0.852 129 N CB -0.472 38.040 38.487 0.041 0.000 1.003 129 N HN 0.291 nan 8.380 nan 0.000 0.424 130 I N 1.126 121.699 120.570 0.006 0.000 2.179 130 I HA -0.133 4.036 4.170 -0.003 0.000 0.242 130 I C 2.308 178.417 176.117 -0.012 0.000 1.088 130 I CA 0.720 62.015 61.300 -0.009 0.000 1.357 130 I CB -1.631 36.356 38.000 -0.021 0.000 1.051 130 I HN 0.003 nan 8.210 nan 0.000 0.409 131 A N 0.743 123.558 122.820 -0.009 0.000 1.898 131 A HA -0.107 4.212 4.320 -0.003 0.000 0.216 131 A C 2.562 180.142 177.584 -0.006 0.000 1.181 131 A CA 1.634 53.666 52.037 -0.009 0.000 0.620 131 A CB -0.920 18.075 19.000 -0.008 0.000 0.819 131 A HN 0.241 nan 8.150 nan 0.000 0.442 132 V N -0.076 119.838 119.914 0.000 0.000 2.343 132 V HA -0.244 3.875 4.120 -0.003 0.000 0.247 132 V C 3.063 179.155 176.094 -0.003 0.000 1.051 132 V CA 1.891 64.192 62.300 0.001 0.000 1.036 132 V CB -1.282 30.548 31.823 0.012 0.000 0.654 132 V HN 0.611 nan 8.190 nan 0.000 0.451 133 A N -0.461 122.360 122.820 0.001 0.000 1.908 133 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 133 A C 2.247 179.819 177.584 -0.020 0.000 1.181 133 A CA 2.387 54.418 52.037 -0.010 0.000 0.627 133 A CB -0.513 18.478 19.000 -0.015 0.000 0.818 133 A HN 0.506 nan 8.150 nan 0.000 0.445 134 M N -1.452 118.136 119.600 -0.020 0.000 2.175 134 M HA -0.102 4.377 4.480 -0.003 0.000 0.264 134 M C 2.176 178.466 176.300 -0.017 0.000 1.063 134 M CA 1.110 56.397 55.300 -0.022 0.000 1.119 134 M CB -0.182 32.404 32.600 -0.022 0.000 1.377 134 M HN 0.210 nan 8.290 nan 0.000 0.415 135 R N -0.433 120.059 120.500 -0.014 0.000 2.173 135 R HA 0.110 4.449 4.340 -0.003 0.000 0.208 135 R C 1.879 178.171 176.300 -0.014 0.000 1.035 135 R CA 0.775 56.868 56.100 -0.012 0.000 1.004 135 R CB -0.568 29.727 30.300 -0.009 0.000 0.917 135 R HN 0.458 nan 8.270 nan 0.000 0.462 136 M N 0.100 119.690 119.600 -0.017 0.000 2.236 136 M HA -0.098 4.380 4.480 -0.003 0.000 0.266 136 M C 0.112 176.400 176.300 -0.020 0.000 1.070 136 M CA 1.429 56.717 55.300 -0.019 0.000 1.137 136 M CB 0.432 33.019 32.600 -0.022 0.000 1.378 136 M HN -0.175 nan 8.290 nan 0.000 0.426 137 Q N -0.008 119.779 119.800 -0.022 0.000 3.090 137 Q HA 0.304 4.643 4.340 -0.003 0.000 0.241 137 Q C -2.399 173.586 176.000 -0.024 0.000 0.958 137 Q CA -1.911 53.877 55.803 -0.024 0.000 0.715 137 Q CB 0.991 29.711 28.738 -0.029 0.000 1.298 137 Q HN 0.047 nan 8.270 nan 0.000 0.468 138 P HA -0.092 nan 4.420 nan 0.000 0.223 138 P C 0.594 177.882 177.300 -0.021 0.000 1.144 138 P CA 1.297 64.386 63.100 -0.019 0.000 0.783 138 P CB 0.290 31.981 31.700 -0.014 0.000 0.771 139 A N 0.126 122.933 122.820 -0.022 0.000 2.178 139 A HA -0.137 4.182 4.320 -0.003 0.000 0.218 139 A C 1.947 179.514 177.584 -0.028 0.000 1.157 139 A CA 0.906 52.929 52.037 -0.023 0.000 0.689 139 A CB -1.502 17.485 19.000 -0.022 0.000 0.787 139 A HN 0.392 nan 8.150 nan 0.000 0.465 140 I N -3.433 117.117 120.570 -0.034 0.000 2.676 140 I HA -0.126 4.042 4.170 -0.003 0.000 0.259 140 I C 1.836 177.931 176.117 -0.036 0.000 1.194 140 I CA 0.884 62.159 61.300 -0.041 0.000 1.473 140 I CB -0.337 37.633 38.000 -0.051 0.000 1.096 140 I HN 0.198 nan 8.210 nan 0.000 0.443 141 L N 1.335 122.540 121.223 -0.030 0.000 2.017 141 L HA -0.062 4.277 4.340 -0.003 0.000 0.208 141 L C -0.127 176.728 176.870 -0.026 0.000 1.073 141 L CA 1.525 56.348 54.840 -0.029 0.000 0.745 141 L CB -2.095 39.950 42.059 -0.023 0.000 0.894 141 L HN 0.260 nan 8.230 nan 0.000 0.432 142 P HA -0.099 nan 4.420 nan 0.000 0.239 142 P C 0.846 178.134 177.300 -0.020 0.000 1.184 142 P CA 1.111 64.200 63.100 -0.018 0.000 0.760 142 P CB 0.023 31.714 31.700 -0.015 0.000 0.884 143 K N -1.070 119.314 120.400 -0.026 0.000 2.353 143 K HA 0.192 4.510 4.320 -0.003 0.000 0.195 143 K C 0.516 177.097 176.600 -0.030 0.000 1.031 143 K CA -0.014 56.256 56.287 -0.029 0.000 1.079 143 K CB 0.359 32.838 32.500 -0.036 0.000 0.857 143 K HN 0.203 nan 8.250 nan 0.000 0.535 144 I N 1.959 122.510 120.570 -0.031 0.000 2.352 144 I HA 0.094 4.262 4.170 -0.003 0.000 0.290 144 I C 1.626 177.730 176.117 -0.022 0.000 1.036 144 I CA -0.205 61.077 61.300 -0.031 0.000 1.336 144 I CB 1.072 39.049 38.000 -0.039 0.000 1.407 144 I HN 0.058 nan 8.210 nan 0.000 0.497 145 R N 4.858 125.349 120.500 -0.015 0.000 2.073 145 R HA -0.034 4.305 4.340 -0.003 0.000 0.234 145 R C 0.403 176.701 176.300 -0.003 0.000 1.134 145 R CA 1.524 57.621 56.100 -0.004 0.000 0.952 145 R CB 0.329 30.631 30.300 0.005 0.000 0.850 145 R HN 0.777 nan 8.270 nan 0.000 0.433 146 E N -1.307 118.889 120.200 -0.006 0.000 2.396 146 E HA 0.281 4.630 4.350 -0.003 0.000 0.280 146 E C -1.750 174.835 176.600 -0.025 0.000 1.065 146 E CA -0.631 55.763 56.400 -0.009 0.000 0.831 146 E CB 1.235 30.949 29.700 0.023 0.000 1.272 146 E HN 0.122 nan 8.360 nan 0.000 0.443 147 I N 2.676 123.214 120.570 -0.054 0.000 2.418 147 I HA 0.356 4.524 4.170 -0.003 0.000 0.287 147 I C -0.867 175.197 176.117 -0.088 0.000 1.008 147 I CA -0.987 60.268 61.300 -0.075 0.000 1.104 147 I CB 1.881 39.806 38.000 -0.124 0.000 1.264 147 I HN 0.203 nan 8.210 nan 0.000 0.438 148 V N 7.261 127.142 119.914 -0.055 0.000 2.304 148 V HA 0.346 4.465 4.120 -0.003 0.000 0.278 148 V C -0.211 175.849 176.094 -0.057 0.000 1.018 148 V CA -0.579 61.675 62.300 -0.076 0.000 0.814 148 V CB 1.054 32.873 31.823 -0.006 0.000 1.021 148 V HN 0.494 nan 8.190 nan 0.000 0.440 149 L N 2.392 123.566 121.223 -0.083 0.000 2.334 149 L HA 0.794 5.133 4.340 -0.003 0.000 0.273 149 L C -0.388 176.475 176.870 -0.011 0.000 1.013 149 L CA -0.584 54.232 54.840 -0.040 0.000 0.816 149 L CB 1.505 43.529 42.059 -0.059 0.000 1.278 149 L HN 0.468 nan 8.230 nan 0.000 0.431 150 M N 2.695 122.309 119.600 0.022 0.000 2.080 150 M HA 0.757 5.235 4.480 -0.003 0.000 0.350 150 M C -0.235 176.090 176.300 0.042 0.000 1.173 150 M CA 0.139 55.462 55.300 0.038 0.000 1.052 150 M CB 0.054 32.693 32.600 0.065 0.000 1.577 150 M HN 1.061 nan 8.290 nan 0.000 0.455 151 G N 2.295 111.120 108.800 0.042 0.000 2.340 151 G HA2 0.514 4.473 3.960 -0.003 0.000 0.298 151 G HA3 0.514 4.473 3.960 -0.003 0.000 0.298 151 G C -0.639 174.285 174.900 0.040 0.000 1.498 151 G CA 0.313 45.438 45.100 0.042 0.000 0.847 151 G HN 1.236 nan 8.290 nan 0.000 0.594 152 G N -1.036 107.759 108.800 -0.009 0.000 2.782 152 G HA2 0.534 4.492 3.960 -0.003 0.000 0.228 152 G HA3 0.534 4.492 3.960 -0.003 0.000 0.228 152 G C 0.040 174.903 174.900 -0.062 0.000 1.372 152 G CA 0.844 45.914 45.100 -0.050 0.000 0.862 152 G HN 2.816 nan 8.290 nan 0.000 0.547 153 A N -1.644 121.131 122.820 -0.075 0.000 2.547 153 A HA 0.748 5.066 4.320 -0.003 0.000 0.298 153 A C -0.120 177.427 177.584 -0.063 0.000 1.062 153 A CA 0.511 52.479 52.037 -0.115 0.000 0.748 153 A CB 0.409 19.322 19.000 -0.147 0.000 1.288 153 A HN 2.295 nan 8.150 nan 0.000 0.396 154 Y N 1.093 121.367 120.300 -0.044 0.000 2.475 154 Y HA 0.451 4.998 4.550 -0.005 0.000 0.289 154 Y C 1.191 177.070 175.900 -0.035 0.000 1.121 154 Y CA 0.766 58.841 58.100 -0.043 0.000 1.257 154 Y CB -0.427 38.016 38.460 -0.030 0.000 1.026 154 Y HN 0.681 nan 8.280 nan 0.000 0.555 155 G N 0.435 109.113 108.800 -0.204 0.000 3.434 155 G HA2 0.264 4.222 3.960 -0.003 0.000 0.192 155 G HA3 0.264 4.222 3.960 -0.003 0.000 0.192 155 G C -0.566 174.274 174.900 -0.100 0.000 1.704 155 G CA -0.201 44.831 45.100 -0.112 0.000 0.936 155 G HN 0.166 nan 8.290 nan 0.000 0.623 156 T N 0.628 115.112 114.554 -0.117 0.000 2.856 156 T HA 0.526 4.875 4.350 -0.003 0.000 0.292 156 T C 0.810 175.433 174.700 -0.129 0.000 0.980 156 T CA 0.198 62.238 62.100 -0.100 0.000 1.091 156 T CB 1.208 70.026 68.868 -0.084 0.000 0.936 156 T HN 0.586 nan 8.240 nan 0.000 0.503 157 G N 1.907 110.635 108.800 -0.121 0.000 2.553 157 G HA2 0.259 4.217 3.960 -0.003 0.000 0.278 157 G HA3 0.259 4.217 3.960 -0.003 0.000 0.278 157 G C 0.746 175.527 174.900 -0.199 0.000 1.349 157 G CA -0.480 44.535 45.100 -0.140 0.000 1.037 157 G HN 0.727 nan 8.290 nan 0.000 0.508 158 N N -1.835 116.728 118.700 -0.228 0.000 2.765 158 N HA 0.059 4.798 4.740 -0.003 0.000 0.230 158 N C 1.643 177.063 175.510 -0.150 0.000 1.022 158 N CA 0.234 53.010 53.050 -0.457 0.000 1.106 158 N CB -0.452 37.534 38.487 -0.835 0.000 1.527 158 N HN 0.350 nan 8.380 nan 0.000 0.507 159 F N 2.062 121.949 119.950 -0.105 0.000 2.161 159 F HA -0.010 4.514 4.527 -0.006 0.000 0.300 159 F C 0.886 176.582 175.800 -0.173 0.000 1.089 159 F CA 1.551 59.556 58.000 0.009 0.000 1.282 159 F CB -0.047 39.029 39.000 0.126 0.000 1.010 159 F HN 0.348 nan 8.300 nan 0.000 0.485 160 T N -4.380 110.083 114.554 -0.152 0.000 2.887 160 T HA 0.378 4.726 4.350 -0.003 0.000 0.292 160 T C -2.067 172.548 174.700 -0.142 0.000 1.087 160 T CA -1.863 60.105 62.100 -0.219 0.000 1.009 160 T CB 1.530 70.174 68.868 -0.373 0.000 1.203 160 T HN -0.347 nan 8.240 nan 0.000 0.518 161 P HA 0.033 nan 4.420 nan 0.000 0.219 161 P C 1.272 178.526 177.300 -0.076 0.000 1.146 161 P CA 0.830 63.885 63.100 -0.076 0.000 0.808 161 P CB 0.064 31.734 31.700 -0.050 0.000 0.779 162 S N -1.800 113.852 115.700 -0.080 0.000 2.492 162 S HA 0.350 4.818 4.470 -0.003 0.000 0.218 162 S C 0.916 175.472 174.600 -0.074 0.000 1.016 162 S CA 0.129 58.294 58.200 -0.058 0.000 0.916 162 S CB 0.121 63.309 63.200 -0.020 0.000 0.791 162 S HN 0.111 nan 8.310 nan 0.000 0.513 163 A N 1.304 124.054 122.820 -0.115 0.000 2.414 163 A HA 0.646 4.964 4.320 -0.003 0.000 0.306 163 A C -0.505 177.027 177.584 -0.087 0.000 1.054 163 A CA -0.583 51.397 52.037 -0.095 0.000 0.724 163 A CB 1.232 20.200 19.000 -0.053 0.000 1.267 163 A HN 0.091 nan 8.150 nan 0.000 0.418 164 E N 1.590 121.758 120.200 -0.053 0.000 2.319 164 E HA 0.198 4.547 4.350 -0.003 0.000 0.268 164 E C 0.173 176.810 176.600 0.061 0.000 1.050 164 E CA -0.487 55.901 56.400 -0.020 0.000 0.878 164 E CB 0.762 30.428 29.700 -0.057 0.000 1.066 164 E HN 0.584 nan 8.360 nan 0.000 0.406 165 F N 5.159 125.097 119.950 -0.020 0.000 2.095 165 F HA -0.265 4.263 4.527 0.001 0.000 0.298 165 F C 1.546 177.323 175.800 -0.039 0.000 1.104 165 F CA 1.931 59.921 58.000 -0.017 0.000 1.232 165 F CB -0.117 38.890 39.000 0.012 0.000 0.987 165 F HN 0.483 nan 8.300 nan 0.000 0.475 166 N N 0.921 119.610 118.700 -0.020 0.000 2.061 166 N HA -0.206 4.533 4.740 -0.003 0.000 0.193 166 N C 1.945 177.326 175.510 -0.216 0.000 1.030 166 N CA 1.931 54.898 53.050 -0.139 0.000 0.856 166 N CB -0.492 38.004 38.487 0.015 0.000 1.023 166 N HN 0.298 nan 8.380 nan 0.000 0.424 167 I N -0.056 120.435 120.570 -0.132 0.000 2.286 167 I HA -0.159 4.009 4.170 -0.003 0.000 0.245 167 I C 2.080 178.070 176.117 -0.213 0.000 1.104 167 I CA 0.619 61.834 61.300 -0.141 0.000 1.397 167 I CB -1.281 36.653 38.000 -0.110 0.000 1.072 167 I HN -0.023 nan 8.210 nan 0.000 0.417 168 F N 2.379 122.108 119.950 -0.368 0.000 2.161 168 F HA -0.172 4.349 4.527 -0.011 0.000 0.300 168 F C 2.490 177.981 175.800 -0.515 0.000 1.089 168 F CA 1.387 59.136 58.000 -0.418 0.000 1.282 168 F CB -0.308 38.514 39.000 -0.298 0.000 1.010 168 F HN 0.048 nan 8.300 nan 0.000 0.485 169 A N -1.502 120.917 122.820 -0.669 0.000 2.121 169 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 169 A C 0.548 177.850 177.584 -0.470 0.000 1.154 169 A CA 1.661 53.265 52.037 -0.722 0.000 0.679 169 A CB -0.379 18.034 19.000 -0.978 0.000 0.795 169 A HN 0.378 nan 8.150 nan 0.000 0.458 170 D N -2.647 117.513 120.400 -0.401 0.000 2.752 170 D HA 0.235 4.873 4.640 -0.003 0.000 0.242 170 D C -2.521 173.619 176.300 -0.266 0.000 1.295 170 D CA -1.115 52.715 54.000 -0.283 0.000 0.846 170 D CB 0.868 41.559 40.800 -0.182 0.000 1.454 170 D HN -0.057 nan 8.370 nan 0.000 0.535 171 P HA -0.079 nan 4.420 nan 0.000 0.217 171 P C 0.993 178.191 177.300 -0.170 0.000 1.150 171 P CA 1.033 63.922 63.100 -0.352 0.000 0.832 171 P CB 0.697 31.977 31.700 -0.701 0.000 0.787 172 E N -0.187 119.944 120.200 -0.115 0.000 2.077 172 E HA -0.122 4.227 4.350 -0.003 0.000 0.193 172 E C 2.158 178.739 176.600 -0.031 0.000 0.989 172 E CA 1.483 57.860 56.400 -0.039 0.000 0.800 172 E CB -1.222 28.472 29.700 -0.011 0.000 0.746 172 E HN 0.117 nan 8.360 nan 0.000 0.452 173 A N 1.085 123.877 122.820 -0.047 0.000 1.908 173 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 173 A C 2.383 179.971 177.584 0.006 0.000 1.181 173 A CA 1.993 54.015 52.037 -0.025 0.000 0.627 173 A CB -0.935 18.042 19.000 -0.040 0.000 0.818 173 A HN 0.292 nan 8.150 nan 0.000 0.445 174 A N -0.127 122.694 122.820 0.002 0.000 1.902 174 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 174 A C 2.162 179.844 177.584 0.163 0.000 1.181 174 A CA 2.189 54.288 52.037 0.103 0.000 0.623 174 A CB -0.458 18.554 19.000 0.020 0.000 0.818 174 A HN 0.503 nan 8.150 nan 0.000 0.443 175 R N 0.090 120.620 120.500 0.051 0.000 2.091 175 R HA -0.100 4.238 4.340 -0.003 0.000 0.238 175 R C 1.752 178.101 176.300 0.081 