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_D 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 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 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.317 56.287 0.050 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 R N 2.523 123.056 120.500 0.056 0.000 2.216 4 R HA 0.199 4.536 4.340 -0.005 0.000 0.332 4 R C -0.263 176.071 176.300 0.057 0.000 1.056 4 R CA -0.365 55.766 56.100 0.052 0.000 0.901 4 R CB 0.539 30.873 30.300 0.056 0.000 1.039 4 R HN 0.436 nan 8.270 nan 0.000 0.456 5 K N 3.898 124.327 120.400 0.048 0.000 2.368 5 K HA 0.234 4.551 4.320 -0.005 0.000 0.282 5 K C 0.580 177.212 176.600 0.053 0.000 1.035 5 K CA 0.153 56.470 56.287 0.050 0.000 0.973 5 K CB 0.522 33.044 32.500 0.037 0.000 0.957 5 K HN 0.555 nan 8.250 nan 0.000 0.474 6 I N -0.308 120.302 120.570 0.067 0.000 2.865 6 I HA 0.508 4.675 4.170 -0.005 0.000 0.302 6 I C -0.961 175.208 176.117 0.087 0.000 1.140 6 I CA -1.156 60.186 61.300 0.070 0.000 1.021 6 I CB 1.781 39.829 38.000 0.079 0.000 1.233 6 I HN 0.416 nan 8.210 nan 0.000 0.427 7 I N 5.342 125.961 120.570 0.082 0.000 2.355 7 I HA 0.316 4.483 4.170 -0.005 0.000 0.288 7 I C -0.894 175.285 176.117 0.103 0.000 0.999 7 I CA -0.744 60.628 61.300 0.120 0.000 1.163 7 I CB 1.807 39.875 38.000 0.114 0.000 1.316 7 I HN 0.446 nan 8.210 nan 0.000 0.454 8 L N 6.878 128.168 121.223 0.112 0.000 2.261 8 L HA 0.375 4.712 4.340 -0.005 0.000 0.289 8 L C -0.570 176.352 176.870 0.087 0.000 1.059 8 L CA 0.189 55.085 54.840 0.092 0.000 0.816 8 L CB 0.770 42.884 42.059 0.091 0.000 1.191 8 L HN 0.470 nan 8.230 nan 0.000 0.431 9 D N 4.449 124.892 120.400 0.072 0.000 2.280 9 D HA 0.607 5.244 4.640 -0.005 0.000 0.236 9 D C -0.851 175.478 176.300 0.049 0.000 1.082 9 D CA -0.118 53.918 54.000 0.061 0.000 0.834 9 D CB 0.723 41.554 40.800 0.051 0.000 1.100 9 D HN 0.792 nan 8.370 nan 0.000 0.486 10 C N 2.352 121.676 119.300 0.040 0.000 3.318 10 C HA 0.733 5.190 4.460 -0.005 0.000 0.322 10 C C -1.513 173.487 174.990 0.017 0.000 1.398 10 C CA -0.906 58.133 59.018 0.034 0.000 1.339 10 C CB 1.713 29.476 27.740 0.038 0.000 1.668 10 C HN 0.653 nan 8.230 nan 0.000 0.462 11 D N -1.038 119.368 120.400 0.011 0.000 2.739 11 D HA 0.348 4.985 4.640 -0.005 0.000 0.335 11 D C -2.986 173.285 176.300 -0.047 0.000 1.216 11 D CA -1.291 52.706 54.000 -0.005 0.000 0.808 11 D CB 0.113 40.931 40.800 0.030 0.000 1.121 11 D HN 0.382 nan 8.370 nan 0.000 0.499 12 P HA 0.385 nan 4.420 nan 0.000 0.267 12 P C 0.623 177.851 177.300 -0.121 0.000 1.205 12 P CA 0.865 63.916 63.100 -0.081 0.000 0.765 12 P CB 0.777 32.433 31.700 -0.073 0.000 0.828 13 G N 2.300 111.001 108.800 -0.164 0.000 3.434 13 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.686 13 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.686 13 G C 0.170 175.050 174.900 -0.033 0.000 1.099 13 G CA -0.645 44.348 45.100 -0.180 0.000 0.931 13 G HN 0.533 nan 8.290 nan 0.000 0.520 14 H N 1.317 120.487 119.070 0.168 0.000 2.299 14 H HA -0.039 4.514 4.556 -0.005 0.000 0.302 14 H C 2.461 177.873 175.328 0.140 0.000 1.078 14 H CA 2.341 58.501 56.048 0.187 0.000 1.323 14 H CB 0.241 30.163 29.762 0.267 0.000 1.381 14 H HN 0.668 nan 8.280 nan 0.000 0.498 15 D N 0.259 120.856 120.400 0.328 0.000 2.277 15 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 15 D C 1.055 177.464 176.300 0.183 0.000 0.962 15 D CA 0.862 55.009 54.000 0.244 0.000 0.865 15 D CB -0.523 40.451 40.800 0.290 0.000 0.939 15 D HN 0.380 nan 8.370 nan 0.000 0.510 16 D N 1.479 121.962 120.400 0.138 0.000 2.123 16 D HA -0.104 4.533 4.640 -0.005 0.000 0.196 16 D C 2.181 178.531 176.300 0.084 0.000 0.992 16 D CA 2.220 56.274 54.000 0.091 0.000 0.833 16 D CB -0.198 40.624 40.800 0.037 0.000 0.954 16 D HN 0.336 nan 8.370 nan 0.000 0.455 17 A N 0.603 123.465 122.820 0.069 0.000 1.933 17 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 17 A C 2.003 179.643 177.584 0.094 0.000 1.175 17 A CA 0.895 52.966 52.037 0.058 0.000 0.628 17 A CB -0.447 18.576 19.000 0.038 0.000 0.814 17 A HN 0.125 nan 8.150 nan 0.000 0.444 18 I N 0.005 120.652 120.570 0.128 0.000 2.252 18 I HA -0.189 3.978 4.170 -0.005 0.000 0.245 18 I C 2.914 179.138 176.117 0.179 0.000 1.102 18 I CA 1.215 62.625 61.300 0.182 0.000 1.385 18 I CB -1.769 36.372 38.000 0.235 0.000 1.064 18 I HN 0.345 nan 8.210 nan 0.000 0.414 19 A N 1.411 124.329 122.820 0.164 0.000 1.883 19 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 19 A C 2.410 180.073 177.584 0.132 0.000 1.186 19 A CA 1.650 53.777 52.037 0.151 0.000 0.624 19 A CB -0.897 18.186 19.000 0.139 0.000 0.822 19 A HN 0.364 nan 8.150 nan 0.000 0.444 20 I N -0.834 119.803 120.570 0.112 0.000 2.163 20 I HA -0.314 3.853 4.170 -0.005 0.000 0.243 20 I C 2.772 178.969 176.117 0.133 0.000 1.085 20 I CA 1.805 63.166 61.300 0.102 0.000 1.347 20 I CB -0.308 37.732 38.000 0.066 0.000 1.044 20 I HN 0.429 nan 8.210 nan 0.000 0.408 21 M N 0.405 120.084 119.600 0.132 0.000 2.080 21 M HA -0.252 4.225 4.480 -0.005 0.000 0.260 21 M C 2.367 178.832 176.300 0.274 0.000 1.068 21 M CA 2.103 57.502 55.300 0.166 0.000 1.109 21 M CB -0.336 32.315 32.600 0.085 0.000 1.342 21 M HN 0.217 nan 8.290 nan 0.000 0.405 22 M N -0.366 119.356 119.600 0.203 0.000 2.077 22 M HA -0.131 4.346 4.480 -0.005 0.000 0.261 22 M C 2.330 178.734 176.300 0.173 0.000 1.070 22 M CA 1.820 57.227 55.300 0.177 0.000 1.125 22 M CB -0.701 31.967 32.600 0.113 0.000 1.339 22 M HN 0.414 nan 8.290 nan 0.000 0.409 23 A N 0.416 123.327 122.820 0.152 0.000 1.940 23 A HA -0.090 4.227 4.320 -0.005 0.000 0.219 23 A C 2.254 179.922 177.584 0.138 0.000 1.176 23 A CA 1.998 54.117 52.037 0.136 0.000 0.631 23 A CB -0.920 18.153 19.000 0.121 0.000 0.814 23 A HN 0.534 nan 8.150 nan 0.000 0.446 24 A N -1.786 121.128 122.820 0.157 0.000 2.206 24 A HA 0.113 4.430 4.320 -0.005 0.000 0.211 24 A C 1.915 179.557 177.584 0.096 0.000 1.158 24 A CA 1.948 54.070 52.037 0.141 0.000 0.761 24 A CB -0.141 18.968 19.000 0.182 0.000 0.801 24 A HN 0.395 nan 8.150 nan 0.000 0.473 25 K N -1.175 119.280 120.400 0.092 0.000 2.462 25 K HA 0.088 4.405 4.320 -0.005 0.000 0.201 25 K C 0.514 177.099 176.600 -0.026 0.000 1.268 25 K CA -0.014 56.242 56.287 -0.051 0.000 0.933 25 K CB -0.149 32.252 32.500 -0.166 0.000 1.162 25 K HN 0.434 nan 8.250 nan 0.000 0.527 26 H N 2.792 121.857 119.070 -0.008 0.000 2.803 26 H HA 0.086 4.639 4.556 -0.005 0.000 0.330 26 H C -1.795 173.533 175.328 -0.001 0.000 1.057 26 H CA -1.245 54.800 56.048 -0.006 0.000 1.458 26 H CB 1.569 31.340 29.762 0.016 0.000 1.470 26 H HN 0.025 nan 8.280 nan 0.000 0.560 27 P HA -0.077 nan 4.420 nan 0.000 0.225 27 P C 0.813 178.151 177.300 0.063 0.000 1.148 27 P CA 0.928 63.964 63.100 -0.105 0.000 0.779 27 P CB 0.109 31.701 31.700 -0.180 0.000 0.780 28 A N -0.729 122.270 122.820 0.298 0.000 2.208 28 A HA 0.118 4.435 4.320 -0.005 0.000 0.209 28 A C 1.033 178.722 177.584 0.175 0.000 1.161 28 A CA 0.528 52.723 52.037 0.263 0.000 0.782 28 A CB -0.384 18.811 19.000 0.324 0.000 0.816 28 A HN 0.061 nan 8.150 nan 0.000 0.477 29 I N 0.016 120.692 120.570 0.177 0.000 2.509 29 I HA 0.309 4.476 4.170 -0.005 0.000 0.293 29 I C -1.350 174.824 176.117 0.094 0.000 1.020 29 I CA -0.784 60.589 61.300 0.122 0.000 1.088 29 I CB 1.694 39.770 38.000 0.128 0.000 1.267 29 I HN 0.003 nan 8.210 nan 0.000 0.430 30 D N 6.082 126.529 120.400 0.078 0.000 2.472 30 D HA 0.232 4.869 4.640 -0.005 0.000 0.234 30 D C -0.824 175.523 176.300 0.077 0.000 1.088 30 D CA -0.485 53.556 54.000 0.068 0.000 0.882 30 D CB 0.745 41.578 40.800 0.056 0.000 1.037 30 D HN 0.259 nan 8.370 nan 0.000 0.520 31 L N 5.287 126.560 121.223 0.083 0.000 2.433 31 L HA 0.221 4.558 4.340 -0.005 0.000 0.284 31 L C 0.654 177.585 176.870 0.102 0.000 1.120 31 L CA 0.111 55.008 54.840 0.094 0.000 0.879 31 L CB 0.179 42.294 42.059 0.095 0.000 1.232 31 L HN 0.504 nan 8.230 nan 0.000 0.454 32 L N 4.230 125.526 121.223 0.122 0.000 2.044 32 L HA 0.256 4.593 4.340 -0.005 0.000 0.205 32 L C 1.175 178.171 176.870 0.209 0.000 1.075 32 L CA 0.808 55.742 54.840 0.157 0.000 0.747 32 L CB -0.572 41.586 42.059 0.164 0.000 0.903 32 L HN 0.779 nan 8.230 nan 0.000 0.435 33 G N -0.733 108.205 108.800 0.230 0.000 2.673 33 G HA2 0.590 4.548 3.960 -0.005 0.000 0.292 33 G HA3 0.590 4.548 3.960 -0.005 0.000 0.292 33 G C -1.684 173.324 174.900 0.181 0.000 1.450 33 G CA -0.521 44.712 45.100 0.222 0.000 0.837 33 G HN -0.098 nan 8.290 nan 0.000 0.505 34 I N 1.231 121.874 120.570 0.122 0.000 2.433 34 I HA 0.512 4.679 4.170 -0.005 0.000 0.292 34 I C 0.223 176.414 176.117 0.122 0.000 1.001 34 I CA -0.737 60.623 61.300 0.100 0.000 1.119 34 I CB 2.556 40.580 38.000 0.040 0.000 1.289 34 I HN 0.603 nan 8.210 nan 0.000 0.438 35 T N 4.357 118.984 114.554 0.123 0.000 2.856 35 T HA 0.690 5.037 4.350 -0.005 0.000 0.283 35 T C -0.518 174.214 174.700 0.053 0.000 1.008 35 T CA -0.753 61.415 62.100 0.114 0.000 0.997 35 T CB 1.773 70.728 68.868 0.144 0.000 0.992 35 T HN 0.181 nan 8.240 nan 0.000 0.454 36 I N 2.551 123.133 120.570 0.020 0.000 2.530 36 I HA 0.663 4.830 4.170 -0.005 0.000 0.297 36 I C -0.207 175.904 176.117 -0.010 0.000 1.011 36 I CA -1.193 60.103 61.300 -0.006 0.000 1.107 36 I CB 1.559 39.538 38.000 -0.034 0.000 1.285 36 I HN 0.606 nan 8.210 nan 0.000 0.436 37 V N 4.474 124.387 119.914 -0.002 0.000 3.001 37 V HA 0.803 4.920 4.120 -0.005 0.000 0.314 37 V C 0.019 176.116 176.094 0.004 0.000 1.099 37 V CA -0.638 61.663 62.300 0.002 0.000 0.989 37 V CB 2.193 34.022 31.823 0.010 0.000 1.040 37 V HN 0.927 nan 8.190 nan 0.000 0.434 38 A N 2.961 125.785 122.820 0.007 0.000 2.462 38 A HA 0.727 5.044 4.320 -0.005 0.000 0.243 38 A C 0.920 178.526 177.584 0.036 0.000 1.076 38 A CA 0.833 52.881 52.037 0.019 0.000 0.773 38 A CB 0.217 19.227 19.000 0.016 0.000 1.010 38 A HN 1.965 nan 8.150 nan 0.000 0.493 39 G N 0.403 109.254 108.800 0.086 0.000 3.178 39 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.134 39 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.134 39 G C 0.782 175.879 174.900 0.329 0.000 1.143 39 G CA 0.441 45.662 45.100 0.202 0.000 1.487 39 G HN 0.494 nan 8.290 nan 0.000 0.711 40 N N 0.594 119.412 118.700 0.197 0.000 2.132 40 N HA -0.043 4.694 4.740 -0.005 0.000 0.191 40 N C 0.876 176.420 175.510 0.058 0.000 1.015 40 N CA 1.349 54.396 53.050 -0.005 0.000 0.864 40 N CB 0.011 38.356 38.487 -0.238 0.000 1.006 40 N HN 0.355 nan 8.380 nan 0.000 0.430 41 Q N -1.036 118.800 119.800 0.060 0.000 2.683 41 Q HA 0.230 4.567 4.340 -0.005 0.000 0.302 41 Q C -0.378 175.655 176.000 0.055 0.000 1.042 41 Q CA -0.446 55.395 55.803 0.064 0.000 0.773 41 Q CB 1.293 30.055 28.738 0.040 0.000 1.508 41 Q HN 0.236 nan 8.270 nan 0.000 0.459 42 T N -1.145 113.436 114.554 0.045 0.000 2.855 42 T HA 0.058 4.405 4.350 -0.005 0.000 