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 1jal_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFKCGIVGL PNVGKSTLFN ALTKAXXXXX XXXXXXXXXX TGVVPMPDPR DATA SEQUENCE LDALAEIVKP ERILPTTMEF VDIAGLVAGA SKGEGLGNKF LANIRETDAI DATA SEQUENCE GHVVRCFEXX XXXXXXXXXX XLDDIDTINT ELALADLDSC ERAIQRLQKR DATA SEQUENCE AKGGDKEAKF ELSVMEKILP VLENAGMIRS VGLDKEELQA IKSYNFLTLK DATA SEQUENCE PTMYIANVNE DGFENNPYLD RVREIAAKEG AVVVPVCAAI ESEIAELDDE DATA SEQUENCE EKVEFLQDLG IEEPGLNRVI RAGYALLNLQ TYFTAGVKEV RAWTVSVGAT DATA SEQUENCE APKAAAVIHT DFEKGFIRAE VIAYEDFIQF NGENGAKEAG KWRLEGKDYI DATA SEQUENCE VQDGDVMHFR FNV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.157 176.300 -0.239 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 G N 0.388 108.979 108.800 -0.349 0.000 2.684 2 G HA2 0.598 4.560 3.960 0.002 0.000 0.289 2 G HA3 0.598 4.560 3.960 0.002 0.000 0.289 2 G C -1.325 173.339 174.900 -0.393 0.000 1.416 2 G CA -0.381 44.540 45.100 -0.298 0.000 1.235 2 G HN -0.012 nan 8.290 nan 0.000 0.576 3 F N 1.092 121.003 119.950 -0.065 0.000 2.418 3 F HA 0.562 5.090 4.527 0.002 0.000 0.341 3 F C 0.964 176.706 175.800 -0.095 0.000 1.120 3 F CA -0.100 57.851 58.000 -0.081 0.000 1.232 3 F CB 1.568 40.506 39.000 -0.104 0.000 1.175 3 F HN 0.118 nan 8.300 nan 0.000 0.569 4 K N 1.607 122.076 120.400 0.115 0.000 2.427 4 K HA 0.490 4.811 4.320 0.002 0.000 0.252 4 K C -1.571 175.029 176.600 0.000 0.000 0.931 4 K CA -0.747 55.547 56.287 0.012 0.000 0.793 4 K CB 2.245 34.758 32.500 0.022 0.000 1.211 4 K HN 0.682 nan 8.250 nan 0.000 0.426 5 C N 2.555 121.813 119.300 -0.071 0.000 2.285 5 C HA 0.600 5.062 4.460 0.002 0.000 0.335 5 C C 0.708 175.784 174.990 0.143 0.000 1.267 5 C CA -0.222 58.803 59.018 0.012 0.000 1.762 5 C CB -0.808 26.919 27.740 -0.022 0.000 2.365 5 C HN 0.916 nan 8.230 nan 0.000 0.527 6 G N 6.964 115.824 108.800 0.101 0.000 2.353 6 G HA2 0.508 4.469 3.960 0.002 0.000 0.284 6 G HA3 0.508 4.469 3.960 0.002 0.000 0.284 6 G C -0.428 174.517 174.900 0.074 0.000 1.172 6 G CA -0.350 44.792 45.100 0.072 0.000 0.854 6 G HN 0.745 nan 8.290 nan 0.000 0.485 7 I N 2.587 123.187 120.570 0.049 0.000 2.336 7 I HA 0.358 4.529 4.170 0.002 0.000 0.292 7 I C -0.176 175.887 176.117 -0.089 0.000 0.991 7 I CA -0.338 60.976 61.300 0.023 0.000 1.227 7 I CB 1.290 39.334 38.000 0.073 0.000 1.366 7 I HN 0.042 nan 8.210 nan 0.000 0.466 8 V N 4.387 124.237 119.914 -0.107 0.000 2.962 8 V HA 0.981 5.102 4.120 0.002 0.000 0.313 8 V C -0.001 175.975 176.094 -0.197 0.000 1.099 8 V CA -0.475 61.713 62.300 -0.188 0.000 0.971 8 V CB 2.360 34.049 31.823 -0.224 0.000 1.028 8 V HN 0.992 nan 8.190 nan 0.000 0.430 9 G N 2.136 110.849 108.800 -0.145 0.000 2.351 9 G HA2 0.301 4.262 3.960 0.002 0.000 0.296 9 G HA3 0.301 4.262 3.960 0.002 0.000 0.296 9 G C -1.381 173.533 174.900 0.022 0.000 1.685 9 G CA -0.954 44.122 45.100 -0.040 0.000 0.936 9 G HN 0.656 nan 8.290 nan 0.000 0.714 10 L N 1.881 123.140 121.223 0.060 0.000 2.456 10 L HA 0.124 4.466 4.340 0.002 0.000 0.266 10 L C -0.420 176.476 176.870 0.044 0.000 1.258 10 L CA -1.018 53.859 54.840 0.060 0.000 0.823 10 L CB 0.219 42.314 42.059 0.060 0.000 1.100 10 L HN 0.421 nan 8.230 nan 0.000 0.531 11 P HA -0.259 nan 4.420 nan 0.000 0.215 11 P C -0.168 177.154 177.300 0.038 0.000 0.896 11 P CA 1.814 64.936 63.100 0.036 0.000 1.030 11 P CB 0.007 31.727 31.700 0.033 0.000 0.731 12 N N -2.124 116.602 118.700 0.042 0.000 2.699 12 N HA 0.206 4.947 4.740 0.002 0.000 0.317 12 N C 0.234 175.789 175.510 0.076 0.000 1.661 12 N CA -0.259 52.824 53.050 0.056 0.000 0.979 12 N CB 0.407 38.928 38.487 0.058 0.000 1.329 12 N HN -0.106 nan 8.380 nan 0.000 0.497 13 V N -0.983 118.972 119.914 0.068 0.000 3.570 13 V HA 0.406 4.528 4.120 0.002 0.000 0.257 13 V C 1.541 177.695 176.094 0.100 0.000 1.272 13 V CA 0.846 63.178 62.300 0.052 0.000 1.079 13 V CB 0.765 32.609 31.823 0.035 0.000 0.829 13 V HN 0.592 nan 8.190 nan 0.000 0.454 14 G N 0.032 108.901 108.800 0.115 0.000 2.551 14 G HA2 -0.197 3.764 3.960 0.002 0.000 0.186 14 G HA3 -0.197 3.764 3.960 0.002 0.000 0.186 14 G C 0.942 175.895 174.900 0.088 0.000 1.002 14 G CA 0.388 45.563 45.100 0.126 0.000 0.723 14 G HN 0.281 nan 8.290 nan 0.000 0.481 15 K N 1.295 121.735 120.400 0.067 0.000 2.009 15 K HA -0.066 4.256 4.320 0.002 0.000 0.210 15 K C 2.659 179.306 176.600 0.078 0.000 1.049 15 K CA 2.257 58.575 56.287 0.052 0.000 0.929 15 K CB -0.255 32.252 32.500 0.011 0.000 0.714 15 K HN 0.339 nan 8.250 nan 0.000 0.440 16 S N -0.370 115.372 115.700 0.069 0.000 2.365 16 S HA -0.189 4.282 4.470 0.002 0.000 0.225 16 S C 2.072 176.747 174.600 0.124 0.000 1.039 16 S CA 2.055 60.311 58.200 0.093 0.000 1.033 16 S CB -0.579 62.659 63.200 0.063 0.000 0.887 16 S HN 0.564 nan 8.310 nan 0.000 0.447 17 T N 0.989 115.594 114.554 0.085 0.000 3.035 17 T HA 0.220 4.571 4.350 0.002 0.000 0.259 17 T C 1.681 176.404 174.700 0.039 0.000 1.078 17 T CA 0.201 62.336 62.100 0.058 0.000 1.132 17 T CB -0.364 68.532 68.868 0.047 0.000 0.900 17 T HN 0.212 nan 8.240 nan 0.000 0.480 18 L N 0.098 121.351 121.223 0.050 0.000 1.994 18 L HA 0.069 4.410 4.340 0.002 0.000 0.208 18 L C 2.242 179.105 176.870 -0.012 0.000 1.071 18 L CA 1.867 56.715 54.840 0.013 0.000 0.745 18 L CB -0.606 41.464 42.059 0.019 0.000 0.892 18 L HN 0.333 nan 8.230 nan 0.000 0.431 19 F N 0.577 120.480 119.950 -0.079 0.000 2.186 19 F HA -0.187 4.342 4.527 0.002 0.000 0.299 19 F C 2.121 177.885 175.800 -0.060 0.000 1.090 19 F CA 1.701 59.646 58.000 -0.091 0.000 1.307 19 F CB -0.375 38.586 39.000 -0.064 0.000 1.019 19 F HN 0.105 nan 8.300 nan 0.000 0.489 20 N N 0.006 118.679 118.700 -0.045 0.000 2.188 20 N HA -0.126 4.616 4.740 0.002 0.000 0.184 20 N C 1.941 177.331 175.510 -0.201 0.000 1.018 20 N CA 0.858 53.828 53.050 -0.134 0.000 0.858 20 N CB -0.282 38.214 38.487 0.015 0.000 0.989 