0.000 1.136 175 R CA 2.186 58.319 56.100 0.056 0.000 0.959 175 R CB -1.256 29.053 30.300 0.015 0.000 0.856 175 R HN 0.244 nan 8.270 nan 0.000 0.437 176 V N -0.238 119.708 119.914 0.052 0.000 2.255 176 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 176 V C 2.354 178.468 176.094 0.034 0.000 1.051 176 V CA 1.990 64.311 62.300 0.035 0.000 1.018 176 V CB -0.482 31.349 31.823 0.013 0.000 0.641 176 V HN 0.232 nan 8.190 nan 0.000 0.445 177 V N -1.124 118.813 119.914 0.037 0.000 2.358 177 V HA -0.218 3.901 4.120 -0.003 0.000 0.246 177 V C 2.092 178.132 176.094 -0.090 0.000 1.047 177 V CA 2.047 64.320 62.300 -0.045 0.000 1.035 177 V CB -0.701 31.073 31.823 -0.083 0.000 0.658 177 V HN 0.481 nan 8.190 nan 0.000 0.452 178 F N 0.912 120.835 119.950 -0.046 0.000 2.699 178 F HA -0.058 4.471 4.527 0.003 0.000 0.298 178 F C 2.135 177.911 175.800 -0.041 0.000 1.154 178 F CA 1.318 59.284 58.000 -0.056 0.000 1.457 178 F CB -0.333 38.617 39.000 -0.083 0.000 1.106 178 F HN 0.300 nan 8.300 nan 0.000 0.585 179 T N -4.498 110.122 114.554 0.111 0.000 3.085 179 T HA 0.051 4.399 4.350 -0.003 0.000 0.264 179 T C 1.796 176.518 174.700 0.037 0.000 1.019 179 T CA 0.430 62.577 62.100 0.078 0.000 0.910 179 T CB -0.320 68.592 68.868 0.074 0.000 1.059 179 T HN 0.169 nan 8.240 nan 0.000 0.542 180 S N 1.287 116.989 115.700 0.003 0.000 2.423 180 S HA 0.256 4.724 4.470 -0.003 0.000 0.231 180 S C 2.257 176.850 174.600 -0.012 0.000 1.014 180 S CA 0.845 59.036 58.200 -0.016 0.000 0.965 180 S CB -1.006 62.167 63.200 -0.045 0.000 0.785 180 S HN 1.318 nan 8.310 nan 0.000 0.495 181 G N 0.204 108.999 108.800 -0.008 0.000 2.179 181 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.260 181 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.260 181 G C 0.122 175.012 174.900 -0.017 0.000 0.977 181 G CA 0.170 45.269 45.100 -0.001 0.000 0.641 181 G HN 0.723 nan 8.290 nan 0.000 0.533 182 V N 1.867 121.758 119.914 -0.040 0.000 2.775 182 V HA 0.402 4.521 4.120 -0.003 0.000 0.299 182 V C -1.349 174.713 176.094 -0.054 0.000 1.062 182 V CA -1.214 61.058 62.300 -0.046 0.000 1.063 182 V CB 1.208 32.994 31.823 -0.061 0.000 0.994 182 V HN 0.122 nan 8.190 nan 0.000 0.483 183 P HA 0.154 nan 4.420 nan 0.000 0.261 183 P C -0.864 176.395 177.300 -0.068 0.000 1.183 183 P CA 0.443 63.522 63.100 -0.035 0.000 0.761 183 P CB 0.206 31.899 31.700 -0.012 0.000 0.785 184 L N 3.601 124.771 121.223 -0.088 0.000 2.386 184 L HA 0.537 4.875 4.340 -0.003 0.000 0.271 184 L C -0.500 176.290 176.870 -0.133 0.000 0.993 184 L CA -1.067 53.681 54.840 -0.154 0.000 0.819 184 L CB 2.328 44.240 42.059 -0.246 0.000 1.294 184 L HN 0.040 nan 8.230 nan 0.000 0.414 185 V N 3.981 123.793 119.914 -0.170 0.000 2.540 185 V HA 0.458 4.577 4.120 -0.003 0.000 0.302 185 V C -0.248 175.732 176.094 -0.190 0.000 1.035 185 V CA -0.432 61.735 62.300 -0.222 0.000 0.873 185 V CB 2.110 33.681 31.823 -0.420 0.000 0.992 185 V HN 0.759 nan 8.190 nan 0.000 0.428 186 M N 6.111 125.639 119.600 -0.120 0.000 2.078 186 M HA 0.516 4.994 4.480 -0.003 0.000 0.320 186 M C -1.147 175.133 176.300 -0.033 0.000 0.969 186 M CA -0.547 54.740 55.300 -0.022 0.000 0.929 186 M CB 1.203 33.880 32.600 0.128 0.000 1.504 186 M HN 0.485 nan 8.290 nan 0.000 0.419 187 M N 4.465 124.040 119.600 -0.042 0.000 2.435 187 M HA 0.319 4.797 4.480 -0.003 0.000 0.344 187 M C 0.408 176.717 176.300 0.015 0.000 1.329 187 M CA -0.067 55.221 55.300 -0.020 0.000 1.320 187 M CB -0.346 32.239 32.600 -0.024 0.000 1.309 187 M HN 0.784 nan 8.290 nan 0.000 0.451 188 G N 1.991 110.804 108.800 0.021 0.000 2.535 188 G HA2 0.544 4.502 3.960 -0.003 0.000 0.303 188 G HA3 0.544 4.502 3.960 -0.003 0.000 0.303 188 G C 0.916 175.800 174.900 -0.027 0.000 1.237 188 G CA -0.748 44.351 45.100 -0.001 0.000 0.986 188 G HN 0.721 nan 8.290 nan 0.000 0.494 189 L N -0.104 121.078 121.223 -0.068 0.000 2.127 189 L HA -0.099 4.240 4.340 -0.003 0.000 0.211 189 L C 2.377 179.193 176.870 -0.090 0.000 1.089 189 L CA 1.191 55.999 54.840 -0.052 0.000 0.757 189 L CB -0.356 41.641 42.059 -0.104 0.000 0.899 189 L HN 0.555 nan 8.230 nan 0.000 0.434 190 D N 0.380 120.652 120.400 -0.213 0.000 2.133 190 D HA -0.250 4.389 4.640 -0.003 0.000 0.195 190 D C 2.176 178.411 176.300 -0.108 0.000 0.997 190 D CA 1.487 55.316 54.000 -0.285 0.000 0.840 190 D CB -0.047 40.315 40.800 -0.729 0.000 0.947 190 D HN 0.365 nan 8.370 nan 0.000 0.452 191 L N 0.983 122.177 121.223 -0.049 0.000 2.049 191 L HA -0.121 4.217 4.340 -0.003 0.000 0.203 191 L C 2.723 179.577 176.870 -0.027 0.000 1.074 191 L CA 1.743 56.576 54.840 -0.011 0.000 0.749 191 L CB -0.493 41.571 42.059 0.008 0.000 0.907 191 L HN 0.049 nan 8.230 nan 0.000 0.439 192 T N -3.508 111.050 114.554 0.006 0.000 2.951 192 T HA -0.081 4.267 4.350 -0.003 0.000 0.268 192 T C 1.650 176.344 174.700 -0.010 0.000 1.073 192 T CA 0.978 63.089 62.100 0.019 0.000 1.134 192 T CB -0.587 68.409 68.868 0.213 0.000 0.884 192 T HN 0.271 nan 8.240 nan 0.000 0.479 193 N N 1.894 120.616 118.700 0.036 0.000 2.443 193 N HA -0.038 4.700 4.740 -0.003 0.000 0.184 193 N C 1.856 177.371 175.510 0.007 0.000 1.037 193 N CA 0.748 53.810 53.050 0.020 0.000 0.896 193 N CB -0.325 38.180 38.487 0.030 0.000 0.959 193 N HN 0.664 nan 8.380 nan 0.000 0.442 194 Q N -0.638 119.158 119.800 -0.006 0.000 2.364 194 Q HA -0.027 4.312 4.340 -0.003 0.000 0.207 194 Q C 0.953 176.978 176.000 0.042 0.000 0.970 194 Q CA 1.162 56.975 55.803 0.018 0.000 0.888 194 Q CB -0.054 28.686 28.738 0.003 0.000 0.951 194 Q HN 0.417 nan 8.270 nan 0.000 0.469 195 T N -1.747 112.797 114.554 -0.018 0.000 3.312 195 T HA 0.231 4.579 4.350 -0.003 0.000 0.251 195 T C 0.536 175.415 174.700 0.300 0.000 1.012 195 T CA -0.521 61.612 62.100 0.055 0.000 0.925 195 T CB -0.806 67.912 68.868 -0.250 0.000 1.049 195 T HN 0.090 nan 8.240 nan 0.000 0.583 196 V N -0.467 119.578 119.914 0.218 0.000 2.583 196 V HA 0.078 4.196 4.120 -0.003 0.000 0.302 196 V C 0.946 177.224 176.094 0.306 0.000 1.033 196 V CA -1.291 61.130 62.300 0.203 0.000 1.194 196 V CB -1.075 30.829 31.823 0.135 0.000 0.879 196 V HN 0.632 nan 8.190 nan 0.000 0.482 197 C N 8.015 127.454 119.300 0.232 0.000 2.145 197 C HA 0.540 4.999 4.460 -0.003 0.000 0.374 197 C C 1.305 176.296 174.990 0.002 0.000 1.035 197 C CA 0.190 59.276 59.018 0.114 0.000 1.431 197 C CB -1.823 26.023 27.740 0.176 0.000 1.789 197 C HN 1.214 nan 8.230 nan 0.000 0.483 198 T N 3.648 