0.322 42 T C 1.323 176.030 174.700 0.012 0.000 1.088 42 T CA -0.285 61.833 62.100 0.030 0.000 1.104 42 T CB 0.329 69.213 68.868 0.026 0.000 0.996 42 T HN 0.496 nan 8.240 nan 0.000 0.549 43 L N 1.435 122.662 121.223 0.006 0.000 2.083 43 L HA -0.068 4.269 4.340 -0.005 0.000 0.209 43 L C 2.393 179.250 176.870 -0.022 0.000 1.083 43 L CA 2.310 57.144 54.840 -0.009 0.000 0.752 43 L CB -1.188 40.865 42.059 -0.010 0.000 0.899 43 L HN 0.926 nan 8.230 nan 0.000 0.433 44 D N -0.496 119.895 120.400 -0.016 0.000 2.149 44 D HA -0.302 4.335 4.640 -0.005 0.000 0.194 44 D C 1.785 178.064 176.300 -0.034 0.000 1.001 44 D CA 1.985 55.971 54.000 -0.024 0.000 0.849 44 D CB -0.357 40.434 40.800 -0.014 0.000 0.939 44 D HN 0.455 nan 8.370 nan 0.000 0.449 45 K N -0.123 120.261 120.400 -0.026 0.000 2.098 45 K HA -0.032 4.285 4.320 -0.005 0.000 0.203 45 K C 2.558 179.126 176.600 -0.054 0.000 1.051 45 K CA 1.518 57.784 56.287 -0.035 0.000 0.957 45 K CB -0.215 32.275 32.500 -0.016 0.000 0.738 45 K HN 0.358 nan 8.250 nan 0.000 0.447 46 T N 0.587 115.115 114.554 -0.044 0.000 2.867 46 T HA -0.125 4.222 4.350 -0.005 0.000 0.268 46 T C 1.893 176.549 174.700 -0.074 0.000 1.057 46 T CA 0.768 62.834 62.100 -0.057 0.000 1.136 46 T CB -0.249 68.597 68.868 -0.036 0.000 0.874 46 T HN 0.017 nan 8.240 nan 0.000 0.466 47 L N 1.153 122.335 121.223 -0.070 0.000 1.994 47 L HA 0.147 4.484 4.340 -0.005 0.000 0.208 47 L C 2.430 179.234 176.870 -0.111 0.000 1.071 47 L CA 1.435 56.224 54.840 -0.085 0.000 0.745 47 L CB -0.863 41.151 42.059 -0.076 0.000 0.892 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 I N -0.033 120.472 120.570 -0.109 0.000 2.163 48 I HA -0.359 3.808 4.170 -0.005 0.000 0.243 48 I C 2.158 178.151 176.117 -0.207 0.000 1.085 48 I CA 1.419 62.635 61.300 -0.139 0.000 1.347 48 I CB -0.550 37.384 38.000 -0.110 0.000 1.044 48 I HN 0.412 nan 8.210 nan 0.000 0.408 49 N N 1.147 119.733 118.700 -0.188 0.000 2.069 49 N HA -0.153 4.584 4.740 -0.005 0.000 0.191 49 N C 1.868 177.228 175.510 -0.250 0.000 1.031 49 N CA 1.742 54.650 53.050 -0.238 0.000 0.852 49 N CB -0.954 37.435 38.487 -0.162 0.000 1.018 49 N HN 0.450 nan 8.380 nan 0.000 0.423 50 G N 1.248 109.945 108.800 -0.171 0.000 2.421 50 G HA2 -0.156 3.802 3.960 -0.005 0.000 0.216 50 G HA3 -0.156 3.802 3.960 -0.005 0.000 0.216 50 G C 1.696 176.498 174.900 -0.164 0.000 1.171 50 G CA 0.426 45.443 45.100 -0.138 0.000 0.775 50 G HN 0.236 nan 8.290 nan 0.000 0.543 51 L N 0.198 121.313 121.223 -0.180 0.000 2.046 51 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 51 L C 2.688 179.416 176.870 -0.237 0.000 1.077 51 L CA 1.241 55.974 54.840 -0.179 0.000 0.747 51 L CB -0.540 41.423 42.059 -0.161 0.000 0.896 51 L HN 0.283 nan 8.230 nan 0.000 0.432 52 N N -0.710 117.756 118.700 -0.390 0.000 2.120 52 N HA -0.171 4.567 4.740 -0.005 0.000 0.188 52 N C 1.843 177.009 175.510 -0.574 0.000 1.024 52 N CA 1.070 53.707 53.050 -0.689 0.000 0.852 52 N CB 0.004 37.641 38.487 -1.416 0.000 1.003 52 N HN 0.046 nan 8.380 nan 0.000 0.424 53 V N 0.746 120.421 119.914 -0.398 0.000 2.295 53 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 53 V C 2.386 178.450 176.094 -0.050 0.000 1.049 53 V CA 1.360 63.594 62.300 -0.110 0.000 1.024 53 V CB -0.502 31.283 31.823 -0.064 0.000 0.648 53 V HN 0.511 nan 8.190 nan 0.000 0.447 54 C N -0.637 118.619 119.300 -0.073 0.000 2.429 54 C HA -0.203 4.254 4.460 -0.005 0.000 0.277 54 C C 2.826 177.805 174.990 -0.018 0.000 1.262 54 C CA 1.484 60.484 59.018 -0.031 0.000 1.733 54 C CB -1.013 26.700 27.740 -0.045 0.000 2.010 54 C HN 0.670 nan 8.230 nan 0.000 0.483 55 Q N 1.027 120.799 119.800 -0.046 0.000 2.084 55 Q HA -0.236 4.101 4.340 -0.005 0.000 0.202 55 Q C 2.270 178.288 176.000 0.030 0.000 0.978 55 Q CA 1.733 57.526 55.803 -0.017 0.000 0.844 55 Q CB -0.146 28.568 28.738 -0.040 0.000 0.898 55 Q HN 0.669 nan 8.270 nan 0.000 0.426 56 K N -0.042 120.399 120.400 0.067 0.000 2.057 56 K HA -0.062 4.255 4.320 -0.005 0.000 0.206 56 K C 1.722 178.355 176.600 0.055 0.000 1.050 56 K CA 0.966 57.321 56.287 0.113 0.000 0.935 56 K CB 0.035 32.683 32.500 0.247 0.000 0.715 56 K HN 0.257 nan 8.250 nan 0.000 0.439 57 L N 1.027 122.266 121.223 0.027 0.000 2.591 57 L HA 0.065 4.402 4.340 -0.005 0.000 0.228 57 L C -0.325 176.619 176.870 0.124 0.000 1.133 57 L CA 0.294 55.133 54.840 -0.001 0.000 0.880 57 L CB -0.255 41.725 42.059 -0.130 0.000 1.033 57 L HN 0.278 nan 8.230 nan 0.000 0.450 58 E N 0.534 120.786 120.200 0.086 0.000 2.297 58 E HA -0.228 4.119 4.350 -0.005 0.000 0.228 58 E C -0.145 176.512 176.600 0.096 0.000 1.213 58 E CA 0.213 56.662 56.400 0.081 0.000 0.712 58 E CB -1.531 28.219 29.700 0.083 0.000 1.202 58 E HN 0.461 nan 8.360 nan 0.000 0.376 59 I N 1.555 122.179 120.570 0.090 0.000 2.337 59 I HA 0.069 4.236 4.170 -0.005 0.000 0.291 59 I C 0.653 176.793 176.117 0.040 0.000 1.046 59 I CA -0.251 61.102 61.300 0.089 0.000 1.324 59 I CB 0.587 38.647 38.000 0.100 0.000 1.409 59 I HN 0.079 nan 8.210 nan 0.000 0.494 60 N N 7.156 125.876 118.700 0.033 0.000 3.105 60 N HA 0.272 5.009 4.740 -0.005 0.000 0.256 60 N C -0.971 174.544 175.510 0.009 0.000 1.174 60 N CA 0.005 53.061 53.050 0.010 0.000 1.030 60 N CB 1.339 39.832 38.487 0.010 0.000 1.305 60 N HN 0.207 nan 8.380 nan 0.000 0.509 61 V N 2.595 122.508 119.914 -0.003 0.000 2.656 61 V HA 0.440 4.557 4.120 -0.005 0.000 0.307 61 V C -2.045 174.011 176.094 -0.063 0.000 1.051 61 V CA -1.622 60.677 62.300 -0.002 0.000 0.893 61 V CB 2.786 34.626 31.823 0.028 0.000 0.999 61 V HN 0.330 nan 8.190 nan 0.000 0.426 62 P HA 0.277 nan 4.420 nan 0.000 0.271 62 P C -1.051 176.034 177.300 -0.358 0.000 1.216 62 P CA -0.017 62.914 63.100 -0.282 0.000 0.776 62 P CB 1.229 32.739 31.700 -0.317 0.000 0.881 63 V N 4.065 123.686 119.914 -0.489 0.000 2.448 63 V HA 0.328 4.446 4.120 -0.005 0.000 0.295 63 V C -0.614 175.149 176.094 -0.552 0.000 1.025 63 V CA -0.500 61.585 62.300 -0.359 0.000 0.859 63 V CB 0.974 32.672 31.823 -0.208 0.000 0.988 63 V HN 0.413 nan 8.190 nan 0.000 0.431 64 Y N 2.193 122.373 120.300 -0.200 0.000 2.393 64 Y HA 0.734 5.281 4.550 -0.005 0.000 0.341 64 Y C 0.501 176.304 175.900 -0.162 0.000 0.988 64 Y CA -0.752 57.233 58.100 -0.192 0.000 1.078 64 Y CB 1.872 40.191 38.460 -0.236 0.000 1.203 64 Y HN 0.706 nan 8.280 nan 0.000 0.453 65 A N 1.938 124.724 122.820 -0.056 0.000 2.328 65 A HA 0.683 5.000 4.320 -0.005 0.000 0.284 65 A C 0.532 177.922 177.584 -0.323 0.000 1.160 65 A CA 0.414 52.368 52.037 -0.139 0.000 0.818 65 A CB 0.029 18.949 19.000 -0.133 0.000 1.087 65 A HN 0.950 nan 8.150 nan 0.000 0.504 66 G N 1.296 109.935 108.800 -0.269 0.000 3.310 66 G HA2 0.480 4.437 3.960 -0.005 0.000 0.176 66 G HA3 0.480 4.437 3.960 -0.005 0.000 0.176 66 G C 0.040 174.869 174.900 -0.118 0.000 1.307 66 G CA -0.653 44.245 45.100 -0.337 0.000 0.935 66 G HN 0.533 nan 8.290 nan 0.000 0.628 67 M N 2.614 122.255 119.600 0.069 0.000 2.227 67 M HA 0.201 4.678 4.480 -0.005 0.000 0.349 67 M C -1.633 174.694 176.300 0.045 0.000 1.443 67 M CA -2.227 53.137 55.300 0.107 0.000 1.110 67 M CB 1.131 33.782 32.600 0.084 0.000 1.773 67 M HN 0.221 nan 8.290 nan 0.000 0.463 68 P HA 0.015 nan 4.420 nan 0.000 0.245 68 P C -0.252 177.059 177.300 0.019 0.000 1.206 68 P CA 0.790 63.906 63.100 0.027 0.000 0.781 68 P CB 0.734 32.452 31.700 0.031 0.000 0.994 69 Q N -0.131 119.680 119.800 0.018 0.000 2.456 69 Q HA 0.419 4.756 4.340 -0.005 0.000 0.284 69 Q C -2.811 173.181 176.000 -0.012 0.000 1.061 69 Q CA -2.179 53.624 55.803 0.001 0.000 0.799 69 Q CB 1.751 30.491 28.738 0.003 0.000 1.445 69 Q HN -0.015 nan 8.270 nan 0.000 0.411 70 P HA 0.167 nan 4.420 nan 0.000 0.273 70 P C 0.907 178.187 177.300 -0.033 0.000 1.250 70 P CA -0.212 62.857 63.100 -0.053 0.000 0.793 70 P CB 0.571 32.215 31.700 -0.093 0.000 1.011 71 I N -2.500 118.050 120.570 -0.033 0.000 2.546 71 I HA -0.057 4.110 4.170 -0.005 0.000 0.255 71 I C 1.748 177.855 176.117 -0.015 0.000 1.163 71 I CA 1.626 62.915 61.300 -0.019 0.000 1.457 71 I CB -0.221 37.769 38.000 -0.017 0.000 1.092 71 I HN 0.169 nan 8.210 nan 0.000 0.434 72 M N 0.693 120.282 119.600 -0.018 0.000 1.905 72 M HA 0.211 4.688 4.480 -0.005 0.000 0.222 72 M C 0.699 176.996 176.300 -0.006 0.000 1.280 72 M CA -0.098 55.199 55.300 -0.006 0.000 0.985 72 M CB 0.675 33.279 32.600 0.007 0.000 1.689 72 M HN 0.196 nan 8.290 nan 0.000 0.600 73 R N 1.279 121.773 120.500 -0.010 0.000 2.649 73 R HA 0.254 4.591 4.340 -0.005 0.000 0.270 73 R C -0.063 176.219 176.300 -0.030 0.000 1.105 73 R CA -0.428 55.668 56.100 -0.006 0.000 1.193 73 R CB 0.289 30.592 30.300 0.005 0.000 1.120 73 R HN 0.221 nan 8.270 nan 0.000 0.561 74 Q N 1.309 121.093 119.800 -0.026 0.000 2.297 74 Q HA -0.049 4.288 4.340 -0.005 0.000 0.267 74 Q C -0.548 175.428 176.000 -0.040 0.000 1.006 74 Q CA -0.059 55.731 55.803 -0.022 0.000 0.896 74 Q CB 0.932 29.666 28.738 -0.005 0.000 1.186 74 Q HN 0.585 nan 8.270 nan 0.000 0.392 75 Q N 3.880 123.664 119.800 -0.027 0.000 2.315 75 Q HA 0.184 4.521 4.340 -0.005 0.000 0.289 75 Q C -0.677 175.321 176.000 -0.003 0.000 1.044 75 Q CA 0.095 55.880 55.803 -0.031 0.000 0.920 75 Q CB 0.423 29.159 28.738 -0.003 0.000 1.214 75 Q HN 0.643 nan 8.270 nan 0.000 0.392 76 I N 0.950 121.510 120.570 -0.018 0.000 2.785 76 I HA 0.730 4.897 4.170 -0.005 0.000 0.302 76 I C -0.597 175.623 176.117 0.171 0.000 1.069 76 I CA -1.306 60.039 61.300 0.075 0.000 1.045 76 I CB 1.823 39.837 38.000 0.024 0.000 1.236 76 I HN 0.436 nan 8.210 nan 0.000 0.429 77 V N 1.434 121.505 119.914 0.262 0.000 3.046 77 V HA 0.904 5.021 4.120 -0.005 0.000 0.316 77 V C 0.244 176.502 176.094 0.273 0.000 1.104 77 V CA -0.375 62.099 62.300 0.291 0.000 1.006 77 V CB 1.650 33.580 31.823 0.179 0.000 1.058 77 V HN 1.034 nan 8.190 nan 0.000 0.440 78 A N 1.380 124.207 122.820 0.012 0.000 3.159 78 A HA 0.410 4.727 4.320 -0.005 0.000 0.301 78 A C 0.945 178.591 177.584 0.104 0.000 1.271 78 A CA 0.282 52.253 52.037 -0.109 0.000 0.998 78 A CB -0.969 17.560 19.000 -0.785 0.000 1.101 78 A HN 1.082 nan 8.150 nan 0.000 0.610 79 D N 0.891 121.377 120.400 0.143 0.000 2.219 79 D HA -0.228 4.409 4.640 -0.005 0.000 0.205 79 D C 1.230 177.604 176.300 0.125 0.000 0.970 79 D CA 1.307 55.397 54.000 0.151 0.000 0.851 79 D CB -0.373 40.505 40.800 0.129 0.000 0.943 79 D HN 0.481 nan 8.370 nan 0.000 0.488 80 N N 1.151 119.898 118.700 0.079 0.000 2.289 80 N HA -0.178 4.559 4.740 -0.005 0.000 0.184 80 N C 1.501 176.975 175.510 -0.060 0.000 1.016 80 N CA 0.871 53.919 53.050 -0.003 0.000 0.872 80 N CB -0.286 38.163 38.487 -0.062 0.000 0.973 80 N HN 0.248 nan 8.380 nan 0.000 0.433 81 I N 0.214 120.749 120.570 -0.059 0.000 2.810 81 I HA -0.016 4.151 4.170 -0.005 0.000 0.262 81 I C 1.339 177.310 176.117 -0.244 0.000 1.131 81 I CA 0.809 61.975 61.300 -0.224 0.000 1.453 81 I CB -0.910 36.905 38.000 -0.307 0.000 1.161 81 I HN 0.225 nan 8.210 nan 0.000 0.444 82 H N 0.639 119.818 119.070 0.180 0.000 2.652 82 H HA 0.396 4.949 4.556 -0.006 0.000 0.274 82 H C 1.065 176.617 175.328 0.373 0.000 1.021 82 H CA 0.712 56.966 56.048 0.344 0.000 1.187 82 H CB 0.689 30.621 29.762 0.284 0.000 1.505 82 H HN 0.311 nan 8.280 nan 0.000 0.530 83 G N 1.447 110.483 108.800 0.392 0.000 2.796 83 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.226 83 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.226 83 G C 0.342 175.336 174.900 0.156 0.000 1.381 83 G CA 0.163 45.434 45.100 0.284 0.000 0.867 83 G HN 0.316 nan 8.290 nan 0.000 0.552 84 D N -0.817 119.643 120.400 0.100 0.000 2.149 84 D HA -0.034 4.603 4.640 -0.005 0.000 0.201 84 D C 2.811 179.137 176.300 0.043 0.000 0.972 84 D CA 2.591 56.633 54.000 0.070 0.000 0.835 84 D CB -0.186 40.648 40.800 0.056 0.000 0.966 84 D HN 0.795 nan 8.370 nan 0.000 0.476 85 T N -3.680 110.883 114.554 0.015 0.000 3.043 85 T HA 0.205 4.552 4.350 -0.005 0.000 0.263 85 T C 1.757 176.453 174.700 -0.006 0.000 1.094 85 T CA 1.219 63.315 62.100 -0.007 0.000 1.127 85 T CB 0.221 69.069 68.868 -0.034 0.000 0.905 85 T HN 0.182 nan 8.240 nan 0.000 0.490 86 G N 0.753 109.571 108.800 0.030 0.000 2.199 86 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.254 86 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.254 86 G C 0.107 174.992 174.900 -0.025 0.000 0.982 86 G CA 0.244 45.376 45.100 0.052 0.000 0.632 86 G HN 0.885 nan 8.290 nan 0.000 0.529 87 L N 1.715 122.856 121.223 -0.137 0.000 2.745 87 L HA 0.479 4.816 4.340 -0.005 0.000 0.296 87 L C -0.573 176.104 176.870 -0.323 0.000 1.362 87 L CA -1.016 53.573 54.840 -0.418 0.000 0.724 87 L CB 0.416 42.310 42.059 -0.275 0.000 1.069 87 L HN 0.043 nan 8.230 nan 0.000 0.535 88 D N 0.691 120.875 120.400 -0.360 0.000 2.414 88 D HA 0.614 5.251 4.640 -0.005 0.000 0.242 88 D C 1.115 177.123 176.300 -0.486 0.000 1.129 88 D CA 1.324 54.964 54.000 -0.601 0.000 0.885 88 D CB 1.435 41.482 40.800 -1.255 0.000 1.198 88 D HN 0.541 nan 8.370 nan 0.000 0.437 89 G N 1.837 110.479 108.800 -0.263 0.000 2.906 89 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.196 89 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.196 89 G C -2.307 172.529 174.900 -0.108 0.000 2.215 89 G CA -0.460 44.595 45.100 -0.074 0.000 1.518 89 G HN 0.576 nan 8.290 nan 0.000 0.495 90 P HA 0.550 nan 4.420 nan 0.000 0.274 90 P C -0.245 176.788 177.300 -0.445 0.000 1.231 90 P CA 0.088 62.971 63.100 -0.363 0.000 0.790 90 P CB 1.636 32.998 31.700 -0.563 0.000 0.951 91 V N -0.562 119.081 119.914 -0.452 0.000 2.417 91 V HA 0.573 4.690 4.120 -0.005 0.000 0.291 91 V C -0.497 175.343 176.094 -0.423 0.000 1.024 91 V CA -0.782 61.331 62.300 -0.311 0.000 0.861 91 V CB 0.529 32.269 31.823 -0.138 0.000 0.985 91 V HN 0.228 nan 8.190 nan 0.000 0.436 92 F N 1.356 121.282 119.950 -0.041 0.000 2.432 92 F HA 0.593 5.117 4.527 -0.005 0.000 0.329 92 F C 0.968 176.750 175.800 -0.030 0.000 1.076 92 F CA -0.735 57.242 58.000 -0.037 0.000 1.018 92 F CB 1.044 40.017 39.000 -0.045 0.000 1.201 92 F HN 0.499 nan 8.300 nan 0.000 0.489 93 E N 1.503 121.812 120.200 0.182 0.000 2.425 93 E HA 0.124 4.471 4.350 -0.005 0.000 0.258 93 E C -2.227 174.421 176.600 0.081 0.000 1.151 93 E CA -1.374 55.083 56.400 0.095 0.000 0.958 93 E CB -0.125 29.615 29.700 0.067 0.000 0.968 93 E HN 0.219 nan 8.360 nan 0.000 0.451 94 P HA -0.003 nan 4.420 nan 0.000 0.265 94 P C -0.173 177.129 177.300 0.004 0.000 1.193 94 P CA 0.221 63.333 63.100 0.020 0.000 0.765 94 P CB 0.342 32.048 31.700 0.010 0.000 0.823 95 L N 3.242 124.454 121.223 -0.017 0.000 2.477 95 L HA 0.022 4.359 4.340 -0.005 0.000 0.272 95 L C 1.549 178.398 176.870 -0.035 0.000 1.157 95 L CA 0.399 55.214 54.840 -0.042 0.000 0.889 95 L CB 0.589 42.606 42.059 -0.069 0.000 1.158 95 L HN 0.588 nan 8.230 nan 0.000 0.473 96 T N 1.006 115.540 114.554 -0.033 0.000 3.039 96 T HA 0.040 4.387 4.350 -0.005 0.000 0.250 96 T C 0.881 175.556 174.700 -0.042 0.000 1.052 96 T CA -0.330 61.752 62.100 -0.030 0.000 1.125 96 T CB 0.105 68.960 68.868 -0.021 0.000 0.908 96 T HN 0.641 nan 8.240 nan 0.000 0.473 97 R N 1.655 122.123 120.500 -0.054 0.000 2.528 97 R HA 0.608 4.945 4.340 -0.005 0.000 0.271 97 R C -0.572 175.679 176.300 -0.083 0.000 1.056 97 R CA -0.865 55.194 56.100 -0.068 0.000 1.117 97 R CB 0.539 30.795 30.300 -0.073 0.000 1.085 97 R HN 0.427 nan 8.270 nan 0.000 0.530 98 Q N 0.813 120.557 119.800 -0.093 0.000 2.484 98 Q HA 0.621 4.958 4.340 -0.005 0.000 0.285 98 Q C -1.086 174.832 176.000 -0.137 0.000 1.097 98 Q CA -1.343 54.400 55.803 -0.101 0.000 0.802 98 Q CB 1.850 30.540 28.738 -0.080 0.000 1.444 98 Q HN 0.738 nan 8.270 nan 0.000 0.429 99 A N 1.173 123.909 122.820 -0.140 0.000 2.425 99 A HA 0.206 4.523 4.320 -0.005 0.000 0.242 99 A C 0.082 177.543 177.584 -0.205 0.000 1.077 99 A CA -0.387 51.537 52.037 -0.189 0.000 0.781 99 A CB 0.173 19.087 19.000 -0.145 0.000 1.020 99 A HN 0.599 nan 8.150 nan 0.000 0.494 100 E N 0.760 120.760 120.200 -0.333 0.000 2.409 100 E HA 0.069 4.416 4.350 -0.005 0.000 0.257 100 E C 1.430 177.976 176.600 -0.090 0.000 1.150 100 E CA 0.736 56.972 56.400 -0.274 0.000 0.942 100 E CB 0.499 29.866 29.700 -0.556 0.000 0.979 100 E HN 0.740 nan 8.360 nan 0.000 0.447 101 S N -0.006 115.688 115.700 -0.011 0.000 2.461 101 S HA -0.046 4.421 4.470 -0.005 0.000 0.228 101 S C 0.895 175.556 174.600 0.102 0.000 1.005 101 S CA 0.322 58.543 58.200 0.036 0.000 0.942 101 S CB -0.090 63.132 63.200 0.035 0.000 0.776 101 S HN 0.346 nan 8.310 nan 0.000 0.514 102 T N 3.440 118.102 114.554 0.180 0.000 2.851 102 T HA 0.110 4.457 4.350 -0.005 0.000 0.298 102 T C -0.084 174.779 174.700 0.271 0.000 0.977 102 T CA -0.223 62.018 62.100 0.234 0.000 1.126 102 T CB 0.218 69.246 68.868 0.268 0.000 0.916 102 T HN 0.360 nan 8.240 nan 0.000 0.529 103 H N 2.299 121.442 119.070 0.123 0.000 2.928 103 H HA 0.151 4.704 4.556 -0.006 0.000 0.338 103 H C 1.331 176.720 175.328 0.102 0.000 1.047 103 H CA 0.167 56.276 56.048 0.102 0.000 1.435 103 H CB 0.784 30.581 29.762 0.059 0.000 1.428 103 H HN 0.791 nan 8.280 nan 0.000 0.590 104 A N 5.091 127.920 122.820 0.015 0.000 1.948 104 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 104 A C 2.604 180.308 177.584 0.200 0.000 1.177 104 A CA 1.787 53.888 52.037 0.106 0.000 0.636 104 A CB -0.703 18.319 19.000 0.036 0.000 0.815 104 A HN 0.566 nan 8.150 nan 0.000 0.449 105 V N 0.023 120.162 119.914 0.375 0.000 2.295 105 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 105 V C 2.538 178.685 176.094 0.088 0.000 1.049 105 V CA 2.461 64.876 62.300 0.193 0.000 1.024 105 V CB -0.658 31.243 31.823 0.130 0.000 0.648 105 V HN 0.720 nan 8.190 nan 0.000 0.447 106 K N -0.701 119.766 120.400 0.112 0.000 2.057 106 K HA -0.241 4.076 4.320 -0.005 0.000 0.206 106 K C 2.270 178.873 176.600 0.004 0.000 1.050 106 K CA 1.810 58.123 56.287 0.043 0.000 0.935 106 K CB -0.398 32.141 32.500 0.063 0.000 0.715 106 K HN 0.524 nan 8.250 nan 0.000 0.439 107 Y N 1.350 121.566 120.300 -0.140 0.000 2.165 107 Y HA -0.218 4.328 4.550 -0.005 0.000 0.286 107 Y C 1.667 177.435 175.900 -0.220 0.000 1.155 107 Y CA 1.734 59.649 58.100 -0.308 0.000 1.164 107 Y CB -0.193 37.785 38.460 -0.805 0.000 0.978 107 Y HN 0.032 nan 8.280 nan 0.000 0.513 108 I N -0.148 120.247 120.570 -0.291 0.000 2.179 108 I HA -0.338 3.829 4.170 -0.005 0.000 0.242 108 I C 2.393 178.355 176.117 -0.259 0.000 1.088 108 I CA 1.676 62.786 61.300 -0.316 0.000 1.357 108 I CB -0.417 37.525 38.000 -0.096 0.000 1.051 108 I HN 0.251 nan 8.210 nan 0.000 0.409 109 I N 0.637 121.113 120.570 -0.156 0.000 2.127 109 I HA -0.340 3.827 4.170 -0.005 0.000 0.241 109 I C 2.125 178.160 176.117 -0.137 0.000 1.075 109 I CA 1.569 62.799 61.300 -0.117 0.000 1.334 109 I CB -0.539 37.419 38.000 -0.069 0.000 1.040 109 I HN 0.246 nan 8.210 nan 0.000 0.405 110 D N 0.358 120.668 120.400 -0.150 0.000 2.117 110 D HA -0.139 4.499 4.640 -0.005 0.000 0.197 110 D C 2.237 178.434 176.300 -0.170 0.000 0.987 110 D CA 1.630 55.554 54.000 -0.128 0.000 0.829 110 D CB -0.433 40.313 40.800 -0.091 0.000 0.961 110 D HN 0.290 nan 8.370 nan 0.000 0.460 111 T N 0.963 115.332 114.554 -0.308 0.000 2.737 111 T HA -0.047 4.300 4.350 -0.005 0.000 0.265 111 T C 2.249 176.832 174.700 -0.195 0.000 1.038 111 T CA 0.536 62.450 62.100 -0.310 0.000 1.144 111 T CB -0.274 68.233 68.868 -0.602 0.000 0.866 111 T HN 0.103 nan 8.240 nan 0.000 0.434 112 L N 0.291 121.398 121.223 -0.192 0.000 2.017 112 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 112 L C 2.742 179.560 176.870 -0.086 0.000 1.073 112 L CA 0.910 55.678 54.840 -0.121 0.000 0.745 112 L CB -0.517 41.476 42.059 -0.110 0.000 0.894 112 L HN 0.231 nan 8.230 nan 0.000 0.432 113 M N -0.601 118.947 119.600 -0.086 0.000 2.213 113 M HA -0.120 4.357 4.480 -0.005 0.000 0.263 113 M C 2.264 178.535 176.300 -0.050 0.000 1.062 113 M CA 1.675 56.939 55.300 -0.060 0.000 1.105 113 M CB -1.245 31.322 32.600 -0.055 0.000 1.385 113 M HN 0.275 nan 8.290 nan 0.000 0.417 114 A N -0.081 122.705 122.820 -0.056 0.000 2.218 114 A HA 0.121 4.438 4.320 -0.005 0.000 0.209 114 A C 1.379 178.942 177.584 -0.035 0.000 1.168 114 A CA 0.415 52.428 52.037 -0.040 0.000 0.804 114 A CB -0.384 18.594 19.000 -0.037 0.000 0.834 114 A HN 0.501 nan 8.150 nan 0.000 0.482 115 S N -0.426 115.248 115.700 -0.043 0.000 2.655 115 S HA 0.275 4.742 4.470 -0.005 0.000 0.265 115 S C -0.128 174.458 174.600 -0.024 0.000 1.240 115 S CA -0.213 57.966 58.200 -0.034 0.000 0.986 115 S CB 0.607 63.781 63.200 -0.043 0.000 0.985 115 S HN 0.186 nan 8.310 nan 0.000 0.562 116 D N -0.103 120.287 120.400 -0.017 0.000 2.395 116 D HA 0.295 4.932 4.640 -0.005 0.000 0.226 116 D C 1.270 177.563 176.300 -0.012 0.000 1.146 116 D CA 0.781 54.773 54.000 -0.012 0.000 0.830 116 D CB -0.198 40.598 40.800 -0.006 0.000 0.958 116 D HN 0.948 nan 8.370 nan 0.000 0.501 117 G N 2.347 111.137 108.800 -0.017 0.000 2.148 117 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.254 117 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.254 117 G C 0.545 175.439 174.900 -0.011 0.000 0.981 117 G CA 0.487 45.577 45.100 -0.016 0.000 0.670 117 G HN 0.412 nan 8.290 nan 0.000 0.528 118 D N -0.372 120.023 120.400 -0.007 0.000 2.363 118 D HA 0.242 4.879 4.640 -0.005 0.000 0.214 118 D C 0.925 177.228 176.300 0.004 0.000 1.093 118 D CA -0.349 53.651 54.000 0.001 0.000 0.837 118 D CB 0.078 40.881 40.800 0.005 0.000 0.948 118 D HN 0.471 nan 8.370 nan 0.000 0.507 119 I N 0.739 121.306 120.570 -0.004 0.000 2.440 119 I HA 0.202 4.369 4.170 -0.005 0.000 0.294 119 I C 0.098 176.215 176.117 0.001 0.000 0.995 119 I CA -0.306 60.993 61.300 -0.001 0.000 1.306 119 I CB 1.720 39.708 38.000 -0.019 0.000 1.407 119 I HN -0.257 nan 8.210 nan 0.000 0.501 120 T N 6.693 121.257 