20 N HN 0.374 nan 8.380 nan 0.000 0.426 21 A N 0.856 123.589 122.820 -0.145 0.000 2.014 21 A HA 0.010 4.332 4.320 0.002 0.000 0.218 21 A C 2.050 179.532 177.584 -0.169 0.000 1.163 21 A CA 0.625 52.588 52.037 -0.124 0.000 0.652 21 A CB -0.459 18.497 19.000 -0.074 0.000 0.808 21 A HN 0.184 nan 8.150 nan 0.000 0.449 22 L N -0.971 120.099 121.223 -0.255 0.000 2.191 22 L HA -0.141 4.200 4.340 0.002 0.000 0.212 22 L C 2.411 179.123 176.870 -0.264 0.000 1.103 22 L CA 1.665 56.335 54.840 -0.284 0.000 0.769 22 L CB -0.147 41.653 42.059 -0.432 0.000 0.908 22 L HN 0.344 nan 8.230 nan 0.000 0.438 23 T N -2.261 112.079 114.554 -0.357 0.000 2.990 23 T HA 0.000 4.352 4.350 0.002 0.000 0.249 23 T C 1.810 176.405 174.700 -0.175 0.000 1.039 23 T CA 0.052 61.955 62.100 -0.329 0.000 1.036 23 T CB 0.292 68.815 68.868 -0.575 0.000 0.994 23 T HN -0.027 nan 8.240 nan 0.000 0.489 24 K N 1.178 121.488 120.400 -0.149 0.000 2.366 24 K HA 0.342 4.663 4.320 0.002 0.000 0.198 24 K C 0.563 177.117 176.600 -0.076 0.000 1.044 24 K CA 0.168 56.400 56.287 -0.092 0.000 0.973 24 K CB 0.208 32.660 32.500 -0.079 0.000 0.767 24 K HN 0.405 nan 8.250 nan 0.000 0.475 42 G N 1.693 110.572 108.800 0.131 0.000 2.708 42 G HA2 0.230 4.191 3.960 0.002 0.000 0.210 42 G HA3 0.230 4.191 3.960 0.002 0.000 0.210 42 G C 0.540 175.526 174.900 0.143 0.000 1.141 42 G CA 0.433 45.640 45.100 0.179 0.000 0.788 42 G HN 0.483 nan 8.290 nan 0.000 0.531 43 V N 1.054 121.014 119.914 0.078 0.000 2.572 43 V HA 0.380 4.501 4.120 0.002 0.000 0.291 43 V C 0.506 176.629 176.094 0.048 0.000 1.039 43 V CA -0.321 62.010 62.300 0.052 0.000 1.055 43 V CB 0.977 32.813 31.823 0.022 0.000 0.969 43 V HN 0.257 nan 8.190 nan 0.000 0.482 44 V N 3.916 123.868 119.914 0.064 0.000 3.102 44 V HA 0.778 4.900 4.120 0.002 0.000 0.312 44 V C -2.887 173.218 176.094 0.019 0.000 1.135 44 V CA -2.803 59.526 62.300 0.048 0.000 1.022 44 V CB 2.188 34.067 31.823 0.093 0.000 1.056 44 V HN 0.632 nan 8.190 nan 0.000 0.436 45 P HA 0.325 nan 4.420 nan 0.000 0.272 45 P C -0.706 176.564 177.300 -0.049 0.000 1.223 45 P CA -0.285 62.794 63.100 -0.036 0.000 0.784 45 P CB 0.266 31.944 31.700 -0.037 0.000 0.923 46 M N 3.524 123.060 119.600 -0.107 0.000 2.111 46 M HA 0.266 4.747 4.480 0.002 0.000 0.351 46 M C -2.260 173.956 176.300 -0.140 0.000 1.214 46 M CA -3.218 51.969 55.300 -0.187 0.000 1.120 46 M CB 0.142 32.523 32.600 -0.366 0.000 1.443 46 M HN 0.116 nan 8.290 nan 0.000 0.429 47 P HA 0.094 nan 4.420 nan 0.000 0.261 47 P C -0.755 176.505 177.300 -0.067 0.000 1.203 47 P CA 0.353 63.419 63.100 -0.057 0.000 0.767 47 P CB 0.388 32.071 31.700 -0.027 0.000 0.785 48 D N 4.772 125.146 120.400 -0.044 0.000 2.354 48 D HA 0.191 4.832 4.640 0.002 0.000 0.230 48 D C -2.175 174.122 176.300 -0.004 0.000 1.361 48 D CA -1.901 52.083 54.000 -0.026 0.000 0.992 48 D CB 1.368 42.156 40.800 -0.019 0.000 1.409 48 D HN -0.032 nan 8.370 nan 0.000 0.573 49 P HA 0.009 nan 4.420 nan 0.000 0.225 49 P C 1.057 178.354 177.300 -0.006 0.000 1.148 49 P CA 0.591 63.690 63.100 -0.002 0.000 0.779 49 P CB 0.277 31.982 31.700 0.008 0.000 0.780 50 R N -0.892 119.586 120.500 -0.035 0.000 2.235 50 R HA 0.035 4.377 4.340 0.002 0.000 0.213 50 R C 2.089 178.252 176.300 -0.228 0.000 1.059 50 R CA 0.555 56.596 56.100 -0.099 0.000 0.997 50 R CB -0.716 29.391 30.300 -0.322 0.000 0.884 50 R HN 0.275 nan 8.270 nan 0.000 0.462 51 L N 0.683 121.817 121.223 -0.150 0.000 1.976 51 L HA -0.233 4.109 4.340 0.002 0.000 0.209 51 L C 1.572 178.391 176.870 -0.085 0.000 1.071 51 L CA 1.594 56.356 54.840 -0.130 0.000 0.746 51 L CB -0.514 41.533 42.059 -0.020 0.000 0.890 51 L HN 0.124 nan 8.230 nan 0.000 0.432 52 D N 0.320 120.698 120.400 -0.038 0.000 2.092 52 D HA -0.198 4.443 4.640 0.002 0.000 0.193 52 D C 2.189 178.489 176.300 -0.001 0.000 0.994 52 D CA 1.537 55.529 54.000 -0.013 0.000 0.828 52 D CB -0.291 40.508 40.800 -0.001 0.000 0.963 52 D HN 0.345 nan 8.370 nan 0.000 0.450 53 A N 0.565 123.394 122.820 0.015 0.000 1.865 53 A HA -0.173 4.148 4.320 0.002 0.000 0.217 53 A C 2.272 179.879 177.584 0.039 0.000 1.191 53 A CA 1.218 53.282 52.037 0.045 0.000 0.623 53 A CB -1.029 18.040 19.000 0.115 0.000 0.826 53 A HN 0.238 nan 8.150 nan 0.000 0.444 54 L N -0.951 120.269 121.223 -0.004 0.000 2.187 54 L HA -0.221 4.121 4.340 0.002 0.000 0.213 54 L C 3.004 179.896 176.870 0.036 0.000 1.100 54 L CA 0.932 55.762 54.840 -0.017 0.000 0.765 54 L CB -0.380 41.520 42.059 -0.265 0.000 0.904 54 L HN 0.487 nan 8.230 nan 0.000 0.437 55 A N -0.544 122.279 122.820 0.004 0.000 1.897 55 A HA -0.197 4.124 4.320 0.002 0.000 0.215 55 A C 2.161 179.767 177.584 0.036 0.000 1.181 55 A CA 1.426 53.473 52.037 0.017 0.000 0.620 55 A CB -0.286 18.715 19.000 0.002 0.000 0.821 55 A HN 0.334 nan 8.150 nan 0.000 0.443 56 E N -0.202 120.017 120.200 0.032 0.000 2.152 56 E HA -0.001 4.350 4.350 0.002 0.000 0.192 56 E C 1.642 178.262 176.600 0.033 0.000 0.983 56 E CA 0.641 57.057 56.400 0.027 0.000 0.818 56 E CB -0.186 29.524 29.700 0.017 0.000 0.758 56 E HN 0.661 nan 8.360 nan 0.000 0.467 57 I N -0.399 120.206 120.570 0.058 0.000 2.756 57 I HA -0.186 3.985 4.170 0.002 0.000 0.262 57 I C 1.529 177.690 176.117 0.073 0.000 1.225 57 I CA 0.556 61.887 61.300 0.053 0.000 1.472 57 I CB 0.222 38.279 38.000 0.094 0.000 1.094 57 I HN 0.058 nan 8.210 nan 0.000 0.454 58 V N -1.277 118.699 119.914 0.103 0.000 3.250 58 V HA 0.115 4.236 4.120 0.002 0.000 0.240 58 V C 0.220 176.354 176.094 0.068 0.000 1.275 58 V CA -0.025 62.348 62.300 0.122 0.000 1.206 58 V CB 0.226 32.151 31.823 0.170 0.000 0.976 58 V HN 0.241 nan 8.190 nan 0.000 0.467 59 K N 1.057 121.486 120.400 0.049 0.000 4.868 59 K HA -0.124 4.198 4.320 0.002 0.000 0.324 59 K C -2.645 173.976 176.600 0.035 0.000 0.971 59 K CA 0.353 56.660 56.287 0.033 0.000 1.034 59 K CB -1.599 30.915 32.500 0.024 