118.176 114.554 -0.043 0.000 2.788 198 T HA 0.256 4.605 4.350 -0.003 0.000 0.287 198 T C -1.495 173.157 174.700 -0.081 0.000 1.007 198 T CA -1.066 61.004 62.100 -0.050 0.000 1.005 198 T CB 0.502 69.345 68.868 -0.041 0.000 1.012 198 T HN 0.308 nan 8.240 nan 0.000 0.530 199 P HA -0.158 nan 4.420 nan 0.000 0.217 199 P C 1.367 178.616 177.300 -0.084 0.000 1.148 199 P CA 1.288 64.348 63.100 -0.066 0.000 0.828 199 P CB -0.071 31.590 31.700 -0.064 0.000 0.783 200 D N -0.863 119.476 120.400 -0.101 0.000 2.144 200 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 200 D C 1.767 177.956 176.300 -0.185 0.000 0.978 200 D CA 1.087 55.016 54.000 -0.118 0.000 0.833 200 D CB -1.173 39.567 40.800 -0.100 0.000 0.961 200 D HN 0.061 nan 8.370 nan 0.000 0.470 201 V N 1.274 121.025 119.914 -0.273 0.000 2.358 201 V HA -0.180 3.939 4.120 -0.003 0.000 0.246 201 V C 2.795 178.708 176.094 -0.301 0.000 1.047 201 V CA 1.080 63.099 62.300 -0.469 0.000 1.035 201 V CB -0.456 30.842 31.823 -0.874 0.000 0.658 201 V HN 0.169 nan 8.190 nan 0.000 0.452 202 I N 0.786 121.291 120.570 -0.109 0.000 2.163 202 I HA -0.274 3.895 4.170 -0.003 0.000 0.243 202 I C 2.737 178.828 176.117 -0.044 0.000 1.085 202 I CA 1.598 62.925 61.300 0.044 0.000 1.347 202 I CB -0.722 37.327 38.000 0.080 0.000 1.044 202 I HN 0.298 nan 8.210 nan 0.000 0.408 203 A N 0.964 123.739 122.820 -0.075 0.000 1.908 203 A HA -0.283 4.036 4.320 -0.003 0.000 0.218 203 A C 2.465 179.988 177.584 -0.102 0.000 1.181 203 A CA 2.084 54.077 52.037 -0.073 0.000 0.627 203 A CB -0.768 18.189 19.000 -0.071 0.000 0.818 203 A HN 0.401 nan 8.150 nan 0.000 0.445 204 R N -1.265 119.144 120.500 -0.151 0.000 2.091 204 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 204 R C 1.921 178.105 176.300 -0.193 0.000 1.136 204 R CA 2.079 58.077 56.100 -0.169 0.000 0.959 204 R CB -0.273 29.900 30.300 -0.212 0.000 0.856 204 R HN 0.426 nan 8.270 nan 0.000 0.437 205 M N 0.434 119.866 119.600 -0.280 0.000 2.254 205 M HA -0.045 4.434 4.480 -0.003 0.000 0.265 205 M C 1.775 177.982 176.300 -0.154 0.000 1.066 205 M CA 1.388 56.489 55.300 -0.333 0.000 1.123 205 M CB -0.742 31.401 32.600 -0.762 0.000 1.388 205 M HN 0.202 nan 8.290 nan 0.000 0.425 206 E N 0.172 120.320 120.200 -0.087 0.000 2.077 206 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 206 E C 2.220 178.794 176.600 -0.043 0.000 0.989 206 E CA 0.996 57.374 56.400 -0.036 0.000 0.800 206 E CB -0.051 29.637 29.700 -0.019 0.000 0.746 206 E HN 0.480 nan 8.360 nan 0.000 0.452 207 R N 0.240 120.705 120.500 -0.059 0.000 2.092 207 R HA -0.042 4.296 4.340 -0.003 0.000 0.231 207 R C 2.367 178.640 176.300 -0.046 0.000 1.119 207 R CA 0.899 56.971 56.100 -0.048 0.000 0.970 207 R CB -0.225 30.044 30.300 -0.052 0.000 0.864 207 R HN 0.093 nan 8.270 nan 0.000 0.440 208 A N 1.013 123.795 122.820 -0.063 0.000 1.908 208 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 208 A C 1.358 178.926 177.584 -0.027 0.000 1.181 208 A CA 1.534 53.540 52.037 -0.051 0.000 0.627 208 A CB -0.864 18.090 19.000 -0.077 0.000 0.818 208 A HN 0.508 nan 8.150 nan 0.000 0.445 209 G N -2.179 106.606 108.800 -0.026 0.000 2.601 209 G HA2 0.306 4.264 3.960 -0.003 0.000 0.252 209 G HA3 0.306 4.264 3.960 -0.003 0.000 0.252 209 G C 1.218 176.126 174.900 0.014 0.000 1.294 209 G CA 0.564 45.661 45.100 -0.005 0.000 0.912 209 G HN 2.579 nan 8.290 nan 0.000 0.574 210 G N -2.030 106.783 108.800 0.021 0.000 2.796 210 G HA2 0.178 4.137 3.960 -0.003 0.000 0.226 210 G HA3 0.178 4.137 3.960 -0.003 0.000 0.226 210 G C -0.926 173.995 174.900 0.036 0.000 1.381 210 G CA 0.642 45.766 45.100 0.039 0.000 0.867 210 G HN 1.201 nan 8.290 nan 0.000 0.552 211 P HA 0.046 nan 4.420 nan 0.000 0.217 211 P C 2.083 179.372 177.300 -0.018 0.000 1.150 211 P CA 2.834 65.944 63.100 0.017 0.000 0.832 211 P CB -0.081 31.637 31.700 0.031 0.000 0.787 212 A N -0.249 122.551 122.820 -0.032 0.000 1.970 212 A HA 0.067 4.386 4.320 -0.003 0.000 0.216 212 A C 2.440 180.052 177.584 0.047 0.000 1.170 212 A CA 1.670 53.663 52.037 -0.075 0.000 0.645 212 A CB -1.717 17.201 19.000 -0.137 0.000 0.816 212 A HN 0.265 nan 8.150 nan 0.000 0.447 213 G N -0.256 108.568 108.800 0.041 0.000 2.402 213 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.216 213 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.216 213 G C 1.415 176.362 174.900 0.078 0.000 1.162 213 G CA 0.920 46.042 45.100 0.037 0.000 0.777 213 G HN 0.627 nan 8.290 nan 0.000 0.539 214 E N -0.295 119.932 120.200 0.045 0.000 2.051 214 E HA -0.089 4.260 4.350 -0.003 0.000 0.192 214 E C 2.392 179.014 176.600 0.037 0.000 0.991 214 E CA 0.713 57.131 56.400 0.031 0.000 0.799 214 E CB -0.180 29.520 29.700 0.000 0.000 0.748 214 E HN 0.313 nan 8.360 nan 0.000 0.449 215 L N 0.585 121.827 121.223 0.032 0.000 2.017 215 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 215 L C 2.110 179.027 176.870 0.078 0.000 1.073 215 L CA 1.529 56.381 54.840 0.020 0.000 0.745 215 L CB -0.587 41.481 42.059 0.016 0.000 0.894 215 L HN 0.075 nan 8.230 nan 0.000 0.432 216 F N -0.601 119.345 119.950 -0.005 0.000 2.091 216 F HA -0.332 4.194 4.527 -0.002 0.000 0.299 216 F C 2.850 178.667 175.800 0.028 0.000 1.103 216 F CA 2.115 60.130 58.000 0.025 0.000 1.228 216 F CB -0.486 38.524 39.000 0.017 0.000 0.984 216 F HN 0.245 nan 8.300 nan 0.000 0.477 217 S N -0.136 115.733 115.700 0.281 0.000 2.356 217 S HA -0.206 4.263 4.470 -0.003 0.000 0.223 217 S C 1.796 176.436 174.600 0.066 0.000 1.032 217 S CA 1.768 60.070 58.200 0.170 0.000 1.005 217 S CB -0.598 62.670 63.200 0.114 0.000 0.867 217 S HN 0.465 nan 8.310 nan 0.000 0.449 218 D N 1.142 121.563 120.400 0.035 0.000 2.144 218 D HA -0.039 4.600 4.640 -0.003 0.000 0.199 218 D C 1.870 178.200 176.300 0.049 0.000 0.984 218 D CA 1.046 55.051 54.000 0.009 0.000 0.834 218 D CB -0.321 40.441 40.800 -0.063 0.000 0.955 218 D HN 0.469 nan 8.370 nan 0.000 0.465 219 I N 0.189 120.782 120.570 0.039 0.000 2.193 219 I HA -0.187 3.982 4.170 -0.003 0.000 0.240 219 I C 2.096 178.311 176.117 0.163 0.000 1.084 219 I CA 0.733 62.117 61.300 0.139 0.000 1.365 219 I CB -0.071 37.955 38.000 0.043 0.000 1.064 219 I HN -0.057 nan 8.210 nan 0.000 0.410 220 M N -0.065 119.502 119.600 -0.054 0.000 2.419 220 M HA -0.076 4.402 4.480 -0.003 0.000 0.264 220 M C 1.693 177.983 176.300 -0.017 0.000 1.082 220 M CA 1.330 56.572 55.300 -0.097 0.000 1.119 220 M CB -1.682 30.721 