114.554 0.016 0.000 2.824 120 T HA 0.537 4.884 4.350 -0.005 0.000 0.280 120 T C -0.158 174.554 174.700 0.019 0.000 0.995 120 T CA -0.564 61.547 62.100 0.020 0.000 1.009 120 T CB 0.995 69.889 68.868 0.042 0.000 0.955 120 T HN 0.258 nan 8.240 nan 0.000 0.452 121 L N 2.798 124.024 121.223 0.005 0.000 2.312 121 L HA 0.577 4.914 4.340 -0.005 0.000 0.281 121 L C -0.352 176.527 176.870 0.016 0.000 1.070 121 L CA -0.902 53.942 54.840 0.007 0.000 0.805 121 L CB 1.184 43.235 42.059 -0.014 0.000 1.174 121 L HN 0.351 nan 8.230 nan 0.000 0.434 122 V N 3.597 123.531 119.914 0.034 0.000 2.315 122 V HA 0.254 4.371 4.120 -0.005 0.000 0.265 122 V C -2.370 173.749 176.094 0.041 0.000 1.019 122 V CA -1.420 60.905 62.300 0.042 0.000 0.824 122 V CB 0.923 32.786 31.823 0.067 0.000 1.072 122 V HN 0.591 nan 8.190 nan 0.000 0.448 123 P HA 0.251 nan 4.420 nan 0.000 0.287 123 P C 0.369 177.691 177.300 0.036 0.000 1.294 123 P CA -0.041 63.074 63.100 0.025 0.000 0.776 123 P CB 1.470 33.173 31.700 0.004 0.000 0.889 124 V N 0.852 120.796 119.914 0.050 0.000 3.078 124 V HA 0.645 4.762 4.120 -0.005 0.000 0.344 124 V C 0.369 176.504 176.094 0.069 0.000 1.409 124 V CA 0.114 62.454 62.300 0.066 0.000 1.146 124 V CB 0.352 32.225 31.823 0.084 0.000 1.126 124 V HN 0.509 nan 8.190 nan 0.000 0.513 125 G N 0.149 108.981 108.800 0.053 0.000 3.211 125 G HA2 0.727 4.684 3.960 -0.005 0.000 0.262 125 G HA3 0.727 4.684 3.960 -0.005 0.000 0.262 125 G C -3.265 171.644 174.900 0.016 0.000 1.352 125 G CA -1.960 43.175 45.100 0.058 0.000 1.004 125 G HN 0.182 nan 8.290 nan 0.000 0.559 126 P HA 0.151 nan 4.420 nan 0.000 0.269 126 P C 0.352 177.625 177.300 -0.045 0.000 1.211 126 P CA 0.030 63.075 63.100 -0.092 0.000 0.781 126 P CB 0.665 32.275 31.700 -0.151 0.000 0.877 127 L N 0.750 121.945 121.223 -0.047 0.000 2.653 127 L HA 0.031 4.368 4.340 -0.005 0.000 0.231 127 L C 1.764 178.623 176.870 -0.019 0.000 1.153 127 L CA 0.330 55.158 54.840 -0.020 0.000 0.933 127 L CB -0.501 41.556 42.059 -0.003 0.000 1.175 127 L HN 0.339 nan 8.230 nan 0.000 0.473 128 S N 0.423 116.107 115.700 -0.026 0.000 2.365 128 S HA -0.201 4.266 4.470 -0.005 0.000 0.225 128 S C 1.701 176.308 174.600 0.011 0.000 1.039 128 S CA 1.677 59.869 58.200 -0.014 0.000 1.033 128 S CB -0.251 62.939 63.200 -0.016 0.000 0.887 128 S HN 0.541 nan 8.310 nan 0.000 0.447 129 N N 1.331 120.046 118.700 0.024 0.000 2.166 129 N HA -0.008 4.729 4.740 -0.005 0.000 0.186 129 N C 1.585 177.111 175.510 0.027 0.000 1.019 129 N CA 0.940 54.019 53.050 0.047 0.000 0.856 129 N CB -0.419 38.101 38.487 0.056 0.000 0.993 129 N HN 0.313 nan 8.380 nan 0.000 0.426 130 I N 0.955 121.530 120.570 0.009 0.000 2.233 130 I HA -0.082 4.085 4.170 -0.005 0.000 0.243 130 I C 2.299 178.408 176.117 -0.012 0.000 1.093 130 I CA 0.591 61.887 61.300 -0.007 0.000 1.380 130 I CB -1.594 36.394 38.000 -0.020 0.000 1.067 130 I HN -0.016 nan 8.210 nan 0.000 0.413 131 A N 0.835 123.650 122.820 -0.010 0.000 1.902 131 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 131 A C 2.553 180.132 177.584 -0.009 0.000 1.181 131 A CA 1.679 53.710 52.037 -0.010 0.000 0.623 131 A CB -0.907 18.088 19.000 -0.008 0.000 0.818 131 A HN 0.242 nan 8.150 nan 0.000 0.443 132 V N -0.213 119.698 119.914 -0.004 0.000 2.358 132 V HA -0.202 3.915 4.120 -0.005 0.000 0.246 132 V C 3.041 179.127 176.094 -0.013 0.000 1.047 132 V CA 1.787 64.082 62.300 -0.008 0.000 1.035 132 V CB -1.188 30.634 31.823 -0.001 0.000 0.658 132 V HN 0.605 nan 8.190 nan 0.000 0.452 133 A N -0.479 122.336 122.820 -0.008 0.000 1.902 133 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 133 A C 2.251 179.819 177.584 -0.025 0.000 1.181 133 A CA 2.214 54.240 52.037 -0.017 0.000 0.623 133 A CB -0.494 18.496 19.000 -0.017 0.000 0.818 133 A HN 0.487 nan 8.150 nan 0.000 0.443 134 M N -1.324 118.262 119.600 -0.023 0.000 2.159 134 M HA -0.120 4.357 4.480 -0.005 0.000 0.263 134 M C 2.132 178.419 176.300 -0.020 0.000 1.063 134 M CA 1.187 56.473 55.300 -0.025 0.000 1.110 134 M CB -0.191 32.395 32.600 -0.024 0.000 1.374 134 M HN 0.214 nan 8.290 nan 0.000 0.411 135 R N -0.574 119.915 120.500 -0.018 0.000 2.210 135 R HA 0.119 4.456 4.340 -0.005 0.000 0.203 135 R C 1.834 178.123 176.300 -0.019 0.000 1.010 135 R CA 0.678 56.769 56.100 -0.016 0.000 1.008 135 R CB -0.509 29.783 30.300 -0.012 0.000 0.923 135 R HN 0.460 nan 8.270 nan 0.000 0.469 136 M N 0.031 119.617 119.600 -0.023 0.000 2.236 136 M HA -0.085 4.392 4.480 -0.005 0.000 0.266 136 M C 0.063 176.347 176.300 -0.027 0.000 1.070 136 M CA 1.404 56.688 55.300 -0.027 0.000 1.137 136 M CB 0.469 33.049 32.600 -0.034 0.000 1.378 136 M HN -0.186 nan 8.290 nan 0.000 0.426 137 Q N -0.082 119.701 119.800 -0.028 0.000 3.021 137 Q HA 0.305 4.642 4.340 -0.005 0.000 0.234 137 Q C -2.420 173.564 176.000 -0.027 0.000 0.930 137 Q CA -1.816 53.970 55.803 -0.028 0.000 0.714 137 Q CB 1.053 29.770 28.738 -0.033 0.000 1.325 137 Q HN 0.036 nan 8.270 nan 0.000 0.473 138 P HA -0.067 nan 4.420 nan 0.000 0.228 138 P C 0.595 177.881 177.300 -0.022 0.000 1.151 138 P CA 1.188 64.275 63.100 -0.021 0.000 0.770 138 P CB 0.306 31.996 31.700 -0.016 0.000 0.786 139 A N 0.274 123.080 122.820 -0.024 0.000 2.121 139 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 139 A C 1.959 179.525 177.584 -0.030 0.000 1.154 139 A CA 0.955 52.977 52.037 -0.024 0.000 0.679 139 A CB -1.473 17.513 19.000 -0.024 0.000 0.795 139 A HN 0.388 nan 8.150 nan 0.000 0.458 140 I N -3.312 117.237 120.570 -0.035 0.000 2.830 140 I HA -0.118 4.049 4.170 -0.005 0.000 0.263 140 I C 1.843 177.937 176.117 -0.038 0.000 1.230 140 I CA 0.768 62.042 61.300 -0.043 0.000 1.480 140 I CB -0.364 37.604 38.000 -0.053 0.000 1.095 140 I HN 0.187 nan 8.210 nan 0.000 0.455 141 L N 1.762 122.965 121.223 -0.032 0.000 1.989 141 L HA -0.094 4.243 4.340 -0.005 0.000 0.211 141 L C 0.136 176.989 176.870 -0.028 0.000 1.071 141 L CA 1.793 56.615 54.840 -0.030 0.000 0.749 141 L CB -2.338 39.706 42.059 -0.025 0.000 0.890 141 L HN 0.298 nan 8.230 nan 0.000 0.431 142 P HA -0.130 nan 4.420 nan 0.000 0.226 142 P C 1.072 178.358 177.300 -0.022 0.000 1.153 142 P CA 1.115 64.203 63.100 -0.020 0.000 0.777 142 P CB -0.057 31.634 31.700 -0.017 0.000 0.794 143 K N -0.246 120.138 120.400 -0.028 0.000 2.366 143 K HA 0.109 4.426 4.320 -0.005 0.000 0.198 143 K C 1.065 177.646 176.600 -0.032 0.000 1.044 143 K CA 0.187 56.456 56.287 -0.031 0.000 0.973 143 K CB -0.098 32.379 32.500 -0.039 0.000 0.767 143 K HN 0.323 nan 8.250 nan 0.000 0.475 144 I N 1.933 122.483 120.570 -0.033 0.000 2.379 144 I HA 0.088 4.255 4.170 -0.005 0.000 0.290 144 I C 1.800 177.904 176.117 -0.023 0.000 1.063 144 I CA -0.143 61.138 61.300 -0.032 0.000 1.351 144 I CB 1.021 38.998 38.000 -0.040 0.000 1.410 144 I HN 0.010 nan 8.210 nan 0.000 0.505 145 R N 5.018 125.510 120.500 -0.014 0.000 2.073 145 R HA -0.002 4.335 4.340 -0.005 0.000 0.234 145 R C 0.460 176.758 176.300 -0.003 0.000 1.134 145 R CA 1.460 57.557 56.100 -0.004 0.000 0.952 145 R CB 0.356 30.659 30.300 0.005 0.000 0.850 145 R HN 0.767 nan 8.270 nan 0.000 0.433 146 E N -1.115 119.083 120.200 -0.004 0.000 2.401 146 E HA 0.321 4.668 4.350 -0.005 0.000 0.280 146 E C -1.683 174.904 176.600 -0.022 0.000 1.039 146 E CA -0.663 55.732 56.400 -0.007 0.000 0.814 146 E CB 1.514 31.230 29.700 0.027 0.000 1.275 146 E HN 0.125 nan 8.360 nan 0.000 0.448 147 I N 2.557 123.096 120.570 -0.051 0.000 2.418 147 I HA 0.349 4.516 4.170 -0.005 0.000 0.287 147 I C -0.854 175.215 176.117 -0.079 0.000 1.008 147 I CA -0.993 60.266 61.300 -0.069 0.000 1.104 147 I CB 1.841 39.770 38.000 -0.118 0.000 1.264 147 I HN 0.181 nan 8.210 nan 0.000 0.438 148 V N 7.197 127.084 119.914 -0.045 0.000 2.313 148 V HA 0.382 4.499 4.120 -0.005 0.000 0.278 148 V C -0.213 175.855 176.094 -0.042 0.000 1.017 148 V CA -0.582 61.680 62.300 -0.063 0.000 0.823 148 V CB 1.166 32.990 31.823 0.001 0.000 1.010 148 V HN 0.515 nan 8.190 nan 0.000 0.443 149 L N 2.485 123.670 121.223 -0.063 0.000 2.342 149 L HA 0.796 5.133 4.340 -0.005 0.000 0.271 149 L C -0.435 176.438 176.870 0.006 0.000 1.008 149 L CA -0.631 54.196 54.840 -0.021 0.000 0.818 149 L CB 1.685 43.724 42.059 -0.034 0.000 1.296 149 L HN 0.487 nan 8.230 nan 0.000 0.427 150 M N 2.742 122.363 119.600 0.035 0.000 2.080 150 M HA 0.750 5.227 4.480 -0.005 0.000 0.350 150 M C -0.236 176.094 176.300 0.050 0.000 1.173 150 M CA 0.136 55.467 55.300 0.051 0.000 1.052 150 M CB 0.063 32.711 32.600 0.080 0.000 1.577 150 M HN 1.056 nan 8.290 nan 0.000 0.455 151 G N 2.326 111.155 108.800 0.047 0.000 2.377 151 G HA2 0.513 4.470 3.960 -0.005 0.000 0.297 151 G HA3 0.513 4.470 3.960 -0.005 0.000 0.297 151 G C -0.642 174.279 174.900 0.036 0.000 1.547 151 G CA 0.271 45.397 45.100 0.043 0.000 0.833 151 G HN 1.200 nan 8.290 nan 0.000 0.583 152 G N -0.966 107.829 108.800 -0.009 0.000 2.828 152 G HA2 0.529 4.486 3.960 -0.005 0.000 0.463 152 G HA3 0.529 4.486 3.960 -0.005 0.000 0.463 152 G C 0.037 174.904 174.900 -0.055 0.000 1.394 152 G CA 0.764 45.837 45.100 -0.046 0.000 0.862 152 G HN 2.765 nan 8.290 nan 0.000 0.540 153 A N -1.376 121.403 122.820 -0.068 0.000 2.532 153 A HA 0.755 5.072 4.320 -0.005 0.000 0.296 153 A C -0.104 177.448 177.584 -0.053 0.000 1.058 153 A CA 0.507 52.482 52.037 -0.102 0.000 0.729 153 A CB 0.573 19.487 19.000 -0.142 0.000 1.285 153 A HN 2.265 nan 8.150 nan 0.000 0.396 154 Y N 1.121 121.391 120.300 -0.049 0.000 2.519 154 Y HA 0.454 5.000 4.550 -0.007 0.000 0.287 154 Y C 1.110 176.987 175.900 -0.038 0.000 1.128 154 Y CA 0.708 58.780 58.100 -0.047 0.000 1.282 154 Y CB -0.277 38.163 38.460 -0.034 0.000 1.027 154 Y HN 0.666 nan 8.280 nan 0.000 0.551 155 G N 0.412 109.067 108.800 -0.241 0.000 3.441 155 G HA2 0.270 4.228 3.960 -0.005 0.000 0.195 155 G HA3 0.270 4.228 3.960 -0.005 0.000 0.195 155 G C -0.594 174.235 174.900 -0.119 0.000 1.633 155 G CA -0.263 44.747 45.100 -0.149 0.000 0.895 155 G HN 0.149 nan 8.290 nan 0.000 0.654 156 T N 0.798 115.273 114.554 -0.130 0.000 2.869 156 T HA 0.513 4.860 4.350 -0.005 0.000 0.295 156 T C 0.821 175.443 174.700 -0.129 0.000 0.987 156 T CA 0.208 62.245 62.100 -0.105 0.000 1.109 156 T CB 1.216 70.031 68.868 -0.088 0.000 0.932 156 T HN 0.595 nan 8.240 nan 0.000 0.518 157 G N 1.851 110.581 108.800 -0.116 0.000 2.516 157 G HA2 0.276 4.233 3.960 -0.005 0.000 0.276 157 G HA3 0.276 4.233 3.960 -0.005 0.000 0.276 157 G C 0.766 175.558 174.900 -0.180 0.000 1.390 157 G CA -0.489 44.531 45.100 -0.133 0.000 1.050 157 G HN 0.721 nan 8.290 nan 0.000 0.519 158 N N -2.026 116.549 118.700 -0.208 0.000 2.820 158 N HA 0.065 4.802 4.740 -0.005 0.000 0.236 158 N C 1.625 177.118 175.510 -0.030 0.000 1.023 158 N CA 0.239 53.043 53.050 -0.410 0.000 1.062 158 N CB -0.398 37.528 38.487 -0.935 0.000 1.582 158 N HN 0.347 nan 8.380 nan 0.000 0.485 159 F N 2.062 