0.000 1.672 59 K HN 0.447 nan 8.250 nan 0.000 0.426 60 P HA 0.298 nan 4.420 nan 0.000 0.292 60 P C 0.683 178.000 177.300 0.028 0.000 1.300 60 P CA -0.549 62.573 63.100 0.036 0.000 0.900 60 P CB 1.366 33.088 31.700 0.037 0.000 1.139 61 E N 1.691 121.909 120.200 0.030 0.000 2.118 61 E HA -0.147 4.204 4.350 0.002 0.000 0.195 61 E C 0.650 177.263 176.600 0.021 0.000 0.992 61 E CA 1.417 57.832 56.400 0.025 0.000 0.804 61 E CB 0.359 30.076 29.700 0.028 0.000 0.741 61 E HN 0.592 nan 8.360 nan 0.000 0.458 62 R N -0.870 119.644 120.500 0.023 0.000 2.747 62 R HA 0.488 4.829 4.340 0.002 0.000 0.272 62 R C -0.614 175.692 176.300 0.011 0.000 1.032 62 R CA -0.771 55.338 56.100 0.014 0.000 0.896 62 R CB 0.653 30.959 30.300 0.010 0.000 1.253 62 R HN -0.031 nan 8.270 nan 0.000 0.461 63 I N -0.468 120.100 120.570 -0.002 0.000 2.569 63 I HA 0.498 4.669 4.170 0.002 0.000 0.290 63 I C -1.597 174.500 176.117 -0.033 0.000 1.088 63 I CA -1.191 60.102 61.300 -0.011 0.000 1.047 63 I CB 2.223 40.218 38.000 -0.009 0.000 1.237 63 I HN 0.510 nan 8.210 nan 0.000 0.421 64 L N 7.237 128.424 121.223 -0.061 0.000 2.325 64 L HA 0.594 4.935 4.340 0.002 0.000 0.281 64 L C -2.346 174.441 176.870 -0.138 0.000 1.004 64 L CA -1.723 53.051 54.840 -0.109 0.000 0.823 64 L CB 2.039 44.003 42.059 -0.158 0.000 1.236 64 L HN 0.433 nan 8.230 nan 0.000 0.415 65 P HA 0.127 nan 4.420 nan 0.000 0.274 65 P C -0.245 176.943 177.300 -0.187 0.000 1.246 65 P CA -0.235 62.793 63.100 -0.120 0.000 0.795 65 P CB 1.337 32.982 31.700 -0.091 0.000 1.006 66 T N -0.641 113.792 114.554 -0.202 0.000 2.891 66 T HA 0.538 4.890 4.350 0.002 0.000 0.294 66 T C 0.062 174.688 174.700 -0.124 0.000 1.065 66 T CA 0.071 62.056 62.100 -0.192 0.000 0.936 66 T CB 0.156 68.915 68.868 -0.183 0.000 1.415 66 T HN 0.735 nan 8.240 nan 0.000 0.572 67 T N -1.043 113.478 114.554 -0.055 0.000 2.804 67 T HA 0.714 5.065 4.350 0.002 0.000 0.290 67 T C -0.742 173.987 174.700 0.048 0.000 1.099 67 T CA -0.902 61.184 62.100 -0.024 0.000 1.011 67 T CB 1.469 70.322 68.868 -0.024 0.000 1.291 67 T HN 0.973 nan 8.240 nan 0.000 0.523 68 M N -0.654 118.961 119.600 0.025 0.000 2.603 68 M HA 0.709 5.190 4.480 0.002 0.000 0.275 68 M C -2.052 174.192 176.300 -0.094 0.000 1.226 68 M CA -0.668 54.631 55.300 -0.002 0.000 0.870 68 M CB 2.487 35.104 32.600 0.028 0.000 1.716 68 M HN 0.647 nan 8.290 nan 0.000 0.482 69 E N 1.565 121.652 120.200 -0.189 0.000 2.191 69 E HA 0.569 4.920 4.350 0.002 0.000 0.263 69 E C -2.051 174.403 176.600 -0.244 0.000 0.881 69 E CA -0.406 55.922 56.400 -0.118 0.000 0.757 69 E CB 1.807 31.482 29.700 -0.041 0.000 1.147 69 E HN 0.596 nan 8.360 nan 0.000 0.414 70 F N 1.515 121.530 119.950 0.108 0.000 2.507 70 F HA 0.468 4.996 4.527 0.002 0.000 0.327 70 F C 0.002 175.923 175.800 0.200 0.000 1.068 70 F CA -0.799 57.290 58.000 0.148 0.000 0.965 70 F CB 1.644 40.751 39.000 0.178 0.000 1.192 70 F HN 0.074 nan 8.300 nan 0.000 0.476 71 V N 1.276 121.398 119.914 0.347 0.000 2.577 71 V HA 0.227 4.349 4.120 0.002 0.000 0.303 71 V C -1.002 175.070 176.094 -0.036 0.000 1.042 71 V CA -0.929 61.462 62.300 0.151 0.000 0.872 71 V CB 1.756 33.602 31.823 0.038 0.000 0.998 71 V HN 0.604 nan 8.190 nan 0.000 0.423 72 D N 3.693 123.845 120.400 -0.413 0.000 2.343 72 D HA 0.249 4.890 4.640 0.002 0.000 0.255 72 D C -0.368 175.681 176.300 -0.419 0.000 1.187 72 D CA 0.148 53.722 54.000 -0.710 0.000 0.875 72 D CB 1.082 40.988 40.800 -1.489 0.000 1.136 72 D HN 0.414 nan 8.370 nan 0.000 0.469 73 I N 3.940 124.298 120.570 -0.354 0.000 2.417 73 I HA 0.317 4.489 4.170 0.002 0.000 0.283 73 I C 0.266 176.112 176.117 -0.452 0.000 1.121 73 I CA -0.098 60.948 61.300 -0.425 0.000 1.211 73 I CB 0.453 38.153 38.000 -0.500 0.000 1.492 73 I HN 0.406 nan 8.210 nan 0.000 0.522 74 A N 3.314 125.939 122.820 -0.325 0.000 2.256 74 A HA 0.976 5.298 4.320 0.002 0.000 0.318 74 A C 0.469 177.962 177.584 -0.152 0.000 1.103 74 A CA 0.219 52.132 52.037 -0.207 0.000 0.860 74 A CB 0.681 19.598 19.000 -0.140 0.000 1.182 74 A HN 0.766 nan 8.150 nan 0.000 0.501 75 G N -1.640 107.151 108.800 -0.016 0.000 2.408 75 G HA2 0.166 4.128 3.960 0.002 0.000 0.682 75 G HA3 0.166 4.128 3.960 0.002 0.000 0.682 75 G C -0.622 174.451 174.900 0.288 0.000 1.303 75 G CA -0.568 44.596 45.100 0.106 0.000 0.966 75 G HN 1.139 nan 8.290 nan 0.000 0.560 76 L N 1.152 122.552 121.223 0.295 0.000 2.597 76 L HA 0.093 4.435 4.340 0.002 0.000 0.261 76 L C 2.020 178.969 176.870 0.131 0.000 1.389 76 L CA -0.130 54.806 54.840 0.159 0.000 1.203 76 L CB -0.108 41.980 42.059 0.049 0.000 1.401 76 L HN 0.439 nan 8.230 nan 0.000 0.443 77 V N 1.347 121.410 119.914 0.249 0.000 2.809 77 V HA -0.058 4.064 4.120 0.002 0.000 0.256 77 V C 1.399 177.515 176.094 0.036 0.000 1.080 77 V CA 1.236 63.641 62.300 0.175 0.000 1.102 77 V CB -0.157 31.810 31.823 0.240 0.000 0.705 77 V HN 0.701 nan 8.190 nan 0.000 0.475 78 A N 0.132 122.972 122.820 0.033 0.000 2.322 78 A HA 0.687 5.009 4.320 0.002 0.000 0.327 78 A C 0.465 178.041 177.584 -0.014 0.000 1.394 78 A CA 0.383 52.422 52.037 0.004 0.000 0.921 78 A CB 0.204 19.213 19.000 0.016 0.000 1.153 78 A HN 0.506 nan 8.150 nan 0.000 0.523 79 G N 1.536 110.311 108.800 -0.043 0.000 4.314 79 G HA2 0.543 4.504 3.960 0.002 0.000 0.249 79 G HA3 0.543 4.504 3.960 0.002 0.000 0.249 79 G C -0.041 174.821 174.900 -0.063 0.000 3.443 79 G CA 0.275 45.345 45.100 -0.049 0.000 0.602 79 G HN 1.310 nan 8.290 nan 0.000 0.241 80 A N 1.198 123.990 122.820 -0.046 0.000 2.524 80 A HA 0.720 5.041 4.320 0.002 0.000 0.250 80 A C 0.820 178.382 177.584 -0.036 0.000 1.078 80 A CA 0.770 52.781 52.037 -0.043 0.000 0.761 80 A CB 0.182 19.164 19.000 -0.031 0.000 1.012 80 A HN 1.974 nan 8.150 nan 0.000 0.500 81 S N 1.584 117.261 115.700 -0.037 0.000 2.543 81 S HA 0.689 5.161 4.470 0.002 0.000 0.274 81 S C -1.342 173.242 174.600 -0.027 0.000 1.149 81 S CA -1.167 57.014 58.200 -0.032 0.000 0.866 81 S CB 1.327 64.503 63.200 -0.039 0.000 1.111 81 S HN 0.553 nan 8.310 nan 0.000 0.457 82 K N 0.922 121.311 120.400 -0.019 0.000 2.323 82 K HA 0.936 5.257 4.320 0.002 0.000 0.259 82 K C 0.275 176.868 176.600 -0.012 0.000 0.947 82 K CA 0.027 56.305 56.287 -0.015 0.000 0.819 82 K CB 1.638 34.131 32.500 -0.012 0.000 1.109 82 K HN 1.193 nan 8.250 nan 0.000 0.429 83 G N 0.485 109.280 108.800 -0.010 0.000 2.321 83 G HA2 0.167 4.128 3.960 0.002 0.000 0.296 83 G HA3 0.167 4.128 3.960 0.002 0.000 0.296 83 G C -1.060 173.839 174.900 -0.002 0.000 1.287 83 G CA -0.472 44.624 45.100 -0.006 0.000 0.846 83 G HN 0.349 nan 8.290 nan 0.000 0.508 84 E N -0.482 119.719 120.200 0.002 0.000 2.583 84 E HA 0.304 4.655 4.350 0.002 0.000 0.213 84 E C 0.578 177.185 176.600 0.012 0.000 0.989 84 E CA 0.444 56.849 56.400 0.008 0.000 0.991 84 E CB 0.837 30.542 29.700 0.009 0.000 1.040 84 E HN 0.940 nan 8.360 nan 0.000 0.481 85 G N 1.903 110.708 108.800 0.009 0.000 3.446 85 G HA2 0.220 4.182 3.960 0.002 0.000 0.314 85 G HA3 0.220 4.182 3.960 0.002 0.000 0.314 85 G C 1.039 175.936 174.900 -0.004 0.000 1.539 85 G CA -0.401 44.707 45.100 0.014 0.000 0.848 85 G HN 0.024 nan 8.290 nan 0.000 0.488 86 L N 1.088 122.293 121.223 -0.030 0.000 2.064 86 L HA -0.193 4.149 4.340 0.002 0.000 0.234 86 L C 1.660 178.488 176.870 -0.071 0.000 1.103 86 L CA 2.327 57.127 54.840 -0.068 0.000 0.824 86 L CB -0.940 41.047 42.059 -0.120 0.000 0.919 86 L HN 0.533 nan 8.230 nan 0.000 0.447 87 G N -0.812 107.941 108.800 -0.078 0.000 3.565 87 G HA2 0.271 4.232 3.960 0.002 0.000 0.346 87 G HA3 0.271 4.232 3.960 0.002 0.000 0.346 87 G C 0.645 175.601 174.900 0.093 0.000 1.363 87 G CA 0.103 45.223 45.100 0.033 0.000 1.134 87 G HN 0.417 nan 8.290 nan 0.000 0.471 88 N N 1.791 120.523 118.700 0.054 0.000 2.313 88 N HA -0.280 4.462 4.740 0.002 0.000 0.196 88 N C 1.719 177.276 175.510 0.077 0.000 0.995 88 N CA 2.142 55.226 53.050 0.056 0.000 0.899 88 N CB 0.168 38.676 38.487 0.034 0.000 0.977 88 N HN 0.499 nan 8.380 nan 0.000 0.451 89 K N -1.568 118.890 120.400 0.097 0.000 2.365 89 K HA -0.030 4.292 4.320 0.002 0.000 0.195 89 K C 1.435 178.099 176.600 0.106 0.000 1.079 89 K CA -0.096 56.235 56.287 0.074 0.000 0.979 89 K CB -0.202 32.325 32.500 0.045 0.000 0.929 89 K HN 0.178 nan 8.250 nan 0.000 0.523 90 F N 2.355 122.297 119.950 -0.014 0.000 2.134 90 F HA -0.058 4.469 4.527 0.001 0.000 0.299 90 F C 1.477 177.271 175.800 -0.010 0.000 1.097 90 F CA 1.331 59.321 58.000 -0.016 0.000 1.264 90 F CB -0.048 38.943 39.000 -0.015 0.000 1.001 90 F HN -0.058 nan 8.300 nan 0.000 0.479 91 L N -0.741 120.740 121.223 0.430 0.000 2.529 91 L HA 0.186 4.527 4.340 0.002 0.000 0.223 91 L C 2.340 179.302 176.870 0.154 0.000 1.113 91 L CA 0.681 55.703 54.840 0.304 0.000 0.861 91 L CB -0.942 41.209 42.059 0.152 0.000 1.012 91 L HN 0.180 nan 8.230 nan 0.000 0.461 92 A N 0.383 123.267 122.820 0.107 0.000 1.984 92 A HA -0.084 4.237 4.320 0.002 0.000 0.214 92 A C 1.948 179.550 177.584 0.030 0.000 1.173 92 A CA 0.900 52.969 52.037 0.054 0.000 0.673 92 A CB -0.353 18.669 19.000 0.037 0.000 0.830 92 A HN 0.392 nan 8.150 nan 0.000 0.453 93 N N -0.292 118.414 118.700 0.009 0.000 2.062 93 N HA -0.067 4.674 4.740 0.002 0.000 0.191 93 N C 1.782 177.264 175.510 -0.048 0.000 1.042 93 N CA 1.317 54.339 53.050 -0.047 0.000 0.845 93 N CB -0.183 38.228 38.487 -0.126 0.000 1.024 93 N HN 0.466 nan 8.380 nan 0.000 0.424 94 I N 1.512 122.053 120.570 -0.047 0.000 2.286 94 I HA -0.225 3.947 4.170 0.002 0.000 0.248 94 I C 2.178 178.324 176.117 0.048 0.000 1.115 94 I CA 1.063 62.363 61.300 -0.000 0.000 1.392 94 I CB 0.030 38.079 38.000 0.082 0.000 1.065 94 I HN 0.113 nan 8.210 nan 0.000 0.418 95 R N 0.330 120.870 120.500 0.065 0.000 2.293 95 R HA -0.140 4.201 4.340 0.002 0.000 0.219 95 R C 1.660 177.981 176.300 0.035 0.000 1.091 95 R CA 0.899 57.033 56.100 0.057 0.000 1.004 95 R CB -0.006 30.327 30.300 0.056 0.000 0.865 95 R HN 0.509 nan 8.270 nan 0.000 0.469 96 E N -0.538 119.675 120.200 0.022 0.000 2.400 96 E HA -0.032 4.320 4.350 0.002 0.000 0.195 96 E C 0.370 176.986 176.600 0.026 0.000 1.012 96 E CA 0.569 56.978 56.400 0.015 0.000 0.875 96 E CB 0.525 30.225 29.700 0.000 0.000 0.859 96 E HN 0.275 nan 8.360 nan 0.000 0.498 97 T N -1.187 113.385 114.554 0.031 0.000 2.902 97 T HA 0.190 4.542 4.350 0.002 0.000 0.280 97 T C 0.106 174.843 174.700 0.062 0.000 0.992 97 T CA -0.726 61.401 62.100 0.044 0.000 1.015 97 T CB 1.348 70.235 68.868 0.033 0.000 1.044 97 T HN -0.203 nan 8.240 nan 0.000 0.520 98 D N -0.153 120.291 120.400 0.074 0.000 2.431 98 D HA 0.529 5.171 4.640 0.002 0.000 0.213 98 D C 0.190 176.494 176.300 0.006 0.000 1.130 98 D CA -0.236 53.797 54.000 0.055 0.000 0.834 98 D CB 0.531 41.385 40.800 0.091 0.000 0.985 98 D HN 0.837 nan 8.370 nan 0.000 0.504 99 A N 0.231 123.059 122.820 0.014 0.000 2.594 99 A HA 0.707 5.028 4.320 0.002 0.000 0.295 99 A C -1.709 175.893 177.584 0.030 0.000 1.071 99 A CA -0.673 51.367 52.037 0.005 0.000 0.685 99 A CB 1.179 20.168 19.000 -0.019 0.000 1.285 99 A HN 0.080 nan 8.150 nan 0.000 0.405 100 I N 1.022 121.607 120.570 0.026 0.000 2.436 100 I HA 0.545 4.716 4.170 0.002 0.000 0.289 100 I C 0.638 176.778 176.117 0.039 0.000 1.010 100 I CA -0.295 61.026 61.300 0.035 0.000 1.098 100 I CB 2.349 40.370 38.000 0.035 0.000 1.266 100 I HN 0.776 nan 8.210 nan 0.000 0.434 101 G N 3.473 112.316 108.800 0.072 0.000 2.377 101 G HA2 0.300 4.262 3.960 0.002 0.000 0.316 101 G HA3 0.300 4.262 3.960 0.002 0.000 0.316 101 G C -1.036 173.909 174.900 0.076 0.000 1.115 101 G CA -0.271 44.884 45.100 0.091 0.000 0.952 101 G HN 0.680 nan 8.290 nan 0.000 0.441 102 H N 2.631 121.727 119.070 0.043 0.000 2.787 102 H HA 0.341 4.899 4.556 0.003 0.000 0.275 102 H C 0.109 175.534 