32.600 -0.327 0.000 1.398 220 M HN 0.231 nan 8.290 nan 0.000 0.453 221 N N -0.007 118.709 118.700 0.026 0.000 2.309 221 N HA -0.138 4.601 4.740 -0.003 0.000 0.182 221 N C 1.444 176.967 175.510 0.021 0.000 1.018 221 N CA 0.832 53.895 53.050 0.022 0.000 0.876 221 N CB -0.118 38.391 38.487 0.036 0.000 0.972 221 N HN 0.177 nan 8.380 nan 0.000 0.434 222 F N 1.175 121.090 119.950 -0.059 0.000 2.113 222 F HA -0.127 4.398 4.527 -0.003 0.000 0.297 222 F C 2.483 178.171 175.800 -0.185 0.000 1.103 222 F CA 1.430 59.371 58.000 -0.097 0.000 1.248 222 F CB -0.653 38.316 39.000 -0.053 0.000 0.999 222 F HN 0.036 nan 8.300 nan 0.000 0.475 223 T N -1.292 113.145 114.554 -0.194 0.000 3.088 223 T HA -0.081 4.267 4.350 -0.003 0.000 0.259 223 T C 1.903 176.492 174.700 -0.185 0.000 1.122 223 T CA 0.811 62.746 62.100 -0.274 0.000 1.095 223 T CB -0.696 68.047 68.868 -0.210 0.000 0.930 223 T HN 0.276 nan 8.240 nan 0.000 0.508 224 L N 1.652 122.793 121.223 -0.137 0.000 2.013 224 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 224 L C 2.410 179.217 176.870 -0.105 0.000 1.073 224 L CA 2.130 56.915 54.840 -0.091 0.000 0.753 224 L CB -0.733 41.279 42.059 -0.079 0.000 0.890 224 L HN 0.270 nan 8.230 nan 0.000 0.432 225 K N -0.881 119.400 120.400 -0.198 0.000 2.031 225 K HA -0.097 4.222 4.320 -0.003 0.000 0.205 225 K C 2.018 178.503 176.600 -0.191 0.000 1.049 225 K CA 2.017 58.193 56.287 -0.184 0.000 0.939 225 K CB -0.790 31.551 32.500 -0.266 0.000 0.717 225 K HN 0.558 nan 8.250 nan 0.000 0.438 226 T N -1.249 113.095 114.554 -0.350 0.000 2.904 226 T HA -0.053 4.296 4.350 -0.003 0.000 0.267 226 T C 1.747 176.304 174.700 -0.239 0.000 1.059 226 T CA 0.634 62.541 62.100 -0.322 0.000 1.137 226 T CB -0.204 68.428 68.868 -0.394 0.000 0.879 226 T HN 0.156 nan 8.240 nan 0.000 0.467 227 Q N -0.171 119.543 119.800 -0.144 0.000 2.172 227 Q HA 0.071 4.409 4.340 -0.003 0.000 0.200 227 Q C 1.965 177.965 176.000 -0.001 0.000 0.964 227 Q CA 0.884 56.669 55.803 -0.030 0.000 0.855 227 Q CB -0.448 28.328 28.738 0.063 0.000 0.918 227 Q HN 0.638 nan 8.270 nan 0.000 0.444 228 F N 2.856 122.741 119.950 -0.108 0.000 2.113 228 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 228 F C 2.299 178.022 175.800 -0.128 0.000 1.103 228 F CA 1.898 59.844 58.000 -0.090 0.000 1.248 228 F CB -0.141 38.807 39.000 -0.087 0.000 0.999 228 F HN 0.165 nan 8.300 nan 0.000 0.475 229 E N -0.463 119.586 120.200 -0.252 0.000 2.085 229 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 229 E C 1.753 178.092 176.600 -0.435 0.000 0.994 229 E CA 1.723 57.915 56.400 -0.346 0.000 0.801 229 E CB -0.751 28.832 29.700 -0.195 0.000 0.743 229 E HN 0.486 nan 8.360 nan 0.000 0.453 230 N N -0.535 117.861 118.700 -0.507 0.000 2.336 230 N HA -0.017 4.721 4.740 -0.003 0.000 0.177 230 N C 0.780 175.859 175.510 -0.717 0.000 1.018 230 N CA 1.045 53.648 53.050 -0.746 0.000 0.878 230 N CB 0.200 37.983 38.487 -1.173 0.000 0.997 230 N HN 0.345 nan 8.380 nan 0.000 0.433 231 Y N -1.129 119.063 120.300 -0.179 0.000 2.563 231 Y HA 0.319 4.867 4.550 -0.003 0.000 0.250 231 Y C 1.391 177.202 175.900 -0.148 0.000 1.126 231 Y CA -0.152 57.867 58.100 -0.135 0.000 1.231 231 Y CB 1.038 39.460 38.460 -0.063 0.000 1.288 231 Y HN -0.006 nan 8.280 nan 0.000 0.537 232 G N 1.407 110.096 108.800 -0.185 0.000 2.155 232 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.257 232 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.257 232 G C 0.014 174.980 174.900 0.111 0.000 0.983 232 G CA 0.013 44.993 45.100 -0.201 0.000 0.676 232 G HN 0.257 nan 8.290 nan 0.000 0.528 233 L N -0.019 121.299 121.223 0.159 0.000 2.426 233 L HA 0.469 4.808 4.340 -0.003 0.000 0.271 233 L C 1.959 178.978 176.870 0.248 0.000 1.169 233 L CA 0.165 55.118 54.840 0.188 0.000 0.836 233 L CB 0.917 43.074 42.059 0.163 0.000 1.112 233 L HN 0.207 nan 8.230 nan 0.000 0.465 234 A N 2.522 125.440 122.820 0.164 0.000 2.168 234 A HA 0.332 4.651 4.320 -0.003 0.000 0.215 234 A C 0.895 178.510 177.584 0.051 0.000 1.152 234 A CA 1.085 53.182 52.037 0.100 0.000 0.716 234 A CB -0.368 18.672 19.000 0.067 0.000 0.794 234 A HN 0.848 nan 8.150 nan 0.000 0.465 235 G N -2.676 106.169 108.800 0.075 0.000 2.576 235 G HA2 0.483 4.441 3.960 -0.003 0.000 0.290 235 G HA3 0.483 4.441 3.960 -0.003 0.000 0.290 235 G C -0.283 174.654 174.900 0.061 0.000 1.442 235 G CA -0.087 45.042 45.100 0.048 0.000 0.792 235 G HN 0.700 nan 8.290 nan 0.000 0.491 236 G N 0.692 109.513 108.800 0.036 0.000 2.358 236 G HA2 0.539 4.497 3.960 -0.003 0.000 0.273 236 G HA3 0.539 4.497 3.960 -0.003 0.000 0.273 236 G C -2.428 172.490 174.900 0.031 0.000 1.215 236 G CA -0.794 44.323 45.100 0.028 0.000 0.910 236 G HN 0.414 nan 8.290 nan 0.000 0.467 237 P HA 0.113 nan 4.420 nan 0.000 0.269 237 P C 0.552 177.751 177.300 -0.168 0.000 1.215 237 P CA -0.291 62.675 63.100 -0.224 0.000 0.780 237 P CB 1.087 32.331 31.700 -0.760 0.000 0.898 238 V N -0.001 119.915 119.914 0.004 0.000 2.306 238 V HA 0.151 4.270 4.120 -0.003 0.000 0.286 238 V C 1.251 177.395 176.094 0.084 0.000 1.404 238 V CA -0.071 62.309 62.300 0.133 0.000 1.467 238 V CB -1.238 30.803 31.823 0.364 0.000 1.459 238 V HN 0.512 nan 8.190 nan 0.000 0.518 239 H N 0.973 120.109 119.070 0.109 0.000 2.289 239 H HA -0.151 4.404 4.556 -0.001 0.000 0.296 239 H C 1.505 176.867 175.328 0.057 0.000 1.091 239 H CA 2.541 58.620 56.048 0.053 0.000 1.274 239 H CB -0.034 29.771 29.762 0.071 0.000 1.364 239 H HN 0.539 nan 8.280 nan 0.000 0.490 240 D N 0.612 121.161 120.400 0.249 0.000 2.219 240 D HA -0.037 4.601 4.640 -0.003 0.000 0.205 240 D C 2.216 178.614 176.300 0.164 0.000 0.970 240 D CA 0.927 55.032 54.000 0.174 0.000 0.851 240 D CB -0.354 40.542 40.800 0.160 0.000 0.943 240 D HN 0.355 nan 8.370 nan 0.000 0.488 241 A N 0.690 123.631 122.820 0.203 0.000 2.067 241 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 241 A C 2.282 180.030 177.584 0.273 0.000 1.158 241 A CA 2.005 54.199 52.037 0.262 0.000 0.661 241 A CB -0.911 18.315 19.000 0.375 0.000 0.801 241 A HN 0.372 nan 8.150 nan 0.000 0.452 242 T N -3.171 111.445 114.554 0.104 0.000 2.881 242 T HA -0.197 4.151 4.350 -0.003 0.000 0.270 242 T C 1.772 176.562 174.700 0.150 0.000 1.068 242 T CA 1.605 63.705 62.100 -0.000 0.000 1.131 242 T CB -1.173 67.597 68.868 -0.162 0.000 0.871 242 T HN 0.419 nan 8.240 nan 0.000 0.479 243 C N 1.109 120.491 119.300 0.137 0.000 2.440 243 C HA 0.155 