121.983 119.950 -0.048 0.000 2.171 159 F HA 0.038 4.560 4.527 -0.008 0.000 0.300 159 F C 0.986 176.701 175.800 -0.142 0.000 1.090 159 F CA 1.579 59.604 58.000 0.041 0.000 1.293 159 F CB -0.042 39.022 39.000 0.107 0.000 1.013 159 F HN 0.327 nan 8.300 nan 0.000 0.486 160 T N -4.307 110.179 114.554 -0.113 0.000 2.887 160 T HA 0.375 4.722 4.350 -0.005 0.000 0.292 160 T C -2.074 172.555 174.700 -0.118 0.000 1.087 160 T CA -1.848 60.141 62.100 -0.186 0.000 1.009 160 T CB 1.465 70.129 68.868 -0.339 0.000 1.203 160 T HN -0.342 nan 8.240 nan 0.000 0.518 161 P HA 0.037 nan 4.420 nan 0.000 0.219 161 P C 1.278 178.536 177.300 -0.071 0.000 1.146 161 P CA 0.820 63.880 63.100 -0.067 0.000 0.808 161 P CB 0.059 31.731 31.700 -0.046 0.000 0.779 162 S N -1.773 113.880 115.700 -0.079 0.000 2.483 162 S HA 0.344 4.811 4.470 -0.005 0.000 0.221 162 S C 0.919 175.472 174.600 -0.079 0.000 1.030 162 S CA 0.165 58.328 58.200 -0.061 0.000 0.925 162 S CB 0.102 63.286 63.200 -0.027 0.000 0.795 162 S HN 0.114 nan 8.310 nan 0.000 0.511 163 A N 1.270 124.020 122.820 -0.118 0.000 2.414 163 A HA 0.650 4.967 4.320 -0.005 0.000 0.306 163 A C -0.591 176.944 177.584 -0.082 0.000 1.054 163 A CA -0.573 51.401 52.037 -0.104 0.000 0.724 163 A CB 1.252 20.193 19.000 -0.098 0.000 1.267 163 A HN 0.090 nan 8.150 nan 0.000 0.418 164 E N 1.738 121.909 120.200 -0.048 0.000 2.277 164 E HA 0.225 4.572 4.350 -0.005 0.000 0.274 164 E C 0.225 176.862 176.600 0.062 0.000 1.022 164 E CA -0.541 55.851 56.400 -0.014 0.000 0.853 164 E CB 0.817 30.486 29.700 -0.051 0.000 1.086 164 E HN 0.581 nan 8.360 nan 0.000 0.397 165 F N 5.599 125.550 119.950 0.001 0.000 2.065 165 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 165 F C 1.491 177.268 175.800 -0.039 0.000 1.112 165 F CA 2.115 60.111 58.000 -0.008 0.000 1.212 165 F CB -0.192 38.833 39.000 0.041 0.000 0.975 165 F HN 0.499 nan 8.300 nan 0.000 0.476 166 N N 0.847 119.487 118.700 -0.100 0.000 2.094 166 N HA -0.208 4.529 4.740 -0.005 0.000 0.191 166 N C 1.936 177.296 175.510 -0.250 0.000 1.023 166 N CA 1.924 54.853 53.050 -0.202 0.000 0.857 166 N CB -0.484 37.999 38.487 -0.006 0.000 1.013 166 N HN 0.305 nan 8.380 nan 0.000 0.426 167 I N -0.128 120.349 120.570 -0.154 0.000 2.233 167 I HA -0.150 4.017 4.170 -0.005 0.000 0.243 167 I C 2.046 178.034 176.117 -0.216 0.000 1.093 167 I CA 0.599 61.809 61.300 -0.149 0.000 1.380 167 I CB -1.278 36.654 38.000 -0.114 0.000 1.067 167 I HN -0.017 nan 8.210 nan 0.000 0.413 168 F N 2.365 122.091 119.950 -0.373 0.000 2.161 168 F HA -0.192 4.326 4.527 -0.015 0.000 0.300 168 F C 2.470 177.969 175.800 -0.502 0.000 1.089 168 F CA 1.327 59.075 58.000 -0.420 0.000 1.282 168 F CB -0.328 38.489 39.000 -0.305 0.000 1.010 168 F HN 0.053 nan 8.300 nan 0.000 0.485 169 A N -1.463 120.959 122.820 -0.663 0.000 2.067 169 A HA -0.101 4.216 4.320 -0.005 0.000 0.219 169 A C 0.557 177.867 177.584 -0.456 0.000 1.158 169 A CA 1.690 53.309 52.037 -0.696 0.000 0.661 169 A CB -0.351 18.097 19.000 -0.919 0.000 0.801 169 A HN 0.368 nan 8.150 nan 0.000 0.452 170 D N -2.727 117.441 120.400 -0.386 0.000 2.752 170 D HA 0.247 4.884 4.640 -0.005 0.000 0.242 170 D C -2.535 173.617 176.300 -0.247 0.000 1.295 170 D CA -1.153 52.687 54.000 -0.267 0.000 0.846 170 D CB 0.881 41.576 40.800 -0.176 0.000 1.454 170 D HN -0.048 nan 8.370 nan 0.000 0.535 171 P HA -0.049 nan 4.420 nan 0.000 0.219 171 P C 0.954 178.163 177.300 -0.152 0.000 1.150 171 P CA 0.938 63.845 63.100 -0.323 0.000 0.814 171 P CB 0.707 32.014 31.700 -0.654 0.000 0.787 172 E N -0.137 120.004 120.200 -0.097 0.000 2.072 172 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 172 E C 2.159 178.746 176.600 -0.023 0.000 0.985 172 E CA 1.374 57.757 56.400 -0.028 0.000 0.801 172 E CB -1.208 28.491 29.700 -0.001 0.000 0.750 172 E HN 0.108 nan 8.360 nan 0.000 0.452 173 A N 1.123 123.919 122.820 -0.040 0.000 1.908 173 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 173 A C 2.378 179.967 177.584 0.009 0.000 1.181 173 A CA 1.956 53.980 52.037 -0.022 0.000 0.627 173 A CB -0.916 18.061 19.000 -0.039 0.000 0.818 173 A HN 0.289 nan 8.150 nan 0.000 0.445 174 A N -0.064 122.761 122.820 0.008 0.000 1.902 174 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 174 A C 2.163 179.849 177.584 0.171 0.000 1.181 174 A CA 2.191 54.292 52.037 0.107 0.000 0.623 174 A CB -0.461 18.559 19.000 0.033 0.000 0.818 174 A HN 0.509 nan 8.150 nan 0.000 0.443 175 R N 0.064 120.601 120.500 0.062 0.000 2.091 175 R HA -0.100 4.237 4.340 -0.005 0.000 0.238 175 R C 1.737 178.088 176.300 0.086 0.000 1.136 175 R CA 2.194 58.333 56.100 0.065 0.000 0.959 175 R CB -1.234 29.080 30.300 0.023 0.000 0.856 175 R HN 0.244 nan 8.270 nan 0.000 0.437 176 V N -0.209 119.739 119.914 0.056 0.000 2.255 176 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 176 V C 2.365 178.478 176.094 0.032 0.000 1.051 176 V CA 1.940 64.261 62.300 0.036 0.000 1.018 176 V CB -0.464 31.368 31.823 0.014 0.000 0.641 176 V HN 0.234 nan 8.190 nan 0.000 0.445 177 V N -0.957 118.975 119.914 0.030 0.000 2.295 177 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 177 V C 2.126 178.157 176.094 -0.105 0.000 1.049 177 V CA 2.199 64.465 62.300 -0.057 0.000 1.024 177 V CB -0.751 31.010 31.823 -0.103 0.000 0.648 177 V HN 0.478 nan 8.190 nan 0.000 0.447 178 F N 0.868 120.791 119.950 -0.044 0.000 2.604 178 F HA -0.055 4.472 4.527 0.000 0.000 0.298 178 F C 2.203 177.982 175.800 -0.035 0.000 1.131 178 F CA 1.340 59.308 58.000 -0.053 0.000 1.457 178 F CB -0.360 38.590 39.000 -0.082 0.000 1.095 178 F HN 0.298 nan 8.300 nan 0.000 0.574 179 T N -4.184 110.441 114.554 0.119 0.000 3.134 179 T HA 0.059 4.406 4.350 -0.005 0.000 0.260 179 T C 1.728 176.451 174.700 0.038 0.000 1.027 179 T CA 0.429 62.578 62.100 0.082 0.000 0.913 179 T CB -0.363 68.551 68.868 0.077 0.000 1.046 179 T HN 0.169 nan 8.240 nan 0.000 0.553 180 S N 0.890 116.592 115.700 0.003 0.000 2.436 180 S HA 0.317 4.784 4.470 -0.005 0.000 0.228 180 S C 2.226 176.818 174.600 -0.013 0.000 1.014 180 S CA 0.690 58.880 58.200 -0.016 0.000 0.950 180 S CB -0.876 62.295 63.200 -0.048 0.000 0.784 180 S HN 1.268 nan 8.310 nan 0.000 0.504 181 G N 0.379 109.174 108.800 -0.009 0.000 2.179 181 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.260 181 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.260 181 G C 0.135 175.023 174.900 -0.020 0.000 0.977 181 G CA 0.157 45.255 45.100 -0.003 0.000 0.641 181 G HN 0.713 nan 8.290 nan 0.000 0.533 182 V N 2.039 121.927 119.914 -0.043 0.000 2.775 182 V HA 0.393 4.510 4.120 -0.005 0.000 0.299 182 V C -1.358 174.699 176.094 -0.061 0.000 1.062 182 V CA -1.105 61.164 62.300 -0.051 0.000 1.063 182 V CB 1.120 32.904 31.823 -0.065 0.000 0.994 182 V HN 0.139 nan 8.190 nan 0.000 0.483 183 P HA 0.203 nan 4.420 nan 0.000 0.262 183 P C -0.872 176.383 177.300 -0.075 0.000 1.199 183 P CA 0.337 63.413 63.100 -0.041 0.000 0.763 183 P CB 0.207 31.897 31.700 -0.015 0.000 0.790 184 L N 3.502 124.665 121.223 -0.101 0.000 2.346 184 L HA 0.563 4.900 4.340 -0.005 0.000 0.276 184 L C -0.367 176.425 176.870 -0.129 0.000 1.006 184 L CA -1.123 53.618 54.840 -0.165 0.000 0.817 184 L CB 2.172 44.057 42.059 -0.289 0.000 1.272 184 L HN 0.037 nan 8.230 nan 0.000 0.421 185 V N 3.580 123.399 119.914 -0.158 0.000 2.495 185 V HA 0.443 4.560 4.120 -0.005 0.000 0.298 185 V C -0.211 175.782 176.094 -0.168 0.000 1.031 185 V CA -0.410 61.767 62.300 -0.205 0.000 0.871 185 V CB 1.975 33.562 31.823 -0.395 0.000 0.988 185 V HN 0.764 nan 8.190 nan 0.000 0.432 186 M N 5.979 125.519 119.600 -0.100 0.000 2.078 186 M HA 0.503 4.980 4.480 -0.005 0.000 0.320 186 M C -0.954 175.332 176.300 -0.023 0.000 0.969 186 M CA -0.559 54.738 55.300 -0.005 0.000 0.929 186 M CB 1.117 33.795 32.600 0.130 0.000 1.504 186 M HN 0.493 nan 8.290 nan 0.000 0.419 187 M N 4.378 123.959 119.600 -0.031 0.000 2.497 187 M HA 0.300 4.777 4.480 -0.005 0.000 0.336 187 M C 0.401 176.717 176.300 0.026 0.000 1.378 187 M CA -0.052 55.241 55.300 -0.011 0.000 1.375 187 M CB -0.521 32.071 32.600 -0.014 0.000 1.337 187 M HN 0.752 nan 8.290 nan 0.000 0.461 188 G N 1.844 110.664 108.800 0.034 0.000 2.522 188 G HA2 0.534 4.491 3.960 -0.005 0.000 0.304 188 G HA3 0.534 4.491 3.960 -0.005 0.000 0.304 188 G C 0.957 175.851 174.900 -0.011 0.000 1.210 188 G CA -0.758 44.351 45.100 0.014 0.000 0.960 188 G HN 0.717 nan 8.290 nan 0.000 0.497 189 L N -0.334 120.856 121.223 -0.055 0.000 2.129 189 L HA -0.162 4.175 4.340 -0.005 0.000 0.212 189 L C 2.440 179.264 176.870 -0.076 0.000 1.087 189 L CA 1.673 56.481 54.840 -0.053 0.000 0.757 189 L CB -0.423 41.565 42.059 -0.118 0.000 0.896 189 L HN 0.577 nan 8.230 nan 0.000 0.434 190 D N 0.096 120.389 120.400 -0.178 0.000 2.149 190 D HA -0.233 4.404 4.640 -0.005 0.000 0.198 190 D C 2.106 178.352 176.300 -0.089 0.000 0.990 190 D CA 1.146 54.995 54.000 -0.251 0.000 0.839 190 D CB -0.054 40.358 40.800 -0.646 0.000 0.948 190 D HN 0.285 nan 8.370 nan 0.000 0.460 191 L N 0.346 121.552 121.223 -0.028 0.000 2.084 191 L HA -0.060 4.277 4.340 -0.005 0.000 0.202 191 L C 2.297 179.154 176.870 -0.021 0.000 1.074 191 L CA 1.426 56.265 54.840 -0.001 0.000 0.757 191 L CB -0.651 41.419 42.059 0.019 0.000 0.918 191 L HN 0.138 nan 8.230 nan 0.000 0.444 192 T N -3.053 111.508 114.554 0.012 0.000 2.881 192 T HA -0.123 4.224 4.350 -0.005 0.000 0.270 192 T C 1.660 176.351 174.700 -0.016 0.000 1.068 192 T CA 1.258 63.373 62.100 0.025 0.000 1.131 192 T CB -0.651 68.363 68.868 0.244 0.000 0.871 192 T HN 0.287 nan 8.240 nan 0.000 0.479 193 N N 1.884 120.606 118.700 0.038 0.000 2.364 193 N HA -0.040 4.697 4.740 -0.005 0.000 0.183 193 N C 1.865 177.376 175.510 0.003 0.000 1.022 193 N CA 0.830 53.895 53.050 0.025 0.000 0.883 193 N CB -0.334 38.172 38.487 0.032 0.000 0.965 193 N HN 0.671 nan 8.380 nan 0.000 0.438 194 Q N -0.658 119.136 119.800 -0.011 0.000 2.436 194 Q HA 0.003 4.340 4.340 -0.005 0.000 0.209 194 Q C 0.778 176.790 176.000 0.020 0.000 0.965 194 Q CA 0.977 56.786 55.803 0.010 0.000 0.910 194 Q CB -0.005 28.734 28.738 0.002 0.000 0.980 194 Q HN 0.389 nan 8.270 nan 0.000 0.491 195 T N -1.725 112.805 114.554 -0.040 0.000 3.330 195 T HA 0.246 4.593 4.350 -0.005 0.000 0.249 195 T C 0.492 175.338 174.700 0.243 0.000 0.980 195 T CA -0.582 61.525 62.100 0.011 0.000 0.920 195 T CB -0.796 67.906 68.868 -0.278 0.000 1.065 195 T HN 0.081 nan 8.240 nan 0.000 0.588 196 V N -0.403 119.632 119.914 0.201 0.000 2.509 196 V HA 0.199 4.316 4.120 -0.005 0.000 0.297 196 V C 0.820 177.083 176.094 0.282 0.000 1.014 196 V CA -1.545 60.870 62.300 0.192 0.000 1.127 196 V CB -0.780 31.121 31.823 0.129 0.000 0.925 196 V HN 0.640 nan 8.190 nan 0.000 0.480 197 C N 7.980 127.411 119.300 0.218 0.000 2.200 197 C HA 0.678 5.136 4.460 -0.005 0.000 0.328 197 C C 1.109 176.105 174.990 0.010 