175.328 0.162 0.000 1.183 102 H CA -0.574 55.544 56.048 0.117 0.000 1.290 102 H CB 0.775 30.645 29.762 0.179 0.000 1.438 102 H HN 0.253 nan 8.280 nan 0.000 0.487 103 V N 6.514 126.545 119.914 0.194 0.000 2.421 103 V HA -0.013 4.108 4.120 0.002 0.000 0.271 103 V C 0.155 176.392 176.094 0.238 0.000 1.031 103 V CA -0.112 62.294 62.300 0.177 0.000 1.032 103 V CB 0.589 32.467 31.823 0.092 0.000 1.009 103 V HN 0.465 nan 8.190 nan 0.000 0.477 104 V N 6.962 126.991 119.914 0.191 0.000 2.417 104 V HA 0.525 4.646 4.120 0.002 0.000 0.291 104 V C 0.433 176.519 176.094 -0.014 0.000 1.024 104 V CA -1.000 61.354 62.300 0.091 0.000 0.861 104 V CB 1.540 33.376 31.823 0.021 0.000 0.985 104 V HN 0.997 nan 8.190 nan 0.000 0.436 105 R N 5.194 125.629 120.500 -0.108 0.000 2.522 105 R HA 0.161 4.502 4.340 0.002 0.000 0.284 105 R C -0.514 175.628 176.300 -0.263 0.000 1.032 105 R CA 0.320 56.207 56.100 -0.355 0.000 1.049 105 R CB 0.203 30.167 30.300 -0.559 0.000 0.956 105 R HN 0.824 nan 8.270 nan 0.000 0.422 106 C N 6.739 125.846 119.300 -0.321 0.000 2.624 106 C HA 0.383 4.844 4.460 0.002 0.000 0.263 106 C C -0.973 173.791 174.990 -0.376 0.000 1.587 106 C CA -0.701 58.257 59.018 -0.101 0.000 1.718 106 C CB -1.719 26.017 27.740 -0.007 0.000 3.050 106 C HN 0.799 nan 8.230 nan 0.000 0.517 107 F N -1.060 118.660 119.950 -0.384 0.000 3.168 107 F HA 0.820 5.348 4.527 0.002 0.000 0.330 107 F C -0.236 175.360 175.800 -0.339 0.000 1.220 107 F CA -1.311 56.349 58.000 -0.567 0.000 0.960 107 F CB 0.409 39.248 39.000 -0.269 0.000 1.501 107 F HN -0.167 nan 8.300 nan 0.000 0.521 123 D N -0.409 119.929 120.400 -0.103 0.000 2.277 123 D HA 0.033 4.675 4.640 0.002 0.000 0.209 123 D C 0.994 177.265 176.300 -0.048 0.000 0.970 123 D CA 1.116 55.073 54.000 -0.071 0.000 0.874 123 D CB 0.213 40.972 40.800 -0.069 0.000 0.982 123 D HN 0.385 nan 8.370 nan 0.000 0.504 124 D N 1.214 121.585 120.400 -0.047 0.000 2.077 124 D HA -0.102 4.540 4.640 0.002 0.000 0.196 124 D C 2.055 178.371 176.300 0.027 0.000 0.986 124 D CA 0.624 54.622 54.000 -0.003 0.000 0.829 124 D CB -0.223 40.578 40.800 0.002 0.000 0.983 124 D HN 0.107 nan 8.370 nan 0.000 0.453 125 I N 1.201 121.743 120.570 -0.046 0.000 2.132 125 I HA -0.353 3.818 4.170 0.002 0.000 0.238 125 I C 1.889 177.988 176.117 -0.030 0.000 1.012 125 I CA 1.667 62.883 61.300 -0.140 0.000 1.288 125 I CB -0.531 37.309 38.000 -0.266 0.000 0.997 125 I HN 0.036 nan 8.210 nan 0.000 0.402 126 D N 0.380 120.756 120.400 -0.040 0.000 2.221 126 D HA -0.135 4.506 4.640 0.002 0.000 0.204 126 D C 2.130 178.436 176.300 0.010 0.000 0.982 126 D CA 1.531 55.521 54.000 -0.017 0.000 0.857 126 D CB -0.143 40.636 40.800 -0.035 0.000 0.934 126 D HN 0.382 nan 8.370 nan 0.000 0.475 127 T N 0.643 115.211 114.554 0.023 0.000 2.821 127 T HA -0.056 4.295 4.350 0.002 0.000 0.267 127 T C 1.992 176.722 174.700 0.050 0.000 1.046 127 T CA 0.311 62.428 62.100 0.029 0.000 1.139 127 T CB 0.266 69.152 68.868 0.030 0.000 0.871 127 T HN 0.105 nan 8.240 nan 0.000 0.454 128 I N 1.997 122.639 120.570 0.120 0.000 2.141 128 I HA -0.089 4.082 4.170 0.002 0.000 0.236 128 I C 2.288 178.482 176.117 0.130 0.000 1.071 128 I CA 1.113 62.512 61.300 0.165 0.000 1.345 128 I CB -1.315 36.918 38.000 0.388 0.000 1.066 128 I HN 0.177 nan 8.210 nan 0.000 0.406 129 N N 0.991 119.786 118.700 0.157 0.000 2.069 129 N HA -0.240 4.501 4.740 0.002 0.000 0.196 129 N C 1.934 177.466 175.510 0.037 0.000 1.024 129 N CA 2.463 55.570 53.050 0.096 0.000 0.869 129 N CB -0.873 37.652 38.487 0.064 0.000 1.035 129 N HN 0.522 nan 8.380 nan 0.000 0.434 130 T N -0.344 114.220 114.554 0.016 0.000 2.951 130 T HA -0.022 4.329 4.350 0.002 0.000 0.268 130 T C 1.470 176.155 174.700 -0.026 0.000 1.073 130 T CA 0.744 62.839 62.100 -0.009 0.000 1.134 130 T CB 0.047 68.905 68.868 -0.016 0.000 0.884 130 T HN 0.066 nan 8.240 nan 0.000 0.479 131 E N 1.593 121.770 120.200 -0.037 0.000 2.051 131 E HA -0.043 4.308 4.350 0.002 0.000 0.192 131 E C 2.330 178.878 176.600 -0.085 0.000 0.991 131 E CA 1.147 57.494 56.400 -0.089 0.000 0.799 131 E CB -0.540 29.067 29.700 -0.155 0.000 0.748 131 E HN 0.572 nan 8.360 nan 0.000 0.449 132 L N 0.520 121.717 121.223 -0.043 0.000 2.046 132 L HA -0.144 4.198 4.340 0.002 0.000 0.208 132 L C 2.592 179.466 176.870 0.006 0.000 1.077 132 L CA 1.288 56.128 54.840 0.001 0.000 0.747 132 L CB -0.689 41.404 42.059 0.057 0.000 0.896 132 L HN 0.044 nan 8.230 nan 0.000 0.432 133 A N -0.088 122.727 122.820 -0.007 0.000 2.015 133 A HA -0.164 4.157 4.320 0.002 0.000 0.219 133 A C 2.240 179.809 177.584 -0.024 0.000 1.163 133 A CA 1.345 53.367 52.037 -0.024 0.000 0.646 133 A CB -0.516 18.463 19.000 -0.035 0.000 0.806 133 A HN 0.330 nan 8.150 nan 0.000 0.448 134 L N -0.515 120.693 121.223 -0.026 0.000 2.072 134 L HA 0.017 4.359 4.340 0.002 0.000 0.205 134 L C 2.685 179.549 176.870 -0.010 0.000 1.079 134 L CA 1.888 56.713 54.840 -0.025 0.000 0.752 134 L CB -0.561 41.476 42.059 -0.036 0.000 0.906 134 L HN 0.321 nan 8.230 nan 0.000 0.436 135 A N -0.797 122.020 122.820 -0.006 0.000 1.902 135 A HA -0.219 4.103 4.320 0.002 0.000 0.217 135 A C 1.993 179.621 177.584 0.074 0.000 1.181 135 A CA 1.870 53.921 52.037 0.023 0.000 0.623 135 A CB -0.829 18.182 19.000 0.018 0.000 0.818 135 A HN 0.484 nan 8.150 nan 0.000 0.443 136 D N -0.422 120.033 120.400 0.091 0.000 2.123 136 D HA -0.146 4.496 4.640 0.002 0.000 0.196 136 D C 1.810 178.162 176.300 0.086 0.000 0.992 136 D CA 1.227 55.321 54.000 0.156 0.000 0.833 136 D CB -0.443 40.374 40.800 0.029 0.000 0.954 136 D HN 0.304 nan 8.370 nan 0.000 0.455 137 L N 1.192 122.418 121.223 0.006 0.000 2.043 137 L HA -0.200 4.142 4.340 0.002 0.000 0.212 137 L C 1.424 178.305 176.870 0.019 0.000 1.075 137 L CA 1.906 56.738 54.840 -0.014 0.000 0.752 137 L CB -0.656 41.387 42.059 -0.027 0.000 0.891 137 L HN -0.107 