4.613 4.460 -0.003 0.000 0.278 243 C C 2.703 177.818 174.990 0.208 0.000 1.295 243 C CA -0.194 58.913 59.018 0.149 0.000 1.738 243 C CB -1.179 26.618 27.740 0.095 0.000 1.987 243 C HN 0.523 nan 8.230 nan 0.000 0.492 244 I N 1.650 122.334 120.570 0.190 0.000 2.286 244 I HA -0.050 4.118 4.170 -0.003 0.000 0.245 244 I C 2.742 178.968 176.117 0.181 0.000 1.104 244 I CA 1.989 63.389 61.300 0.167 0.000 1.397 244 I CB -2.089 35.996 38.000 0.142 0.000 1.072 244 I HN 0.368 nan 8.210 nan 0.000 0.417 245 G N 0.144 109.096 108.800 0.254 0.000 2.446 245 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.217 245 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.217 245 G C 1.802 176.989 174.900 0.479 0.000 1.168 245 G CA 0.851 46.159 45.100 0.347 0.000 0.771 245 G HN 0.372 nan 8.290 nan 0.000 0.551 246 Y N 0.919 121.385 120.300 0.275 0.000 2.207 246 Y HA -0.044 4.506 4.550 -0.001 0.000 0.287 246 Y C 2.516 178.482 175.900 0.110 0.000 1.156 246 Y CA 1.458 59.659 58.100 0.168 0.000 1.182 246 Y CB -0.116 38.402 38.460 0.096 0.000 0.979 246 Y HN 0.129 nan 8.280 nan 0.000 0.521 247 L N -0.811 120.520 121.223 0.180 0.000 2.240 247 L HA -0.142 4.197 4.340 -0.003 0.000 0.211 247 L C 2.207 179.081 176.870 0.008 0.000 1.106 247 L CA 0.720 55.608 54.840 0.079 0.000 0.793 247 L CB -0.300 41.841 42.059 0.136 0.000 0.927 247 L HN 0.256 nan 8.230 nan 0.000 0.446 248 I N -0.482 120.102 120.570 0.023 0.000 2.233 248 I HA -0.176 3.992 4.170 -0.003 0.000 0.243 248 I C 0.746 176.873 176.117 0.018 0.000 1.093 248 I CA 1.020 62.295 61.300 -0.042 0.000 1.380 248 I CB 0.075 37.941 38.000 -0.223 0.000 1.067 248 I HN 0.254 nan 8.210 nan 0.000 0.413 249 N N 0.009 118.752 118.700 0.071 0.000 2.701 249 N HA 0.150 4.888 4.740 -0.003 0.000 0.258 249 N C -2.140 173.180 175.510 -0.318 0.000 1.262 249 N CA -1.563 51.444 53.050 -0.073 0.000 0.780 249 N CB 1.131 39.629 38.487 0.018 0.000 1.380 249 N HN -0.180 nan 8.380 nan 0.000 0.548 250 P HA -0.051 nan 4.420 nan 0.000 0.221 250 P C 0.247 177.284 177.300 -0.440 0.000 1.145 250 P CA 0.885 63.576 63.100 -0.683 0.000 0.795 250 P CB 0.565 31.790 31.700 -0.792 0.000 0.775 251 D N 0.036 120.193 120.400 -0.405 0.000 2.309 251 D HA -0.062 4.577 4.640 -0.003 0.000 0.212 251 D C 2.203 178.201 176.300 -0.504 0.000 0.968 251 D CA 1.228 55.013 54.000 -0.359 0.000 0.882 251 D CB -0.998 39.628 40.800 -0.289 0.000 0.918 251 D HN 0.213 nan 8.370 nan 0.000 0.503 252 G N -0.389 107.855 108.800 -0.927 0.000 2.598 252 G HA2 0.031 3.990 3.960 -0.003 0.000 0.215 252 G HA3 0.031 3.990 3.960 -0.003 0.000 0.215 252 G C 0.598 175.184 174.900 -0.524 0.000 1.131 252 G CA 0.051 44.373 45.100 -1.296 0.000 0.785 252 G HN 0.227 nan 8.290 nan 0.000 0.539 253 I N -0.043 120.356 120.570 -0.285 0.000 2.478 253 I HA 0.259 4.428 4.170 -0.003 0.000 0.287 253 I C -0.389 175.738 176.117 0.017 0.000 1.042 253 I CA -0.835 60.455 61.300 -0.017 0.000 1.067 253 I CB 2.484 40.586 38.000 0.171 0.000 1.233 253 I HN -0.170 nan 8.210 nan 0.000 0.431 254 K N 5.512 125.924 120.400 0.021 0.000 2.297 254 K HA 0.440 4.758 4.320 -0.003 0.000 0.286 254 K C -0.221 176.413 176.600 0.057 0.000 1.053 254 K CA -0.189 56.115 56.287 0.029 0.000 0.940 254 K CB 0.845 33.356 32.500 0.018 0.000 1.019 254 K HN 0.724 nan 8.250 nan 0.000 0.475 255 T N 0.759 115.351 114.554 0.063 0.000 2.942 255 T HA 0.315 4.663 4.350 -0.003 0.000 0.289 255 T C -0.746 173.970 174.700 0.026 0.000 1.044 255 T CA -0.895 61.236 62.100 0.052 0.000 1.023 255 T CB 1.663 70.568 68.868 0.061 0.000 1.123 255 T HN 0.635 nan 8.240 nan 0.000 0.512 256 Q N 0.231 120.036 119.800 0.008 0.000 2.323 256 Q HA 0.297 4.636 4.340 -0.003 0.000 0.271 256 Q C -1.132 174.863 176.000 -0.009 0.000 1.048 256 Q CA -0.531 55.264 55.803 -0.012 0.000 0.792 256 Q CB 1.872 30.580 28.738 -0.050 0.000 1.280 256 Q HN 0.751 nan 8.270 nan 0.000 0.441 257 E N 3.852 124.053 120.200 0.001 0.000 2.324 257 E HA 0.213 4.562 4.350 -0.003 0.000 0.271 257 E C -0.574 176.034 176.600 0.013 0.000 1.028 257 E CA 0.545 56.952 56.400 0.013 0.000 0.890 257 E CB 0.821 30.534 29.700 0.020 0.000 1.004 257 E HN 0.467 nan 8.360 nan 0.000 0.431 258 M N 2.280 121.896 119.600 0.028 0.000 2.531 258 M HA 0.210 4.689 4.480 -0.003 0.000 0.286 258 M C -1.129 175.229 176.300 0.096 0.000 1.232 258 M CA -1.087 54.238 55.300 0.042 0.000 0.877 258 M CB 1.915 34.512 32.600 -0.005 0.000 1.726 258 M HN 0.479 nan 8.290 nan 0.000 0.463 259 Y N 2.092 122.398 120.300 0.010 0.000 2.436 259 Y HA 0.505 5.052 4.550 -0.006 0.000 0.343 259 Y C -1.257 174.659 175.900 0.028 0.000 1.008 259 Y CA -0.284 57.831 58.100 0.024 0.000 1.241 259 Y CB 0.521 38.989 38.460 0.013 0.000 1.153 259 Y HN 0.373 nan 8.280 nan 0.000 0.521 260 V N 6.910 126.492 119.914 -0.552 0.000 2.555 260 V HA 0.400 4.518 4.120 -0.003 0.000 0.302 260 V C -0.611 175.100 176.094 -0.639 0.000 1.038 260 V CA -1.057 60.977 62.300 -0.443 0.000 0.887 260 V CB 1.734 33.480 31.823 -0.128 0.000 0.991 260 V HN 0.775 nan 8.190 nan 0.000 0.434 261 E N 2.664 122.561 120.200 -0.504 0.000 2.266 261 E HA 0.648 4.997 4.350 -0.003 0.000 0.268 261 E C -1.767 174.644 176.600 -0.315 0.000 0.879 261 E CA -0.594 55.594 56.400 -0.354 0.000 0.762 261 E CB 2.452 32.024 29.700 -0.213 0.000 1.199 261 E HN 0.444 nan 8.360 nan 0.000 0.422 262 V N 3.535 123.286 119.914 -0.272 0.000 2.407 262 V HA 0.134 4.252 4.120 -0.003 0.000 0.278 262 V C -0.223 175.797 176.094 -0.123 0.000 1.037 262 V CA -0.546 61.595 62.300 -0.265 0.000 0.900 262 V CB 1.437 33.100 31.823 -0.266 0.000 0.983 262 V HN 0.674 nan 8.190 nan 0.000 0.459 263 D N 3.710 124.055 120.400 -0.091 0.000 2.316 263 D HA 0.200 4.839 4.640 -0.003 0.000 0.245 263 D C 0.626 176.951 176.300 0.042 0.000 1.171 263 D CA -0.233 53.762 54.000 -0.008 0.000 0.856 263 D CB 1.839 42.647 40.800 0.013 0.000 1.090 263 D HN 0.393 nan 8.370 nan 0.000 0.476 264 V N 1.136 121.102 119.914 0.087 0.000 3.444 264 V HA 0.313 4.431 4.120 -0.003 0.000 0.308 264 V C 0.372 176.643 176.094 0.294 0.000 1.371 264 V CA -0.672 61.747 62.300 0.199 0.000 1.141 264 V CB -1.173 30.724 31.823 0.124 0.000 1.037 264 V HN 0.277 nan 8.190 nan 0.000 0.433 265 N N 2.911 121.726 118.700 0.193 0.000 2.468 265 N HA 0.239 4.978 4.740 -0.003 0.000 0.265 265 N C 0.482 176.015 175.510 0.038 0.000 1.199 265 N CA 0.485 53.590 53.050 0.092 0.000 0.928 265 N CB 0.671 39.197 38.487 0.064 0.000 1.059 265 N HN 0.660 nan 