0.000 1.148 197 C CA 0.347 59.430 59.018 0.107 0.000 1.624 197 C CB -1.107 26.734 27.740 0.168 0.000 2.167 197 C HN 1.238 nan 8.230 nan 0.000 0.484 198 T N 4.221 118.747 114.554 -0.046 0.000 2.862 198 T HA 0.455 4.802 4.350 -0.005 0.000 0.276 198 T C -1.758 172.901 174.700 -0.068 0.000 0.974 198 T CA -1.303 60.770 62.100 -0.045 0.000 0.966 198 T CB 0.866 69.711 68.868 -0.038 0.000 1.072 198 T HN 0.333 nan 8.240 nan 0.000 0.538 199 P HA -0.111 nan 4.420 nan 0.000 0.216 199 P C 1.450 178.711 177.300 -0.065 0.000 1.150 199 P CA 1.181 64.249 63.100 -0.053 0.000 0.837 199 P CB -0.100 31.568 31.700 -0.053 0.000 0.786 200 D N -0.416 119.935 120.400 -0.080 0.000 2.144 200 D HA -0.116 4.521 4.640 -0.005 0.000 0.199 200 D C 1.726 177.936 176.300 -0.150 0.000 0.984 200 D CA 1.206 55.149 54.000 -0.095 0.000 0.834 200 D CB -1.013 39.737 40.800 -0.083 0.000 0.955 200 D HN 0.054 nan 8.370 nan 0.000 0.465 201 V N 1.434 121.216 119.914 -0.219 0.000 2.343 201 V HA -0.214 3.903 4.120 -0.005 0.000 0.247 201 V C 2.818 178.772 176.094 -0.234 0.000 1.051 201 V CA 1.177 63.249 62.300 -0.380 0.000 1.036 201 V CB -0.495 30.921 31.823 -0.678 0.000 0.654 201 V HN 0.174 nan 8.190 nan 0.000 0.451 202 I N 0.749 121.286 120.570 -0.055 0.000 2.163 202 I HA -0.259 3.908 4.170 -0.005 0.000 0.243 202 I C 2.717 178.828 176.117 -0.009 0.000 1.085 202 I CA 1.622 62.976 61.300 0.090 0.000 1.347 202 I CB -0.670 37.392 38.000 0.102 0.000 1.044 202 I HN 0.288 nan 8.210 nan 0.000 0.408 203 A N 0.777 123.570 122.820 -0.046 0.000 1.940 203 A HA -0.272 4.045 4.320 -0.005 0.000 0.219 203 A C 2.416 179.952 177.584 -0.080 0.000 1.176 203 A CA 1.948 53.954 52.037 -0.052 0.000 0.631 203 A CB -0.739 18.230 19.000 -0.051 0.000 0.814 203 A HN 0.404 nan 8.150 nan 0.000 0.446 204 R N -1.174 119.251 120.500 -0.124 0.000 2.096 204 R HA -0.171 4.166 4.340 -0.005 0.000 0.240 204 R C 1.868 178.072 176.300 -0.160 0.000 1.139 204 R CA 2.163 58.175 56.100 -0.146 0.000 0.952 204 R CB -0.262 29.919 30.300 -0.198 0.000 0.854 204 R HN 0.423 nan 8.270 nan 0.000 0.436 205 M N 0.346 119.813 119.600 -0.221 0.000 2.334 205 M HA -0.016 4.461 4.480 -0.005 0.000 0.266 205 M C 1.739 177.970 176.300 -0.116 0.000 1.082 205 M CA 1.352 56.497 55.300 -0.259 0.000 1.141 205 M CB -0.634 31.622 32.600 -0.572 0.000 1.380 205 M HN 0.200 nan 8.290 nan 0.000 0.440 206 E N 0.153 120.317 120.200 -0.060 0.000 2.110 206 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 206 E C 2.184 178.764 176.600 -0.033 0.000 0.988 206 E CA 0.951 57.337 56.400 -0.023 0.000 0.804 206 E CB -0.159 29.536 29.700 -0.009 0.000 0.745 206 E HN 0.416 nan 8.360 nan 0.000 0.458 207 R N 0.782 121.253 120.500 -0.048 0.000 2.073 207 R HA -0.142 4.195 4.340 -0.005 0.000 0.234 207 R C 2.295 178.572 176.300 -0.038 0.000 1.134 207 R CA 1.296 57.371 56.100 -0.041 0.000 0.952 207 R CB -0.216 30.055 30.300 -0.048 0.000 0.850 207 R HN 0.150 nan 8.270 nan 0.000 0.433 208 A N 0.127 122.915 122.820 -0.053 0.000 1.859 208 A HA 0.058 4.375 4.320 -0.005 0.000 0.217 208 A C 1.368 178.939 177.584 -0.021 0.000 1.198 208 A CA 1.899 53.911 52.037 -0.042 0.000 0.629 208 A CB -1.196 17.766 19.000 -0.063 0.000 0.830 208 A HN 0.720 nan 8.150 nan 0.000 0.446 209 G N -2.925 105.863 108.800 -0.020 0.000 2.568 209 G HA2 0.402 4.359 3.960 -0.005 0.000 0.222 209 G HA3 0.402 4.359 3.960 -0.005 0.000 0.222 209 G C 1.113 176.022 174.900 0.015 0.000 1.321 209 G CA 0.438 45.537 45.100 -0.003 0.000 0.893 209 G HN 2.652 nan 8.290 nan 0.000 0.569 210 G N -1.594 107.219 108.800 0.021 0.000 2.860 210 G HA2 0.202 4.159 3.960 -0.005 0.000 0.553 210 G HA3 0.202 4.159 3.960 -0.005 0.000 0.553 210 G C -0.907 174.009 174.900 0.028 0.000 1.439 210 G CA 0.554 45.677 45.100 0.039 0.000 0.879 210 G HN 1.192 nan 8.290 nan 0.000 0.545 211 P HA -0.074 nan 4.420 nan 0.000 0.216 211 P C 2.128 179.394 177.300 -0.056 0.000 1.150 211 P CA 3.044 66.139 63.100 -0.008 0.000 0.843 211 P CB -0.049 31.652 31.700 0.003 0.000 0.787 212 A N -0.725 122.044 122.820 -0.085 0.000 2.016 212 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 212 A C 2.392 179.984 177.584 0.014 0.000 1.162 212 A CA 1.613 53.566 52.037 -0.139 0.000 0.662 212 A CB -1.549 17.305 19.000 -0.243 0.000 0.812 212 A HN 0.281 nan 8.150 nan 0.000 0.450 213 G N -0.290 108.524 108.800 0.024 0.000 2.396 213 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.214 213 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.214 213 G C 1.382 176.328 174.900 0.078 0.000 1.166 213 G CA 0.842 45.962 45.100 0.035 0.000 0.793 213 G HN 0.605 nan 8.290 nan 0.000 0.533 214 E N -0.259 119.963 120.200 0.037 0.000 2.051 214 E HA -0.110 4.237 4.350 -0.005 0.000 0.192 214 E C 2.358 178.973 176.600 0.025 0.000 0.991 214 E CA 0.832 57.245 56.400 0.022 0.000 0.799 214 E CB -0.166 29.529 29.700 -0.009 0.000 0.748 214 E HN 0.327 nan 8.360 nan 0.000 0.449 215 L N 0.265 121.499 121.223 0.018 0.000 2.056 215 L HA -0.112 4.225 4.340 -0.005 0.000 0.207 215 L C 2.083 178.995 176.870 0.070 0.000 1.078 215 L CA 1.379 56.223 54.840 0.006 0.000 0.749 215 L CB -0.406 41.651 42.059 -0.005 0.000 0.901 215 L HN 0.076 nan 8.230 nan 0.000 0.433 216 F N -0.696 119.248 119.950 -0.010 0.000 2.091 216 F HA -0.313 4.211 4.527 -0.005 0.000 0.299 216 F C 2.783 178.599 175.800 0.026 0.000 1.103 216 F CA 2.005 60.019 58.000 0.023 0.000 1.228 216 F CB -0.422 38.588 39.000 0.015 0.000 0.984 216 F HN 0.229 nan 8.300 nan 0.000 0.477 217 S N -0.147 115.699 115.700 0.244 0.000 2.345 217 S HA -0.196 4.271 4.470 -0.005 0.000 0.220 217 S C 1.839 176.465 174.600 0.042 0.000 1.031 217 S CA 1.640 59.924 58.200 0.139 0.000 0.996 217 S CB -0.611 62.655 63.200 0.110 0.000 0.882 217 S HN 0.447 nan 8.310 nan 0.000 0.445 218 D N 1.360 121.771 120.400 0.019 0.000 2.133 218 D HA -0.095 4.542 4.640 -0.005 0.000 0.195 218 D C 1.927 178.246 176.300 0.032 0.000 0.997 218 D CA 1.288 55.285 54.000 -0.005 0.000 0.840 218 D CB -0.389 40.367 40.800 -0.074 0.000 0.947 218 D HN 0.451 nan 8.370 nan 0.000 0.452 219 I N 0.220 120.804 120.570 0.023 0.000 2.193 219 I HA -0.197 3.970 4.170 -0.005 0.000 0.240 219 I C 2.109 178.313 176.117 0.145 0.000 1.084 219 I CA 0.793 62.163 61.300 0.116 0.000 1.365 219 I CB -0.149 37.877 38.000 0.045 0.000 1.064 219 I HN -0.010 nan 8.210 nan 0.000 0.410 220 M N -0.015 119.539 119.600 -0.077 0.000 2.419 220 M HA -0.052 4.425 4.480 -0.005 0.000 0.264 220 M C 1.753 178.031 176.300 -0.036 0.000 1.082 220 M CA 0.989 56.217 55.300 -0.121 0.000 1.119 220 M CB -1.454 30.924 32.600 -0.370 0.000 1.398 220 M HN 0.238 nan 8.290 nan 0.000 0.453 221 N N 0.231 118.937 118.700 0.010 0.000 2.223 221 N HA -0.138 4.599 4.740 -0.005 0.000 0.185 221 N C 1.593 177.123 175.510 0.034 0.000 1.016 221 N CA 1.049 54.110 53.050 0.019 0.000 0.863 221 N CB -0.246 38.261 38.487 0.033 0.000 0.983 221 N HN 0.291 nan 8.380 nan 0.000 0.429 222 F N 1.947 121.866 119.950 -0.052 0.000 2.146 222 F HA -0.132 4.392 4.527 -0.006 0.000 0.298 222 F C 2.478 178.182 175.800 -0.160 0.000 1.096 222 F CA 1.569 59.525 58.000 -0.074 0.000 1.275 222 F CB -0.621 38.374 39.000 -0.009 0.000 1.008 222 F HN 0.022 nan 8.300 nan 0.000 0.480 223 T N -1.545 112.904 114.554 -0.176 0.000 3.160 223 T HA -0.045 4.302 4.350 -0.005 0.000 0.257 223 T C 1.818 176.405 174.700 -0.189 0.000 1.147 223 T CA 0.561 62.495 62.100 -0.277 0.000 1.064 223 T CB -0.535 68.201 68.868 -0.221 0.000 0.949 223 T HN 0.168 nan 8.240 nan 0.000 0.526 224 L N 1.615 122.747 121.223 -0.151 0.000 1.961 224 L HA 0.087 4.424 4.340 -0.005 0.000 0.210 224 L C 2.704 179.520 176.870 -0.089 0.000 1.072 224 L CA 1.818 56.601 54.840 -0.095 0.000 0.749 224 L CB -0.834 41.170 42.059 -0.091 0.000 0.889 224 L HN 0.245 nan 8.230 nan 0.000 0.432 225 K N -1.272 119.032 120.400 -0.160 0.000 2.032 225 K HA -0.215 4.102 4.320 -0.005 0.000 0.209 225 K C 2.051 178.578 176.600 -0.122 0.000 1.048 225 K CA 2.149 58.361 56.287 -0.125 0.000 0.927 225 K CB -0.233 32.147 32.500 -0.199 0.000 0.712 225 K HN 0.612 nan 8.250 nan 0.000 0.441 226 T N -0.834 113.555 114.554 -0.275 0.000 2.708 226 T HA -0.147 4.200 4.350 -0.005 0.000 0.266 226 T C 1.929 176.514 174.700 -0.193 0.000 1.037 226 T CA 0.956 62.892 62.100 -0.274 0.000 1.146 226 T CB -0.275 68.371 68.868 -0.369 0.000 0.865 226 T HN 0.202 nan 8.240 nan 0.000 0.435 227 Q N -0.110 119.623 119.800 -0.112 0.000 2.167 227 Q HA 0.023 4.360 4.340 -0.005 0.000 0.202 227 Q C 2.035 178.052 176.000 0.029 0.000 0.970 227 Q CA 1.090 56.895 55.803 0.003 0.000 0.855 227 Q CB -0.524 28.260 28.738 0.077 0.000 0.911 227 Q HN 0.684 nan 8.270 nan 0.000 0.438 228 F N 1.976 121.874 119.950 -0.086 0.000 2.113 228 F HA -0.144 4.381 4.527 -0.004 0.000 0.297 228 F C 1.987 177.725 175.800 -0.104 0.000 1.103 228 F CA 1.494 59.451 58.000 -0.072 0.000 1.248 228 F CB 0.051 39.006 39.000 -0.074 0.000 0.999 228 F HN 0.028 nan 8.300 nan 0.000 0.475 229 E N -0.174 119.892 120.200 -0.224 0.000 2.152 229 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 229 E C 1.938 178.304 176.600 -0.391 0.000 0.983 229 E CA 1.115 57.322 56.400 -0.323 0.000 0.818 229 E CB -0.157 29.456 29.700 -0.145 0.000 0.758 229 E HN 0.510 nan 8.360 nan 0.000 0.467 230 N N -0.612 117.823 118.700 -0.442 0.000 2.305 230 N HA -0.046 4.691 4.740 -0.005 0.000 0.179 230 N C 0.805 175.883 175.510 -0.721 0.000 1.019 230 N CA 0.957 53.597 53.050 -0.683 0.000 0.869 230 N CB 0.262 38.156 38.487 -0.989 0.000 1.000 230 N HN 0.243 nan 8.380 nan 0.000 0.431 231 Y N -0.891 119.307 120.300 -0.170 0.000 2.527 231 Y HA 0.323 4.870 4.550 -0.006 0.000 0.247 231 Y C 1.329 177.134 175.900 -0.160 0.000 1.138 231 Y CA -0.172 57.846 58.100 -0.137 0.000 1.228 231 Y CB 1.044 39.463 38.460 -0.068 0.000 1.252 231 Y HN 0.012 nan 8.280 nan 0.000 0.531 232 G N 1.373 110.055 108.800 -0.196 0.000 2.153 232 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.252 232 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.252 232 G C -0.102 174.806 174.900 0.014 0.000 0.994 232 G CA -0.066 44.876 45.100 -0.264 0.000 0.698 232 G HN 0.258 nan 8.290 nan 0.000 0.521 233 L N -0.166 121.123 121.223 0.109 0.000 2.397 233 L HA 0.536 4.873 4.340 -0.005 0.000 0.271 233 L C 1.878 178.903 176.870 0.258 0.000 1.148 233 L CA 0.051 54.994 54.840 0.173 0.000 0.825 233 L CB 1.124 43.276 42.059 0.154 0.000 1.117 233 L HN 0.189 nan 8.230 nan 0.000 0.456 234 A N 2.479 125.406 122.820 0.178 0.000 2.167 234 A HA 0.326 4.643 4.320 -0.005 0.000 0.214 234 A C 0.900 178.524 177.584 0.066 0.000 1.151 234 A CA 1.046 53.155 52.037 0.119 0.000 0.735 234 A CB -0.327 18.722 19.000 0.081 0.000 0.802 234 A HN 0.821 nan 8.150 nan 0.000 0.467 235 G N -2.448 106.403 108.800 0.084 0.000 2.684 235 G HA2 0.474 4.431 3.960 -0.005 0.000 0.290 235 G HA3 0.474 4.431 3.960 -0.005 0.000 0.290 235 G C -0.167 174.773 174.900 0.067 0.000 1.425 235 G CA -0.113 45.021 45.100 0.057 0.000 0.822 235 G HN 0.656 nan 8.290 nan 0.000 0.482 236 G N 1.162 109.986 108.800 0.039 0.000 2.346 236 G HA2 0.483 4.440 3.960 -0.005 0.000 0.275 236 G HA3 0.483 4.440 3.960 -0.005 0.000 0.275 236 G C -2.192 172.732 174.900 0.039 0.000 1.190 236 G CA -0.550 44.570 45.100 0.034 0.000 1.015 236 G HN 0.396 nan 8.290 nan 0.000 0.441 237 P HA 0.070 nan 4.420 nan 0.000 0.269 237 P C 0.395 177.586 177.300 -0.182 0.000 1.211 237 P CA -0.137 62.855 63.100 -0.180 0.000 0.781 237 P CB 0.801 32.167 31.700 -0.556 0.000 0.877 238 V N -0.341 119.536 119.914 -0.061 0.000 2.220 238 V HA 0.251 4.368 4.120 -0.005 0.000 0.265 238 V C 1.004 177.100 176.094 0.004 0.000 1.078 238 V CA -0.103 62.242 62.300 0.074 0.000 0.872 238 V CB -0.371 31.664 31.823 0.353 0.000 1.121 238 V HN 0.498 nan 8.190 nan 0.000 0.460 239 H N 1.649 120.790 119.070 0.118 0.000 2.307 239 H HA -0.052 4.502 4.556 -0.003 0.000 0.303 239 H C 1.311 176.680 175.328 0.068 0.000 1.073 239 H CA 2.248 58.334 56.048 0.063 0.000 1.338 239 H CB 0.119 29.928 29.762 0.078 0.000 1.389 239 H HN 0.582 nan 8.280 nan 0.000 0.503 240 D N 0.950 121.503 120.400 0.255 0.000 2.178 240 D HA -0.055 4.582 4.640 -0.005 0.000 0.201 240 D C 2.157 178.559 176.300 0.170 0.000 0.980 240 D CA 0.929 55.039 54.000 0.184 0.000 0.842 240 D CB -0.309 40.593 40.800 0.171 0.000 0.948 240 D HN 0.323 nan 8.370 nan 0.000 0.472 241 A N 0.622 123.566 122.820 0.208 0.000 2.121 241 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 241 A C 2.267 180.021 177.584 0.283 0.000 1.154 241 A CA 1.923 54.117 52.037 0.261 0.000 0.679 241 A CB -0.867 18.349 19.000 0.360 0.000 0.795 241 A HN 0.369 nan 8.150 nan 0.000 0.458 242 T N -3.185 111.448 114.554 0.132 0.000 2.881 242 T HA -0.197 4.150 4.350 -0.005 0.000 0.270 242 T C 1.794 176.593 174.700 0.165 0.000 1.068 242 T CA 1.561 63.678 62.100 0.028 0.000 1.131 242 T CB -1.187 67.598 68.868 -0.138 0.000 0.871 242 T HN 0.405 nan 8.240 nan 0.000 0.479 243 C N 1.202 120.590 119.300 0.146 0.000 2.429 243 C HA 0.071 4.528 4.460 -0.005 0.000 0.277 243 C C 2.710 177.827 174.990 0.210 0.000 1.262 243 C CA 0.026 59.137 59.018 0.155 0.000 1.733 243 C CB -1.220 26.582 27.740 0.104 0.000 2.010 243 C HN 0.526 nan 8.230 nan 0.000 0.483 244 I N 1.502 122.186 120.570 0.190 0.000 2.286 244 I HA -0.048 4.119 4.170 -0.005 0.000 0.245 244 I C 2.743 178.962 176.117 0.171 0.000 1.104 244 I CA 1.947 63.343 61.300 0.161 0.000 1.397 244 I CB -2.144 35.935 38.000 0.131 0.000 1.072 244 I HN 0.371 nan 8.210 nan 0.000 0.417 245 G N 0.172 109.118 108.800 0.243 0.000 2.476 245 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.218 245 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.218 245 G C 1.812 176.990 174.900 0.465 0.000 1.164 245 G CA 0.940 46.231 45.100 0.319 0.000 0.768 245 G HN 0.375 nan 8.290 nan 0.000 0.560 246 Y N 0.985 121.453 120.300 0.280 0.000 2.207 246 Y HA -0.060 4.488 4.550 -0.003 0.000 0.287 246 Y C 2.550 178.522 175.900 0.120 0.000 1.156 246 Y CA 1.490 59.699 58.100 0.182 0.000 1.182 246 Y CB -0.140 38.384 38.460 0.107 0.000 0.979 246 Y HN 0.134 nan 8.280 nan 0.000 0.521 247 L N -0.804 120.528 121.223 0.182 0.000 2.156 247 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 247 L C 2.244 179.119 176.870 0.009 0.000 1.095 247 L CA 0.906 55.790 54.840 0.073 0.000 0.770 247 L CB -0.352 41.783 42.059 0.126 0.000 0.914 247 L HN 0.247 nan 8.230 nan 0.000 0.439 248 I N -0.587 119.998 120.570 0.025 0.000 2.233 248 I HA -0.170 3.997 4.170 -0.005 0.000 0.243 248 I C 0.715 176.855 176.117 0.039 0.000 1.093 248 I CA 0.961 62.243 61.300 -0.031 0.000 1.380 248 I CB 0.074 37.939 38.000 -0.224 0.000 1.067 248 I HN 0.263 nan 8.210 nan 0.000 0.413 249 N N -0.114 118.646 118.700 0.100 0.000 2.747 249 N HA 0.142 4.879 4.740 -0.005 0.000 0.262 249 N C -2.221 173.137 175.510 -0.253 0.000 1.261 249 N CA -1.496 51.535 53.050 -0.032 0.000 0.809 249 N CB 1.325 39.849 38.487 0.061 0.000 1.450 249 N HN -0.208 nan 8.380 nan 0.000 0.560 250 P HA -0.008 nan 4.420 nan 0.000 0.226 250 P C 0.175 177.227 177.300 -0.414 0.000 1.153 250 P CA 0.800 63.525 63.100 -0.626 0.000 0.777 250 P CB 0.576 31.808 31.700 -0.780 0.000 0.794 251 D N 0.120 120.287 120.400 -0.389 0.000 2.310 251 D HA -0.050 4.587 4.640 -0.005 0.000 0.212 251 D C 2.224 178.218 176.300 -0.510 0.000 0.965 251 D CA 1.151 54.943 54.000 -0.348 0.000 0.879 251 D CB -0.928 39.706 40.800 -0.276 0.000 0.921 251 D HN 0.216 nan 8.370 nan 0.000 0.510 252 G N -0.038 108.191 108.800 -0.952 0.000 2.534 252 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.217 252 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.217 252 G C 0.715 175.250 174.900 -0.608 0.000 1.128 252 G CA 0.094 44.359 45.100 -1.392 0.000 0.784 252 G HN 0.225 nan 8.290 nan 0.000 0.542 253 I N 0.050 120.421 120.570 -0.331 0.000 2.406 253 I HA 0.274 4.441 4.170 -0.005 0.000 0.290 253 I C -0.167 175.952 176.117 0.004 0.000 0.999 253 I CA -0.826 60.455 61.300 -0.032 0.000 1.124 253 I CB 2.341 40.447 38.000 0.177 0.000 1.289 253 I HN -0.161 nan 8.210 nan 0.000 0.441 254 K N 5.659 126.066 120.400 0.012 0.000 2.276 254 K HA 0.425 4.742 4.320 -0.005 0.000 0.285 254 K C -0.280 176.348 176.600 0.048 0.000 1.062 254 K CA -0.248 56.052 56.287 0.022 0.000 0.918 254 K CB 0.837 33.343 32.500 0.010 0.000 1.055 254 K HN 0.755 nan 8.250 nan 0.000 0.477 255 T N 0.764 115.350 114.554 0.054 0.000 2.940 255 T HA 0.320 4.667 4.350 -0.005 0.000 0.288 255 T C -0.773 173.934 174.700 0.013 0.000 1.045 255 T CA -0.878 61.245 62.100 0.040 0.000 1.018 255 T CB 1.674 70.573 68.868 0.051 0.000 1.151 255 T HN 0.646 nan 8.240 nan 0.000 0.529 256 Q N 0.240 120.034 119.800 -0.009 0.000 2.285 256 Q HA 0.301 4.638 4.340 -0.005 0.000 0.269 256 Q C -1.181 174.805 176.000 -0.024 0.000 1.030 256 Q CA -0.492 55.294 55.803 -0.028 0.000 0.788 256 Q CB 1.979 30.675 28.738 -0.070 0.000 1.266 256 Q HN 0.770 nan 8.270 nan 0.000 0.438 257 E N 3.601 123.796 120.200 -0.009 0.000 2.376 257 E HA 0.207 4.554 4.350 -0.005 0.000 0.266 257 E C -0.616 175.986 176.600 0.004 0.000 1.009 257 E CA 0.650 57.053 56.400 0.005 0.000 0.902 257 E CB 0.778 30.487 29.700 0.015 0.000 0.972 257 E HN 0.469 nan 8.360 nan 0.000 0.439 258 M N 2.327 121.939 119.600 0.021 0.000 2.520 258 M HA 0.196 4.673 4.480 -0.005 0.000 0.283 258 M C -1.249 175.107 176.300 0.093 0.000 1.237 258 M CA -1.032 54.289 55.300 0.035 0.000 0.885 258 M CB 1.854 34.444 32.600 -0.017 0.000 1.727 258 M HN 0.479 nan 8.290 nan 0.000 0.468 259 Y N 2.111 122.415 120.300 0.008 0.000 2.436 259 Y HA 0.528 5.072 4.550 -0.009 0.000 0.343 259 Y C -1.295 174.621 175.900 0.026 0.000 1.008 259 Y CA -0.319 57.796 58.100 0.024 0.000 1.241 259 Y CB 0.564 39.032 38.460 0.013 0.000 1.153 259 Y HN 0.371 nan 8.280 nan 0.000 0.521 260 V N 6.971 126.560 119.914 -0.542 0.000 2.495 260 V HA 0.383 4.500 4.120 -0.005 0.000 0.298 260 V C -0.595 175.094 176.094 -0.675 0.000 1.031 260 V CA -1.025 60.997 62.300 -0.463 0.000 0.871 260 V CB 1.669 33.405 31.823 -0.144 0.000 0.988 260 V HN 0.777 nan 8.190 nan 0.000 0.432 261 E N 2.709 122.579 120.200 -0.551 0.000 2.248 261 E HA 0.615 4.962 4.350 -0.005 0.000 0.267 261 E C -1.662 174.747 176.600 -0.318 0.000 0.877 261 E CA -0.597 55.579 56.400 -0.374 0.000 0.759 261 E CB 2.386 31.955 29.700 -0.219 0.000 1.182 261 E HN 0.468 nan 8.360 nan 0.000 0.418 262 V N 3.828 123.579 119.914 -0.272 0.000 2.406 262 V HA 0.110 4.227 4.120 -0.005 0.000 0.272 262 V C -0.118 175.907 176.094 -0.116 0.000 1.043 262 V CA -0.543 61.605 62.300 -0.254 0.000 0.915 262 V CB 1.307 32.975 31.823 -0.258 0.000 0.988 262 V HN 0.665 nan 8.190 nan 0.000 0.466 263 D N 3.911 124.258 120.400 -0.087 0.000 2.316 263 D HA 0.191 4.828 4.640 -0.005 0.000 0.245 263 D C 0.617 176.946 176.300 0.049 0.000 1.171 263 D CA -0.167 53.831 54.000 -0.003 0.000 0.856 263 D CB 1.814 42.624 40.800 0.018 0.000 1.090 263 D HN 0.420 nan 8.370 nan 0.000 0.476 264 V N 1.393 121.369 119.914 0.103 0.000 3.376 264 V HA 0.319 4.436 4.120 -0.005 0.000 0.313 264 V C 0.441 176.716 176.094 0.301 0.000 1.393 264 V CA -0.781 61.653 62.300 0.224 0.000 1.125 264 V CB -0.500 31.405 31.823 0.137 0.000 1.037 264 V HN 0.302 nan 8.190 nan 0.000 0.440 265 N N 3.394 122.218 118.700 0.205 0.000 2.483 265 N HA 0.137 4.874 4.740 -0.005 0.000 0.264 265 N C 0.571 176.111 175.510 0.050 0.000 1.197 265 N CA 0.898 54.008 53.050 0.101 0.000 0.927 265 N CB 1.501 40.030 38.487 0.071 0.000 1.065 265 N HN 0.775 nan 8.380 nan 0.000 0.461 266 S N 1.024 116.609 115.700 -0.191 0.000 2.568 266 S HA 0.528 4.995 4.470 -0.005 0.000 0.282 266 S C 0.832 175.376 174.600 -0.092 0.000 1.338 266 S CA 0.227 58.221 58.200 -0.343 0.000 1.045 266 S CB 0.835 63.842 63.200 -0.321 0.000 0.873 266 S HN 0.870 nan 8.310 nan 0.000 0.516 267 G N 2.237 111.019 108.800 -0.030 0.000 2.298 267 G HA2 0.074 4.031 3.960 -0.005 0.000 0.309 267 G HA3 0.074 4.031 3.960 -0.005 0.000 0.309 267 G C -2.519 172.445 174.900 0.106 0.000 1.279 267 G CA -0.302 44.821 45.100 0.038 0.000 1.042 267 G HN 0.604 nan 8.290 nan 0.000 0.480 268 P HA 0.183 nan 4.420 nan 0.000 0.237 268 P C 0.939 178.288 177.300 0.082 0.000 1.178 268 P CA 1.302 64.447 63.100 0.074 0.000 0.766 268 P CB 0.006 31.730 31.700 0.041 0.000 0.876 269 C N -2.262 117.105 119.300 0.111 0.000 3.115 269 C HA 0.258 4.715 4.460 -0.005 0.000 0.277 269 C C 0.502 175.599 174.990 0.178 0.000 1.460 269 C CA -0.803 58.276 59.018 0.101 0.000 1.789 269 C CB -2.039 25.736 27.740 0.058 0.000 2.674 269 C HN 0.141 nan 8.230 nan 0.000 0.582 270 Y N 1.960 122.324 120.300 0.107 0.000 2.729 270 Y HA 0.373 4.928 4.550 0.009 0.000 0.331 270 Y C 1.340 177.373 175.900 0.221 0.000 1.208 270 Y CA 1.647 59.834 58.100 0.145 0.000 1.521 270 Y CB -0.003 38.573 38.460 0.194 0.000 1.233 270 Y HN 0.586 nan 8.280 nan 0.000 0.539 271 G N 4.531 113.246 108.800 -0.142 0.000 2.159 271 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.256 271 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.256 271 G C 0.463 175.313 174.900 -0.083 0.000 0.977 271 G CA 0.145 45.140 45.100 -0.174 0.000 0.652 271 G HN 0.831 nan 8.290 nan 0.000 0.531 272 R N 1.320 121.790 120.500 -0.051 0.000 2.491 272 R HA 0.454 4.791 4.340 -0.005 0.000 0.283 272 R C 0.887 177.095 176.300 -0.154 0.000 1.072 272 R CA 0.537 56.590 56.100 -0.079 0.000 1.048 272 R CB 0.270 30.546 30.300 -0.040 0.000 0.983 272 R HN 0.314 nan 8.270 nan 0.000 0.450 273 T N 1.399 115.838 114.554 -0.191 0.000 2.739 273 T HA 0.242 4.589 4.350 -0.005 0.000 0.298 273 T C 0.040 174.632 174.700 -0.179 0.000 0.929 273 T CA -0.880 61.048 62.100 -0.286 0.000 1.014 273 T CB 0.835 69.505 68.868 -0.329 0.000 0.914 273 T HN 0.226 nan 8.240 nan 0.000 0.509 274 V N 4.231 124.037 119.914 -0.180 0.000 2.372 274 V HA 0.210 4.327 4.120 -0.005 0.000 0.261 274 V C 0.443 176.466 176.094 -0.118 0.000 1.055 274 V CA -0.871 61.366 62.300 -0.104 0.000 0.930 274 V CB -0.400 31.379 31.823 -0.074 0.000 1.031 274 V HN 1.050 nan 8.190 nan 0.000 0.479 275 C N 3.918 123.186 119.300 -0.052 0.000 2.281 275 C HA 0.329 4.786 4.460 -0.005 0.000 0.325 275 C C 0.628 175.605 174.990 -0.022 0.000 1.282 275 C CA -0.834 58.155 59.018 -0.049 0.000 1.640 275 C CB 0.638 28.372 27.740 -0.010 0.000 2.288 275 C HN 0.819 nan 8.230 nan 0.000 0.507 276 D N 2.014 122.418 120.400 0.007 0.000 2.551 276 D HA 0.027 4.664 4.640 -0.005 0.000 0.223 276 D C 1.318 177.614 176.300 -0.006 0.000 1.144 276 D CA 0.319 54.344 54.000 0.042 0.000 1.025 276 D CB 0.068 40.951 40.800 0.139 0.000 1.085 276 D HN 0.655 nan 8.370 nan 0.000 0.506 277 E N 1.395 121.560 120.200 -0.058 0.000 2.070 277 E HA -0.170 4.177 4.350 -0.005 0.000 0.197 277 E C 1.321 177.882 176.600 -0.065 0.000 1.004 277 E CA 0.957 57.288 56.400 -0.115 0.000 0.805 277 E CB 0.290 29.904 29.700 -0.144 0.000 0.744 277 E HN 0.529 nan 8.360 nan 0.000 0.451 278 L N -1.089 120.115 121.223 -0.031 0.000 2.607 278 L HA 0.214 4.551 4.340 -0.005 0.000 0.228 278 L C 1.195 178.061 176.870 -0.006 0.000 1.123 278 L CA 0.285 55.114 54.840 -0.018 0.000 0.890 278 L CB 0.486 42.539 42.059 -0.010 0.000 1.103 278 L HN 0.271 nan 8.230 nan 0.000 0.468 279 G N 0.796 109.599 108.800 0.005 0.000 2.176 279 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.252 279 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.252 279 G C 0.849 175.753 174.900 0.007 0.000 1.024 279 G CA 0.487 45.595 45.100 0.013 0.000 0.755 279 G HN 0.271 nan 8.290 nan 0.000 0.507 280 V N -2.375 117.546 119.914 0.012 0.000 2.759 280 V HA 0.131 4.248 4.120 -0.005 0.000 0.256 280 V C 2.487 178.581 176.094 -0.001 0.000 1.080 280 V CA 1.910 64.213 62.300 0.005 0.000 1.101 280 V CB -0.456 31.373 31.823 0.010 0.000 0.698 280 V HN 0.428 nan 8.190 nan 0.000 0.477 281 L N 1.273 122.497 121.223 0.001 0.000 2.492 281 L HA 0.346 4.683 4.340 -0.005 0.000 0.223 281 L C 1.984 178.810 176.870 -0.075 0.000 1.132 281 L CA 0.777 55.598 54.840 -0.031 0.000 0.850 281 L CB -0.907 41.136 42.059 -0.027 0.000 0.966 281 L HN 0.600 nan 8.230 nan 0.000 0.454 282 G N 1.264 110.028 108.800 -0.059 0.000 2.283 282 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.280 282 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.280 282 G C 0.167 174.998 174.900 -0.115 0.000 1.029 282 G CA 0.361 45.420 45.100 -0.068 0.000 0.840 282 G HN 0.384 nan 8.290 nan 0.000 0.505 283 K N 0.158 120.448 120.400 -0.184 0.000 2.156 283 K HA 0.499 4.816 4.320 -0.005 0.000 0.250 283 K C -2.324 174.186 176.600 -0.149 0.000 0.955 283 K CA -1.950 54.162 56.287 -0.292 0.000 0.855 283 K CB 1.454 33.493 32.500 -0.768 0.000 1.101 283 K HN -0.016 nan 8.250 nan 0.000 0.434 284 P HA 0.038 nan 4.420 nan 0.000 0.271 284 P C -0.951 176.412 177.300 0.107 0.000 1.216 284 P CA -0.272 62.831 63.100 0.005 0.000 0.771 284 P CB 0.616 32.320 31.700 0.007 0.000 0.864 285 A N 3.024 125.910 122.820 0.110 0.000 2.483 285 A HA 0.134 4.451 4.320 -0.005 0.000 0.238 285 A C 0.900 178.566 177.584 0.138 0.000 1.070 285 A CA 0.056 52.180 52.037 0.145 0.000 0.770 285 A CB -0.289 18.759 19.000 0.080 0.000 1.008 285 A HN 0.733 nan 8.150 nan 0.000 0.497 286 N N -0.699 118.086 118.700 0.142 0.000 2.143 286 N HA 0.174 4.911 4.740 -0.005 0.000 0.222 286 N C -0.590 174.946 175.510 0.043 0.000 1.264 286 N CA 0.197 53.305 53.050 0.097 0.000 0.897 286 N CB 0.752 39.319 38.487 0.134 0.000 1.092 286 N HN 0.335 nan 8.380 nan 0.000 0.516 287 T N 0.032 114.614 114.554 0.046 0.000 3.041 287 T HA 0.324 4.671 4.350 -0.005 0.000 0.321 287 T C -1.182 173.528 174.700 0.016 0.000 1.184 287 T CA -0.748 61.368 62.100 0.027 0.000 1.050 287 T CB 2.272 71.206 68.868 0.109 0.000 1.159 287 T HN -0.046 nan 8.240 nan 0.000 0.469 288 K N 2.250 122.643 120.400 -0.012 0.000 2.263 288 K HA 0.539 4.856 4.320 -0.005 0.000 0.282 288 K C -0.615 175.965 176.600 -0.033 0.000 1.089 288 K CA -0.527 55.749 56.287 -0.019 0.000 0.907 288 K CB 0.966 33.453 32.500 -0.022 0.000 1.148 288 K HN 0.283 nan 8.250 nan 0.000 0.470 289 V N 2.620 122.529 119.914 -0.008 0.000 2.407 289 V HA 0.243 4.360 4.120 -0.005 0.000 0.278 289 V C 0.814 176.926 176.094 0.029 0.000 1.037 289 V CA -0.881 61.431 62.300 0.020 0.000 0.900 289 V CB 1.467 33.302 31.823 0.021 0.000 0.983 289 V HN 0.884 nan 8.190 nan 0.000 0.459 290 G N 3.945 112.773 108.800 0.047 0.000 2.406 290 G HA2 0.395 4.352 3.960 -0.005 0.000 0.251 290 G HA3 0.395 4.352 3.960 -0.005 0.000 0.251 290 G C 0.506 175.491 174.900 0.142 0.000 1.271 290 G CA -0.238 44.897 45.100 0.058 0.000 0.859 290 G HN 0.514 nan 8.290 nan 0.000 0.540 291 I N 0.861 121.499 120.570 0.113 0.000 3.345 291 I HA 0.167 4.334 4.170 -0.005 0.000 0.258 291 I C 1.454 177.635 176.117 0.107 0.000 1.134 291 I CA 1.048 62.440 61.300 0.153 0.000 1.457 291 I CB -0.555 37.497 38.000 0.086 0.000 1.425 291 I HN 0.574 nan 8.210 nan 0.000 0.461 292 T N -0.246 114.347 114.554 0.066 0.000 2.896 292 T HA 0.730 5.077 4.350 -0.005 0.000 0.297 292 T C -0.834 173.887 174.700 0.036 0.000 1.108 292 T CA -0.556 61.572 62.100 0.047 0.000 1.004 292 T CB 2.818 71.712 68.868 0.043 0.000 1.159 292 T HN 0.077 nan 8.240 nan 0.000 0.499 293 I N 1.087 121.676 120.570 0.032 0.000 2.608 293 I HA 0.452 4.619 4.170 -0.005 0.000 0.295 293 I C -1.237 174.937 176.117 0.094 0.000 1.049 293 I CA -0.744 60.589 61.300 0.054 0.000 1.063 293 I CB 1.927 39.921 38.000 -0.010 0.000 1.248 293 I HN 0.783 nan 8.210 nan 0.000 0.424 294 D N 4.980 125.484 120.400 0.173 0.000 2.374 294 D HA 0.066 4.703 4.640 -0.005 0.000 0.240 294 D C 1.138 177.628 176.300 0.317 0.000 1.229 294 D CA 0.026 54.157 54.000 0.218 0.000 0.895 294 D CB 1.260 42.172 40.800 0.187 0.000 1.046 294 D HN 0.706 nan 8.370 nan 0.000 0.498 295 T N 0.589 115.256 114.554 0.188 0.000 2.951 295 T HA -0.122 4.225 4.350 -0.005 0.000 0.268 295 T C 1.165 175.988 174.700 0.205 0.000 1.073 295 T CA 0.570 62.742 62.100 0.119 0.000 1.134 295 T CB 0.126 69.096 68.868 0.169 0.000 0.884 295 T HN 0.193 nan 8.240 nan 0.000 0.479 296 D N 0.783 121.337 120.400 0.258 0.000 2.104 296 D HA -0.093 4.544 4.640 -0.005 0.000 0.194 296 D C 1.508 177.951 176.300 0.238 0.000 0.994 296 D CA 1.278 55.430 54.000 0.254 0.000 0.830 296 D CB -0.613 40.310 40.800 0.205 0.000 0.959 296 D HN 0.676 nan 8.370 nan 0.000 0.452 297 W N 1.082 122.435 121.300 0.088 0.000 2.355 297 W HA -0.232 4.425 4.660 -0.006 0.000 0.309 297 W C 2.114 178.669 176.519 0.060 0.000 1.206 297 W CA 1.049 58.435 57.345 0.067 0.000 1.284 297 W CB -0.814 28.679 29.460 0.056 0.000 1.145 297 W HN -0.063 nan 8.180 nan 0.000 0.502 298 F N -0.194 119.472 119.950 -0.472 0.000 2.113 298 F HA -0.096 4.428 4.527 -0.004 0.000 0.297 298 F C 1.838 177.249 175.800 -0.649 0.000 1.103 298 F CA 2.240 59.651 58.000 -0.982 0.000 1.248 298 F CB -1.095 37.439 39.000 -0.776 0.000 0.999 298 F HN -0.088 nan 8.300 nan 0.000 0.475 299 W N 0.323 121.483 121.300 -0.234 0.000 2.374 299 W HA -0.029 4.628 4.660 -0.005 0.000 0.288 299 W C 2.644 178.980 176.519 -0.305 0.000 1.218 299 W CA 0.744 57.922 57.345 -0.279 0.000 1.245 299 W CB -1.043 28.374 29.460 -0.072 0.000 1.126 299 W HN 0.142 nan 8.180 nan 0.000 0.545 300 G N 0.564 109.338 108.800 -0.042 0.000 2.440 300 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.218 300 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.218 300 G C 1.375 176.166 174.900 -0.180 0.000 1.154 300 G CA 1.035 46.089 45.100 -0.077 0.000 0.767 300 G HN 0.127 nan 8.290 nan 0.000 0.552 301 L N 0.627 121.617 121.223 -0.388 0.000 2.046 301 L HA -0.004 4.333 4.340 -0.005 0.000 0.208 301 L C 3.062 179.740 176.870 -0.321 0.000 1.077 301 L CA 1.166 55.762 54.840 -0.406 0.000 0.747 301 L CB -0.456 41.163 42.059 -0.734 0.000 0.896 301 L HN 0.106 nan 8.230 nan 0.000 0.432 302 V N -0.486 119.166 119.914 -0.438 0.000 2.332 302 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 302 V C 2.525 178.527 176.094 -0.153 0.000 1.055 302 V CA 2.051 64.187 62.300 -0.273 0.000 1.038 302 V CB -0.671 31.027 31.823 -0.208 0.000 0.651 302 V HN 0.577 nan 8.190 nan 0.000 0.450 303 E N 0.071 120.185 120.200 -0.143 0.000 2.051 303 E HA -0.290 4.057 4.350 -0.005 0.000 0.192 303 E C 2.262 178.826 176.600 -0.059 0.000 0.991 303 E CA 1.630 57.964 56.400 -0.111 0.000 0.799 303 E CB -0.135 29.510 29.700 -0.092 0.000 0.748 303 E HN 0.702 nan 8.360 nan 0.000 0.449 304 E N -0.290 119.880 120.200 -0.050 0.000 2.065 304 E HA -0.261 4.086 4.350 -0.005 0.000 0.201 304 E C 2.131 178.735 176.600 0.008 0.000 1.016 304 E CA 1.949 58.340 56.400 -0.015 0.000 0.818 304 E CB -0.126 29.581 29.700 0.012 0.000 0.749 304 E HN 0.413 nan 8.360 nan 0.000 0.453 305 C N -0.258 119.064 119.300 0.036 0.000 2.429 305 C HA -0.088 4.369 4.460 -0.005 0.000 0.277 305 C C 2.686 177.779 174.990 0.172 0.000 1.262 305 C CA 0.393 59.468 59.018 0.096 0.000 1.733 305 C CB -0.797 27.022 27.740 0.131 0.000 2.010 305 C HN 0.339 nan 8.230 nan 0.000 0.483 306 V N 0.992 120.983 119.914 0.128 0.000 2.287 306 V HA -0.261 3.856 4.120 -0.005 0.000 0.248 306 V C 2.586 178.784 176.094 0.172 0.000 1.053 306 V CA 1.991 64.385 62.300 0.158 0.000 1.027 306 V CB -0.635 31.180 31.823 -0.012 0.000 0.646 306 V HN 0.519 nan 8.190 nan 0.000 0.447 307 R N -0.021 120.518 120.500 0.066 0.000 2.189 307 R HA -0.057 4.280 4.340 -0.005 0.000 0.223 307 R C 2.397 178.706 176.300 0.016 0.000 1.092 307 R CA 1.019 57.139 56.100 0.034 0.000 0.989 307 R CB -0.704 29.594 30.300 -0.003 0.000 0.876 307 R HN 0.605 nan 8.270 nan 0.000 0.457 308 G N -0.114 108.670 108.800 -0.026 0.000 2.499 308 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.221 308 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.221 308 G C 0.790 175.551 174.900 -0.231 0.000 1.109 308 G CA 0.748 45.747 45.100 -0.169 0.000 0.749 308 G HN 0.354 nan 8.290 nan 0.000 0.568 309 Y N 0.035 120.335 120.300 0.000 0.000 2.500 309 Y HA 0.376 4.923 4.550 -0.005 0.000 0.270 309 Y C 1.391 177.293 175.900 0.004 0.000 1.134 309 Y CA -0.915 57.190 58.100 0.008 0.000 1.293 309 Y CB 0.212 38.684 38.460 0.020 0.000 1.063 309 Y HN -0.001 nan 8.280 nan 0.000 0.534 310 I N 1.790 122.431 120.570 0.118 0.000 2.741 310 I HA 0.034 4.201 4.170 -0.005 0.000 0.288 310 I C 0.621 176.762 176.117 0.040 0.000 1.192 310 I CA 0.527 61.866 61.300 0.065 0.000 1.426 310 I CB 0.013 38.034 38.000 0.034 0.000 1.367 310 I HN 0.165 nan 8.210 nan 0.000 0.563 311 K N 0.000 120.423 120.400 0.039 0.000 2.780 311 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 311 K CA 0.000 56.302 56.287 0.025 0.000 0.838 311 K CB 0.000 32.520 32.500 0.034 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543