nan 8.230 nan 0.000 0.432 138 D N -0.895 119.526 120.400 0.034 0.000 2.084 138 D HA -0.135 4.506 4.640 0.002 0.000 0.194 138 D C 2.251 178.584 176.300 0.055 0.000 0.990 138 D CA 1.679 55.700 54.000 0.034 0.000 0.826 138 D CB -0.165 40.652 40.800 0.028 0.000 0.971 138 D HN 0.378 nan 8.370 nan 0.000 0.453 139 S N -0.038 115.722 115.700 0.100 0.000 2.383 139 S HA -0.180 4.292 4.470 0.002 0.000 0.229 139 S C 2.244 176.899 174.600 0.091 0.000 1.030 139 S CA 0.989 59.252 58.200 0.104 0.000 1.002 139 S CB -0.578 62.698 63.200 0.127 0.000 0.829 139 S HN 0.448 nan 8.310 nan 0.000 0.467 140 C N 2.371 121.756 119.300 0.142 0.000 2.489 140 C HA -0.037 4.424 4.460 0.002 0.000 0.279 140 C C 2.503 177.491 174.990 -0.004 0.000 1.266 140 C CA 0.825 59.882 59.018 0.064 0.000 1.707 140 C CB -1.292 26.445 27.740 -0.006 0.000 2.059 140 C HN 0.611 nan 8.230 nan 0.000 0.481 141 E N 0.156 120.356 120.200 0.000 0.000 2.058 141 E HA -0.225 4.126 4.350 0.002 0.000 0.194 141 E C 2.472 179.072 176.600 -0.000 0.000 0.997 141 E CA 1.263 57.658 56.400 -0.007 0.000 0.801 141 E CB -0.325 29.372 29.700 -0.005 0.000 0.746 141 E HN 0.595 nan 8.360 nan 0.000 0.450 142 R N 0.331 120.838 120.500 0.011 0.000 2.103 142 R HA -0.159 4.183 4.340 0.002 0.000 0.242 142 R C 2.375 178.689 176.300 0.024 0.000 1.142 142 R CA 1.293 57.405 56.100 0.020 0.000 0.960 142 R CB -0.327 29.991 30.300 0.030 0.000 0.858 142 R HN 0.150 nan 8.270 nan 0.000 0.439 143 A N 0.830 123.656 122.820 0.010 0.000 1.969 143 A HA -0.113 4.208 4.320 0.002 0.000 0.218 143 A C 2.095 179.681 177.584 0.003 0.000 1.169 143 A CA 1.015 53.058 52.037 0.010 0.000 0.635 143 A CB -0.379 18.541 19.000 -0.134 0.000 0.810 143 A HN 0.203 nan 8.150 nan 0.000 0.445 144 I N -0.956 119.605 120.570 -0.016 0.000 2.163 144 I HA -0.330 3.841 4.170 0.002 0.000 0.243 144 I C 2.778 178.898 176.117 0.006 0.000 1.085 144 I CA 1.858 63.152 61.300 -0.010 0.000 1.347 144 I CB -0.370 37.618 38.000 -0.020 0.000 1.044 144 I HN 0.433 nan 8.210 nan 0.000 0.408 145 Q N 0.814 120.619 119.800 0.008 0.000 2.062 145 Q HA -0.256 4.085 4.340 0.002 0.000 0.209 145 Q C 2.338 178.350 176.000 0.021 0.000 0.996 145 Q CA 2.018 57.829 55.803 0.013 0.000 0.859 145 Q CB -0.072 28.674 28.738 0.013 0.000 0.920 145 Q HN 0.307 nan 8.270 nan 0.000 0.415 146 R N -0.604 119.914 120.500 0.031 0.000 2.152 146 R HA -0.090 4.252 4.340 0.002 0.000 0.232 146 R C 2.141 178.466 176.300 0.042 0.000 1.117 146 R CA 1.097 57.220 56.100 0.039 0.000 0.981 146 R CB -0.078 30.256 30.300 0.055 0.000 0.870 146 R HN 0.315 nan 8.270 nan 0.000 0.451 147 L N -0.543 120.706 121.223 0.044 0.000 2.168 147 L HA -0.039 4.302 4.340 0.002 0.000 0.203 147 L C 2.361 179.250 176.870 0.033 0.000 1.078 147 L CA 0.601 55.470 54.840 0.047 0.000 0.780 147 L CB -0.342 41.749 42.059 0.053 0.000 0.939 147 L HN 0.046 nan 8.230 nan 0.000 0.451 148 Q N 0.741 120.555 119.800 0.023 0.000 1.991 148 Q HA -0.347 3.995 4.340 0.002 0.000 0.213 148 Q C 2.196 178.208 176.000 0.019 0.000 1.022 148 Q CA 2.502 58.315 55.803 0.017 0.000 0.877 148 Q CB -0.119 28.626 28.738 0.011 0.000 0.970 148 Q HN 0.151 nan 8.270 nan 0.000 0.414 149 K N -0.424 119.987 120.400 0.019 0.000 2.113 149 K HA -0.171 4.151 4.320 0.002 0.000 0.208 149 K C 2.049 178.661 176.600 0.020 0.000 1.047 149 K CA 1.488 57.785 56.287 0.017 0.000 0.928 149 K CB -0.014 32.495 32.500 0.016 0.000 0.716 149 K HN 0.049 nan 8.250 nan 0.000 0.446 150 R N -1.302 119.213 120.500 0.025 0.000 2.161 150 R HA 0.097 4.438 4.340 0.002 0.000 0.213 150 R C 1.730 178.048 176.300 0.029 0.000 1.055 150 R CA 0.850 56.966 56.100 0.027 0.000 0.996 150 R CB 0.173 30.493 30.300 0.033 0.000 0.901 150 R HN 0.154 nan 8.270 nan 0.000 0.456 151 A N 0.210 123.048 122.820 0.031 0.000 2.178 151 A HA 0.018 4.339 4.320 0.002 0.000 0.211 151 A C 1.737 179.336 177.584 0.025 0.000 1.157 151 A CA 0.427 52.483 52.037 0.032 0.000 0.780 151 A CB 0.035 19.058 19.000 0.038 0.000 0.828 151 A HN -0.016 nan 8.150 nan 0.000 0.476 152 K N 0.155 120.568 120.400 0.020 0.000 2.228 152 K HA -0.042 4.279 4.320 0.002 0.000 0.202 152 K C 1.142 177.750 176.600 0.014 0.000 1.051 152 K CA 1.027 57.323 56.287 0.016 0.000 0.960 152 K CB -0.171 32.336 32.500 0.013 0.000 0.743 152 K HN 0.388 nan 8.250 nan 0.000 0.458 153 G N -0.252 108.557 108.800 0.015 0.000 4.125 153 G HA2 0.301 4.263 3.960 0.002 0.000 0.301 153 G HA3 0.301 4.263 3.960 0.002 0.000 0.301 153 G C 0.480 175.389 174.900 0.014 0.000 1.273 153 G CA 0.073 45.181 45.100 0.013 0.000 1.095 153 G HN 0.278 nan 8.290 nan 0.000 0.582 154 G N 0.537 109.346 108.800 0.015 0.000 2.249 154 G HA2 -0.279 3.683 3.960 0.002 0.000 0.273 154 G HA3 -0.279 3.683 3.960 0.002 0.000 0.273 154 G C 0.056 174.967 174.900 0.018 0.000 1.036 154 G CA 0.279 45.388 45.100 0.015 0.000 0.824 154 G HN 0.651 nan 8.290 nan 0.000 0.504 155 D N -0.772 119.642 120.400 0.022 0.000 2.304 155 D HA 0.509 5.150 4.640 0.002 0.000 0.250 155 D C 1.177 177.497 176.300 0.035 0.000 1.107 155 D CA -0.486 53.530 54.000 0.027 0.000 0.885 155 D CB 1.158 41.977 40.800 0.031 0.000 1.192 155 D HN 0.132 nan 8.370 nan 0.000 0.436 156 K N 2.004 122.424 120.400 0.033 0.000 2.121 156 K HA -0.033 4.288 4.320 0.002 0.000 0.203 156 K C 1.726 178.365 176.600 0.065 0.000 1.041 156 K CA 1.027 57.337 56.287 0.040 0.000 0.969 156 K CB 0.013 32.525 32.500 0.019 0.000 0.799 156 K HN 0.503 nan 8.250 nan 0.000 0.456 157 E N 0.189 120.424 120.200 0.059 0.000 2.204 157 E HA -0.140 4.212 4.350 0.002 0.000 0.195 157 E C 1.574 178.255 176.600 0.135 0.000 0.990 157 E CA 1.420 57.871 56.400 0.086 0.000 0.821 157 E CB -0.331 29.404 29.700 0.058 0.000 0.750 157 E HN 0.276 nan 8.360 nan 0.000 0.477 158 A N 1.055 123.937 122.820 0.103 0.000 1.969 158 A HA -0.121 4.201 4.320 0.002 0.000 0.218 158 A C 2.168 179.820 177.584 0.114 0.000 1.169 