8.380 nan 0.000 0.467 266 S N 1.444 117.029 115.700 -0.192 0.000 2.552 266 S HA 0.499 4.967 4.470 -0.003 0.000 0.289 266 S C 0.842 175.382 174.600 -0.099 0.000 1.304 266 S CA -0.074 57.922 58.200 -0.340 0.000 1.063 266 S CB 0.727 63.748 63.200 -0.298 0.000 0.848 266 S HN 0.853 nan 8.310 nan 0.000 0.499 267 G N 2.221 111.001 108.800 -0.033 0.000 2.302 267 G HA2 0.176 4.134 3.960 -0.003 0.000 0.276 267 G HA3 0.176 4.134 3.960 -0.003 0.000 0.276 267 G C -2.660 172.303 174.900 0.105 0.000 1.316 267 G CA -0.312 44.809 45.100 0.036 0.000 0.988 267 G HN 0.549 nan 8.290 nan 0.000 0.479 268 P HA 0.206 nan 4.420 nan 0.000 0.245 268 P C 0.815 178.168 177.300 0.088 0.000 1.212 268 P CA 0.987 64.134 63.100 0.078 0.000 0.774 268 P CB 0.048 31.773 31.700 0.043 0.000 0.999 269 C N -1.813 117.557 119.300 0.116 0.000 2.976 269 C HA 0.260 4.718 4.460 -0.003 0.000 0.274 269 C C 0.474 175.578 174.990 0.190 0.000 1.487 269 C CA -0.788 58.295 59.018 0.109 0.000 1.789 269 C CB -2.044 25.734 27.740 0.063 0.000 2.771 269 C HN 0.150 nan 8.230 nan 0.000 0.551 270 Y N 1.884 122.256 120.300 0.120 0.000 2.721 270 Y HA 0.372 4.926 4.550 0.007 0.000 0.329 270 Y C 1.351 177.388 175.900 0.229 0.000 1.211 270 Y CA 1.656 59.846 58.100 0.149 0.000 1.512 270 Y CB 0.056 38.628 38.460 0.187 0.000 1.249 270 Y HN 0.598 nan 8.280 nan 0.000 0.549 271 G N 4.536 113.256 108.800 -0.133 0.000 2.148 271 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.254 271 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.254 271 G C 0.432 175.292 174.900 -0.066 0.000 0.981 271 G CA 0.211 45.216 45.100 -0.158 0.000 0.670 271 G HN 0.842 nan 8.290 nan 0.000 0.528 272 R N 1.067 121.543 120.500 -0.040 0.000 2.438 272 R HA 0.487 4.825 4.340 -0.003 0.000 0.287 272 R C 0.766 176.977 176.300 -0.148 0.000 1.077 272 R CA 0.480 56.538 56.100 -0.070 0.000 1.034 272 R CB 0.340 30.621 30.300 -0.032 0.000 0.993 272 R HN 0.291 nan 8.270 nan 0.000 0.459 273 T N 1.177 115.621 114.554 -0.183 0.000 2.727 273 T HA 0.292 4.640 4.350 -0.003 0.000 0.298 273 T C -0.062 174.536 174.700 -0.170 0.000 0.942 273 T CA -0.882 61.048 62.100 -0.282 0.000 0.997 273 T CB 1.133 69.797 68.868 -0.340 0.000 0.917 273 T HN 0.219 nan 8.240 nan 0.000 0.487 274 V N 3.941 123.752 119.914 -0.172 0.000 2.368 274 V HA 0.258 4.376 4.120 -0.003 0.000 0.266 274 V C 0.271 176.303 176.094 -0.104 0.000 1.045 274 V CA -0.785 61.459 62.300 -0.095 0.000 0.899 274 V CB 0.060 31.842 31.823 -0.068 0.000 1.006 274 V HN 1.081 nan 8.190 nan 0.000 0.470 275 C N 3.866 123.141 119.300 -0.041 0.000 2.298 275 C HA 0.350 4.808 4.460 -0.003 0.000 0.323 275 C C 0.482 175.460 174.990 -0.020 0.000 1.284 275 C CA -0.855 58.139 59.018 -0.039 0.000 1.577 275 C CB 0.870 28.615 27.740 0.008 0.000 2.249 275 C HN 0.839 nan 8.230 nan 0.000 0.497 276 D N 1.985 122.390 120.400 0.009 0.000 2.558 276 D HA 0.054 4.693 4.640 -0.003 0.000 0.221 276 D C 1.296 177.590 176.300 -0.010 0.000 1.143 276 D CA 0.276 54.299 54.000 0.039 0.000 1.010 276 D CB 0.171 41.053 40.800 0.137 0.000 1.068 276 D HN 0.614 nan 8.370 nan 0.000 0.511 277 E N 1.319 121.479 120.200 -0.068 0.000 2.118 277 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 277 E C 1.356 177.913 176.600 -0.072 0.000 0.992 277 E CA 0.834 57.158 56.400 -0.127 0.000 0.804 277 E CB 0.314 29.910 29.700 -0.174 0.000 0.741 277 E HN 0.564 nan 8.360 nan 0.000 0.458 278 L N -0.969 120.231 121.223 -0.038 0.000 2.585 278 L HA 0.200 4.539 4.340 -0.003 0.000 0.226 278 L C 1.249 178.113 176.870 -0.009 0.000 1.113 278 L CA 0.279 55.105 54.840 -0.023 0.000 0.876 278 L CB 0.243 42.293 42.059 -0.015 0.000 1.072 278 L HN 0.188 nan 8.230 nan 0.000 0.468 279 G N 1.038 109.839 108.800 0.002 0.000 2.221 279 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.265 279 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.265 279 G C 0.888 175.791 174.900 0.005 0.000 1.041 279 G CA 0.527 45.634 45.100 0.011 0.000 0.807 279 G HN 0.303 nan 8.290 nan 0.000 0.502 280 V N -2.461 117.459 119.914 0.009 0.000 2.809 280 V HA 0.157 4.275 4.120 -0.003 0.000 0.256 280 V C 2.454 178.547 176.094 -0.003 0.000 1.080 280 V CA 1.941 64.243 62.300 0.003 0.000 1.102 280 V CB -0.392 31.435 31.823 0.006 0.000 0.705 280 V HN 0.427 nan 8.190 nan 0.000 0.475 281 L N 1.344 122.567 121.223 0.001 0.000 2.478 281 L HA 0.326 4.664 4.340 -0.003 0.000 0.223 281 L C 2.027 178.854 176.870 -0.072 0.000 1.140 281 L CA 0.856 55.680 54.840 -0.028 0.000 0.842 281 L CB -0.952 41.097 42.059 -0.017 0.000 0.953 281 L HN 0.616 nan 8.230 nan 0.000 0.452 282 G N 1.098 109.862 108.800 -0.061 0.000 2.225 282 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.267 282 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.267 282 G C 0.128 174.957 174.900 -0.118 0.000 1.024 282 G CA 0.292 45.350 45.100 -0.070 0.000 0.784 282 G HN 0.383 nan 8.290 nan 0.000 0.507 283 K N 0.412 120.698 120.400 -0.190 0.000 2.138 283 K HA 0.519 4.838 4.320 -0.003 0.000 0.263 283 K C -2.243 174.263 176.600 -0.157 0.000 0.965 283 K CA -1.964 54.140 56.287 -0.305 0.000 0.868 283 K CB 1.413 33.423 32.500 -0.815 0.000 1.083 283 K HN 0.000 nan 8.250 nan 0.000 0.443 284 P HA 0.016 nan 4.420 nan 0.000 0.269 284 P C -0.911 176.446 177.300 0.095 0.000 1.209 284 P CA -0.304 62.797 63.100 0.002 0.000 0.776 284 P CB 0.584 32.286 31.700 0.004 0.000 0.876 285 A N 2.772 125.652 122.820 0.101 0.000 2.483 285 A HA 0.123 4.441 4.320 -0.003 0.000 0.238 285 A C 0.947 178.615 177.584 0.141 0.000 1.070 285 A CA 0.076 52.196 52.037 0.139 0.000 0.770 285 A CB -0.273 18.774 19.000 0.078 0.000 1.008 285 A HN 0.737 nan 8.150 nan 0.000 0.497 286 N N -0.699 118.091 118.700 0.149 0.000 2.143 286 N HA 0.156 4.894 4.740 -0.003 0.000 0.222 286 N C -0.533 175.005 175.510 0.046 0.000 1.264 286 N CA 0.256 53.367 53.050 0.102 0.000 0.897 286 N CB 0.687 39.255 38.487 0.136 0.000 1.092 286 N HN 0.343 nan 8.380 nan 0.000 0.516 287 T N 0.205 114.787 114.554 0.047 0.000 2.993 287 T HA 0.342 4.691 4.350 -0.003 0.000 0.312 287 T C -1.115 173.594 174.700 0.015 0.000 1.115 287 T CA -0.764 61.350 62.100 0.024 0.000 1.027 287 T CB 2.292 71.214 68.868 0.089 0.000 1.116 287 T HN -0.042 nan 8.240 nan 0.000 0.464 288 K N 2.212 122.604 120.400 -0.014 0.000 2.267 288 K HA 0.519 4.838 4.320 -0.003 0.000 0.282 288 K C -0.585 175.999 176.600 -0.027 0.000 1.078 288 K CA -0.560 55.719 56.287 -0.014 0.000 0.903 288 K CB 0.955 33.445 32.500 -0.017 0.000 1.111 288 K HN 0.274 nan 8.250 nan 0.000 0.475 289 V N 2.679 122.597 119.914 0.006 0.000 2.432 289 V HA 0.205 4.323 4.120 -0.003 0.000 0.275 289 V C 0.885 177.008 176.094 0.048 0.000 1.043 289 V CA -0.845 61.478 62.300 0.039 0.000 0.925 289 V CB 1.361 33.222 31.823 0.064 0.000 0.985 289 V HN 0.896 nan 8.190 nan 0.000 0.466 290 G N 4.161 112.990 108.800 0.049 0.000 2.365 290 G HA2 0.354 4.313 3.960 -0.003 0.000 0.249 290 G HA3 0.354 4.313 3.960 -0.003 0.000 0.249 290 G C 0.541 175.524 174.900 0.139 0.000 1.288 290 G CA -0.217 44.919 45.100 0.060 0.000 0.887 290 G HN 0.527 nan 8.290 nan 0.000 0.524 291 I N 0.965 121.606 120.570 0.117 0.000 3.345 291 I HA 0.160 4.328 4.170 -0.003 0.000 0.258 291 I C 1.417 177.598 176.117 0.106 0.000 1.134 291 I CA 1.025 62.418 61.300 0.155 0.000 1.457 291 I CB -0.574 37.486 38.000 0.100 0.000 1.425 291 I HN 0.563 nan 8.210 nan 0.000 0.461 292 T N -0.038 114.557 114.554 0.070 0.000 2.903 292 T HA 0.727 5.075 4.350 -0.003 0.000 0.299 292 T C -0.792 173.934 174.700 0.043 0.000 1.093 292 T CA -0.525 61.606 62.100 0.052 0.000 1.002 292 T CB 2.814 71.711 68.868 0.050 0.000 1.127 292 T HN 0.085 nan 8.240 nan 0.000 0.488 293 I N 1.315 121.909 120.570 0.040 0.000 2.569 293 I HA 0.437 4.605 4.170 -0.003 0.000 0.296 293 I C -1.099 175.084 176.117 0.110 0.000 1.028 293 I CA -0.774 60.566 61.300 0.067 0.000 1.082 293 I CB 1.856 39.853 38.000 -0.006 0.000 1.264 293 I HN 0.773 nan 8.210 nan 0.000 0.429 294 D N 4.994 125.508 120.400 0.190 0.000 2.374 294 D HA 0.047 4.686 4.640 -0.003 0.000 0.240 294 D C 1.191 177.685 176.300 0.325 0.000 1.229 294 D CA -0.003 54.136 54.000 0.231 0.000 0.895 294 D CB 1.109 42.033 40.800 0.207 0.000 1.046 294 D HN 0.686 nan 8.370 nan 0.000 0.498 295 T N 0.520 115.198 114.554 0.206 0.000 2.951 295 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 295 T C 1.194 176.036 174.700 0.236 0.000 1.073 295 T CA 0.596 62.789 62.100 0.154 0.000 1.134 295 T CB 0.123 69.113 68.868 0.204 0.000 0.884 295 T HN 0.191 nan 8.240 nan 0.000 0.479 296 D N 0.658 121.219 120.400 0.267 0.000 2.097 296 D HA -0.069 4.570 4.640 -0.003 0.000 0.195 296 D C 1.494 177.935 176.300 0.234 0.000 0.989 296 D CA 1.115 55.267 54.000 0.253 0.000 0.827 296 D CB -0.589 40.333 40.800 0.204 0.000 0.966 296 D HN 0.654 nan 8.370 nan 0.000 0.456 297 W N 1.124 122.482 121.300 0.097 0.000 2.335 297 W HA -0.256 4.402 4.660 -0.003 0.000 0.311 297 W C 2.122 178.682 176.519 0.069 0.000 1.213 297 W CA 1.215 58.605 57.345 0.074 0.000 1.274 297 W CB -0.875 28.622 29.460 0.062 0.000 1.148 297 W HN -0.058 nan 8.180 nan 0.000 0.498 298 F N -0.071 119.581 119.950 -0.497 0.000 2.075 298 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 298 F C 1.905 177.320 175.800 -0.642 0.000 1.113 298 F CA 2.396 59.800 58.000 -0.992 0.000 1.218 298 F CB -1.216 37.333 39.000 -0.752 0.000 0.984 298 F HN -0.067 nan 8.300 nan 0.000 0.472 299 W N 0.350 121.488 121.300 -0.270 0.000 2.374 299 W HA -0.061 4.598 4.660 -0.003 0.000 0.288 299 W C 2.658 178.985 176.519 -0.320 0.000 1.218 299 W CA 0.770 57.930 57.345 -0.308 0.000 1.245 299 W CB -1.099 28.308 29.460 -0.089 0.000 1.126 299 W HN 0.165 nan 8.180 nan 0.000 0.545 300 G N 0.589 109.357 108.800 -0.054 0.000 2.440 300 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.218 300 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.218 300 G C 1.374 176.167 174.900 -0.178 0.000 1.154 300 G CA 1.144 46.196 45.100 -0.081 0.000 0.767 300 G HN 0.175 nan 8.290 nan 0.000 0.552 301 L N 0.803 121.796 121.223 -0.383 0.000 2.056 301 L HA 0.036 4.375 4.340 -0.003 0.000 0.207 301 L C 2.960 179.648 176.870 -0.303 0.000 1.078 301 L CA 1.297 55.913 54.840 -0.374 0.000 0.749 301 L CB -0.566 41.095 42.059 -0.663 0.000 0.901 301 L HN 0.087 nan 8.230 nan 0.000 0.433 302 V N -0.030 119.620 119.914 -0.441 0.000 2.287 302 V HA -0.350 3.769 4.120 -0.003 0.000 0.248 302 V C 2.591 178.596 176.094 -0.148 0.000 1.053 302 V CA 2.121 64.257 62.300 -0.274 0.000 1.027 302 V CB -0.752 30.933 31.823 -0.230 0.000 0.646 302 V HN 0.626 nan 8.190 nan 0.000 0.447 303 E N 0.075 120.188 120.200 -0.146 0.000 2.085 303 E HA -0.279 4.070 4.350 -0.003 0.000 0.194 303 E C 2.185 178.746 176.600 -0.064 0.000 0.994 303 E CA 1.758 58.087 56.400 -0.120 0.000 0.801 303 E CB -0.146 29.492 29.700 -0.103 0.000 0.743 303 E HN 0.706 nan 8.360 nan 0.000 0.453 304 E N -0.247 119.923 120.200 -0.051 0.000 2.070 304 E HA -0.240 4.109 4.350 -0.003 0.000 0.197 304 E C 2.287 178.893 176.600 0.010 0.000 1.004 304 E CA 1.569 57.960 56.400 -0.015 0.000 0.805 304 E CB -0.177 29.530 29.700 0.011 0.000 0.744 304 E HN 0.420 nan 8.360 nan 0.000 0.451 305 C N 0.162 119.486 119.300 0.039 0.000 2.429 305 C HA -0.096 4.362 4.460 -0.003 0.000 0.277 305 C C 2.748 177.844 174.990 0.177 0.000 1.262 305 C CA 0.232 59.312 59.018 0.104 0.000 1.733 305 C CB -0.742 27.085 27.740 0.145 0.000 2.010 305 C HN 0.272 nan 8.230 nan 0.000 0.483 306 V N 1.028 121.017 119.914 0.125 0.000 2.282 306 V HA -0.263 3.855 4.120 -0.003 0.000 0.249 306 V C 2.582 178.765 176.094 0.149 0.000 1.057 306 V CA 1.958 64.344 62.300 0.144 0.000 1.032 306 V CB -0.637 31.177 31.823 -0.014 0.000 0.645 306 V HN 0.521 nan 8.190 nan 0.000 0.447 307 R N -0.025 120.509 120.500 0.057 0.000 2.189 307 R HA -0.065 4.273 4.340 -0.003 0.000 0.223 307 R C 2.353 178.665 176.300 0.020 0.000 1.092 307 R CA 1.054 57.172 56.100 0.030 0.000 0.989 307 R CB -0.653 29.644 30.300 -0.005 0.000 0.876 307 R HN 0.607 nan 8.270 nan 0.000 0.457 308 G N -0.260 108.536 108.800 -0.006 0.000 2.470 308 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.220 308 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.220 308 G C 0.774 175.547 174.900 -0.212 0.000 1.121 308 G CA 0.493 45.511 45.100 -0.138 0.000 0.766 308 G HN 0.336 nan 8.290 nan 0.000 0.553 309 Y N 0.126 120.428 120.300 0.004 0.000 2.466 309 Y HA 0.386 4.934 4.550 -0.003 0.000 0.272 309 Y C 1.623 177.527 175.900 0.007 0.000 1.169 309 Y CA -0.922 57.185 58.100 0.012 0.000 1.285 309 Y CB 0.072 38.547 38.460 0.026 0.000 1.078 309 Y HN 0.045 nan 8.280 nan 0.000 0.523 310 I N 0.000 120.637 120.570 0.112 0.000 2.984 310 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 310 I CA 0.000 61.340 61.300 0.066 0.000 1.566 310 I CB 0.000 38.022 38.000 0.036 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494