158 A CA 1.434 53.535 52.037 0.105 0.000 0.635 158 A CB -0.441 18.604 19.000 0.074 0.000 0.810 158 A HN 0.193 nan 8.150 nan 0.000 0.445 159 K N -1.596 118.875 120.400 0.118 0.000 2.057 159 K HA -0.122 4.199 4.320 0.002 0.000 0.206 159 K C 1.736 178.441 176.600 0.175 0.000 1.050 159 K CA 1.334 57.691 56.287 0.116 0.000 0.935 159 K CB -0.302 32.257 32.500 0.098 0.000 0.715 159 K HN 0.413 nan 8.250 nan 0.000 0.439 160 F N 2.360 122.327 119.950 0.028 0.000 2.026 160 F HA -0.237 4.292 4.527 0.002 0.000 0.296 160 F C 2.213 178.039 175.800 0.043 0.000 1.133 160 F CA 1.809 59.828 58.000 0.031 0.000 1.188 160 F CB -0.530 38.490 39.000 0.033 0.000 0.968 160 F HN 0.104 nan 8.300 nan 0.000 0.476 161 E N 0.083 120.349 120.200 0.110 0.000 2.085 161 E HA -0.242 4.109 4.350 0.002 0.000 0.194 161 E C 2.488 179.073 176.600 -0.026 0.000 0.994 161 E CA 1.249 57.666 56.400 0.028 0.000 0.801 161 E CB -0.423 29.369 29.700 0.154 0.000 0.743 161 E HN 0.412 nan 8.360 nan 0.000 0.453 162 L N 0.636 121.864 121.223 0.009 0.000 1.956 162 L HA -0.283 4.058 4.340 0.002 0.000 0.216 162 L C 2.673 179.510 176.870 -0.055 0.000 1.073 162 L CA 2.190 57.023 54.840 -0.012 0.000 0.762 162 L CB -0.840 41.228 42.059 0.014 0.000 0.889 162 L HN 0.320 nan 8.230 nan 0.000 0.433 163 S N -0.673 114.992 115.700 -0.059 0.000 2.381 163 S HA -0.236 4.236 4.470 0.002 0.000 0.230 163 S C 1.819 176.322 174.600 -0.161 0.000 1.052 163 S CA 2.116 60.261 58.200 -0.093 0.000 1.068 163 S CB -1.255 61.908 63.200 -0.062 0.000 0.918 163 S HN 0.305 nan 8.310 nan 0.000 0.448 164 V N 1.792 121.552 119.914 -0.257 0.000 2.407 164 V HA -0.122 3.999 4.120 0.002 0.000 0.248 164 V C 2.751 178.751 176.094 -0.157 0.000 1.055 164 V CA 1.918 64.070 62.300 -0.246 0.000 1.049 164 V CB -0.836 30.810 31.823 -0.296 0.000 0.662 164 V HN 0.469 nan 8.190 nan 0.000 0.455 165 M N -0.578 118.945 119.600 -0.127 0.000 2.296 165 M HA -0.075 4.407 4.480 0.002 0.000 0.265 165 M C 2.188 178.426 176.300 -0.105 0.000 1.064 165 M CA 1.284 56.516 55.300 -0.114 0.000 1.109 165 M CB -1.070 31.474 32.600 -0.093 0.000 1.396 165 M HN 0.406 nan 8.290 nan 0.000 0.430 166 E N 0.513 120.658 120.200 -0.090 0.000 2.047 166 E HA -0.145 4.206 4.350 0.002 0.000 0.191 166 E C 1.998 178.550 176.600 -0.080 0.000 0.987 166 E CA 0.960 57.316 56.400 -0.073 0.000 0.799 166 E CB -0.293 29.372 29.700 -0.057 0.000 0.752 166 E HN 0.528 nan 8.360 nan 0.000 0.449 167 K N 0.805 121.150 120.400 -0.093 0.000 2.074 167 K HA -0.141 4.181 4.320 0.002 0.000 0.209 167 K C 2.404 178.939 176.600 -0.110 0.000 1.048 167 K CA 1.721 57.952 56.287 -0.094 0.000 0.926 167 K CB -0.337 32.104 32.500 -0.099 0.000 0.713 167 K HN 0.294 nan 8.250 nan 0.000 0.444 168 I N -1.530 118.953 120.570 -0.144 0.000 2.703 168 I HA -0.103 4.069 4.170 0.002 0.000 0.259 168 I C 2.046 178.068 176.117 -0.159 0.000 1.151 168 I CA 0.295 61.487 61.300 -0.180 0.000 1.470 168 I CB -0.340 37.489 38.000 -0.284 0.000 1.112 168 I HN -0.058 nan 8.210 nan 0.000 0.437 169 L N 3.483 124.626 121.223 -0.134 0.000 2.054 169 L HA -0.182 4.159 4.340 0.002 0.000 0.240 169 L C -0.563 176.255 176.870 -0.087 0.000 1.107 169 L CA 3.040 57.819 54.840 -0.102 0.000 0.833 169 L CB -2.144 39.870 42.059 -0.076 0.000 0.929 169 L HN 0.232 nan 8.230 nan 0.000 0.447 170 P HA -0.026 nan 4.420 nan 0.000 0.231 170 P C 1.980 179.241 177.300 -0.064 0.000 1.168 170 P CA 0.957 64.021 63.100 -0.060 0.000 0.779 170 P CB 0.050 31.720 31.700 -0.050 0.000 0.844 171 V N 0.793 120.660 119.914 -0.079 0.000 2.270 171 V HA -0.231 3.890 4.120 0.002 0.000 0.245 171 V C 2.768 178.811 176.094 -0.085 0.000 1.043 171 V CA 1.637 63.889 62.300 -0.081 0.000 1.014 171 V CB -1.369 30.397 31.823 -0.095 0.000 0.645 171 V HN -0.000 nan 8.190 nan 0.000 0.447 172 L N -0.133 121.025 121.223 -0.108 0.000 2.012 172 L HA -0.245 4.096 4.340 0.002 0.000 0.210 172 L C 2.631 179.460 176.870 -0.067 0.000 1.073 172 L CA 1.974 56.755 54.840 -0.098 0.000 0.748 172 L CB -0.891 41.093 42.059 -0.125 0.000 0.891 172 L HN 0.390 nan 8.230 nan 0.000 0.431 173 E N 0.140 120.303 120.200 -0.061 0.000 2.171 173 E HA -0.246 4.105 4.350 0.002 0.000 0.197 173 E C 1.146 177.721 176.600 -0.042 0.000 0.997 173 E CA 1.467 57.839 56.400 -0.046 0.000 0.810 173 E CB -0.273 29.402 29.700 -0.042 0.000 0.738 173 E HN 0.444 nan 8.360 nan 0.000 0.467 174 N N -0.909 117.764 118.700 -0.045 0.000 2.322 174 N HA 0.193 4.935 4.740 0.002 0.000 0.216 174 N C -0.321 175.166 175.510 -0.038 0.000 1.144 174 N CA 0.598 53.625 53.050 -0.039 0.000 0.830 174 N CB 0.819 39.283 38.487 -0.038 0.000 1.034 174 N HN 0.176 nan 8.380 nan 0.000 0.484 175 A N -1.647 121.149 122.820 -0.041 0.000 2.899 175 A HA -0.132 4.189 4.320 0.002 0.000 0.257 175 A C 0.976 178.539 177.584 -0.035 0.000 1.335 175 A CA 0.853 52.869 52.037 -0.036 0.000 0.924 175 A CB -2.099 16.884 19.000 -0.028 0.000 1.105 175 A HN 0.410 nan 8.150 nan 0.000 0.765 176 G N -1.475 107.298 108.800 -0.045 0.000 2.547 176 G HA2 0.588 4.550 3.960 0.002 0.000 0.291 176 G HA3 0.588 4.550 3.960 0.002 0.000 0.291 176 G C 0.097 174.965 174.900 -0.054 0.000 1.211 176 G CA -0.432 44.641 45.100 -0.045 0.000 0.950 176 G HN 0.419 nan 8.290 nan 0.000 0.504 177 M N 0.827 120.400 119.600 -0.046 0.000 2.238 177 M HA 0.293 4.774 4.480 0.002 0.000 0.350 177 M C 1.166 177.419 176.300 -0.079 0.000 1.138 177 M CA -0.407 54.863 55.300 -0.049 0.000 1.040 177 M CB 1.657 34.247 32.600 -0.015 0.000 1.639 177 M HN 0.433 nan 8.290 nan 0.000 0.451 178 I N 2.148 122.645 120.570 -0.122 0.000 2.335 178 I HA -0.310 3.861 4.170 0.002 0.000 0.251 178 I C 2.438 178.501 176.117 -0.090 0.000 1.129 178 I CA 1.292 62.497 61.300 -0.158 0.000 1.402 178 I CB -0.450 37.386 38.000 -0.273 0.000 1.069 178 I HN 0.740 nan 8.210 nan 0.000 0.424 179 R N 1.166 121.634 120.500 -0.053 0.000 2.303 179 R HA -0.147 4.195 4.340 0.002 0.000 0.225 179 R C 1.745 178.030 176.300 -0.026 0.000 1.114 179 R CA 1.734 57.817 56.100 -0.028 0.000 1.007 179 R CB -0.466 29.827 30.300 -0.013 0.000 0.861 179 R HN 0.447 nan 8.270 nan 0.000 0.471 180 S N -0.667 115.013 115.700 -0.033 0.000 2.559 180 S HA 0.195 4.667 4.470 0.002 0.000 0.226 180 S C 0.350 174.930 174.600 -0.034 0.000 1.000 180 S CA -0.622 57.563 58.200 -0.025 0.000 0.948 180 S CB 0.618 63.806 63.200 -0.019 0.000 0.870 180 S HN 0.046 nan 8.310 nan 0.000 0.497 181 V N 2.649 122.534 119.914 -0.048 0.000 2.488 181 V HA 0.517 4.638 4.120 0.002 0.000 0.277 181 V C 1.291 177.362 176.094 -0.038 0.000 1.046 181 V CA -0.095 62.173 62.300 -0.052 0.000 0.986 181 V CB 0.752 32.529 31.823 -0.077 0.000 0.989 181 V HN 0.496 nan 8.190 nan 0.000 0.475 182 G N 5.696 114.478 108.800 -0.029 0.000 3.180 182 G HA2 0.209 4.171 3.960 0.002 0.000 0.252 182 G HA3 0.209 4.171 3.960 0.002 0.000 0.252 182 G C 0.012 174.901 174.900 -0.018 0.000 0.871 182 G CA -0.288 44.800 45.100 -0.019 0.000 1.979 182 G HN 0.432 nan 8.290 nan 0.000 0.624 183 L N 2.016 123.225 121.223 -0.024 0.000 2.456 183 L HA 0.217 4.559 4.340 0.002 0.000 0.272 183 L C 0.555 177.428 176.870 0.004 0.000 1.189 183 L CA -0.479 54.349 54.840 -0.020 0.000 0.846 183 L CB 0.948 42.990 42.059 -0.028 0.000 1.111 183 L HN 0.532 nan 8.230 nan 0.000 0.475 184 D N 2.669 123.082 120.400 0.022 0.000 2.385 184 D HA 0.158 4.799 4.640 0.002 0.000 0.254 184 D C 0.687 177.027 176.300 0.067 0.000 1.053 184 D CA -0.604 53.422 54.000 0.043 0.000 0.992 184 D CB 0.799 41.632 40.800 0.056 0.000 1.145 184 D HN 0.261 nan 8.370 nan 0.000 0.523 185 K N 0.168 120.605 120.400 0.062 0.000 2.001 185 K HA -0.192 4.130 4.320 0.002 0.000 0.214 185 K C 1.569 178.235 176.600 0.110 0.000 1.050 185 K CA 1.640 57.966 56.287 0.065 0.000 0.934 185 K CB -0.402 32.123 32.500 0.041 0.000 0.718 185 K HN 0.657 nan 8.250 nan 0.000 0.443 186 E N 0.582 120.865 120.200 0.139 0.000 2.253 186 E HA -0.241 4.111 4.350 0.002 0.000 0.202 186 E C 1.589 178.450 176.600 0.434 0.000 1.014 186 E CA 1.540 58.075 56.400 0.225 0.000 0.823 186 E CB -0.327 29.474 29.700 0.168 0.000 0.736 186 E HN 0.563 nan 8.360 nan 0.000 0.478 187 E N 0.092 120.456 120.200 0.273 0.000 2.162 187 E HA 0.151 4.502 4.350 0.002 0.000 0.193 187 E C 2.393 179.031 176.600 0.063 0.000 0.953 187 E CA -0.034 56.417 56.400 0.086 0.000 0.849 187 E CB 0.085 29.765 29.700 -0.033 0.000 0.810 187 E HN 0.127 nan 8.360 nan 0.000 0.470 188 L N 1.204 122.473 121.223 0.077 0.000 1.994 188 L HA -0.231 4.111 4.340 0.002 0.000 0.208 188 L C 2.682 179.614 176.870 0.102 0.000 1.071 188 L CA 0.952 55.839 54.840 0.079 0.000 0.745 188 L CB -0.357 41.735 42.059 0.055 0.000 0.892 188 L HN 0.160 nan 8.230 nan 0.000 0.431 189 Q N 0.224 120.085 119.800 0.102 0.000 2.103 189 Q HA -0.297 4.044 4.340 0.002 0.000 0.213 189 Q C 2.111 178.189 176.000 0.131 0.000 1.008 189 Q CA 2.564 58.429 55.803 0.104 0.000 0.879 189 Q CB -0.534 28.270 28.738 0.111 0.000 0.946 189 Q HN 0.553 nan 8.270 nan 0.000 0.413 190 A N -0.116 122.814 122.820 0.183 0.000 2.206 190 A HA 0.024 4.346 4.320 0.002 0.000 0.211 190 A C 1.733 179.441 177.584 0.208 0.000 1.158 190 A CA 0.925 53.087 52.037 0.208 0.000 0.761 190 A CB -0.492 18.691 19.000 0.305 0.000 0.801 190 A HN 0.551 nan 8.150 nan 0.000 0.473 191 I N -5.593 115.107 120.570 0.217 0.000 4.154 191 I HA 0.236 4.408 4.170 0.002 0.000 0.334 191 I C 1.463 177.734 176.117 0.255 0.000 1.371 191 I CA 0.059 61.578 61.300 0.364 0.000 1.110 191 I CB -0.036 38.225 38.000 0.434 0.000 1.085 191 I HN 0.015 nan 8.210 nan 0.000 0.398 192 K N 1.886 122.363 120.400 0.129 0.000 2.113 192 K HA -0.202 4.119 4.320 0.002 0.000 0.208 192 K C 2.022 178.607 176.600 -0.024 0.000 1.047 192 K CA 1.781 58.104 56.287 0.060 0.000 0.928 192 K CB -0.041 32.480 32.500 0.035 0.000 0.716 192 K HN 0.388 nan 8.250 nan 0.000 0.446 193 S N -0.250 115.385 115.700 -0.108 0.000 2.402 193 S HA -0.169 4.303 4.470 0.002 0.000 0.233 193 S C 1.411 175.772 174.600 -0.398 0.000 1.030 193 S CA 1.264 59.286 58.200 -0.297 0.000 1.003 193 S CB -0.226 62.685 63.200 -0.481 0.000 0.813 193 S HN 0.421 nan 8.310 nan 0.000 0.477 194 Y N 0.944 121.073 120.300 -0.284 0.000 2.466 194 Y HA 0.320 4.871 4.550 0.002 0.000 0.272 194 Y C 1.147 176.758 175.900 -0.482 0.000 1.169 194 Y CA 0.057 57.855 58.100 -0.503 0.000 1.285 194 Y CB -0.231 37.626 38.460 -1.004 0.000 1.078 194 Y HN 0.241 nan 8.280 nan 0.000 0.523 195 N N 0.174 118.779 118.700 -0.158 0.000 2.727 195 N HA -0.246 4.495 4.740 0.002 0.000 0.249 195 N C -1.072 174.442 175.510 0.007 0.000 1.048 195 N CA 0.113 53.131 53.050 -0.054 0.000 0.714 195 N CB -1.774 36.690 38.487 -0.039 0.000 0.959 195 N HN 0.092 nan 8.380 nan 0.000 0.544 196 F N 0.843 120.845 119.950 0.088 0.000 2.602 196 F HA 0.012 4.540 4.527 0.002 0.000 0.385 196 F C 1.988 177.815 175.800 0.044 0.000 1.063 196 F CA -0.122 57.912 58.000 0.057 0.000 1.233 196 F CB 0.298 39.320 39.000 0.038 0.000 1.067 196 F HN 0.149 nan 8.300 nan 0.000 0.564 197 L N 1.801 123.187 121.223 0.271 0.000 2.131 197 L HA -0.193 4.149 4.340 0.002 0.000 0.210 197 L C 2.178 179.127 176.870 0.132 0.000 1.092 197 L CA 1.758 56.700 54.840 0.169 0.000 0.759 197 L CB -0.983 41.165 42.059 0.149 0.000 0.903 197 L HN 0.758 nan 8.230 nan 0.000 0.435 198 T N -3.606 111.015 114.554 0.112 0.000 3.129 198 T HA 0.106 4.458 4.350 0.002 0.000 0.251 198 T C 1.555 176.271 174.700 0.028 0.000 1.117 198 T CA 0.107 62.232 62.100 0.043 0.000 1.034 198 T CB 0.046 68.905 68.868 -0.015 0.000 0.968 198 T HN 0.219 nan 8.240 nan 0.000 0.526 199 L N -0.380 120.888 121.223 0.074 0.000 2.529 199 L HA 0.319 4.661 4.340 0.002 0.000 0.223 199 L C 0.883 177.782 176.870 0.050 0.000 1.113 199 L CA -0.013 54.865 54.840 0.062 0.000 0.861 199 L CB 0.053 42.183 42.059 0.117 0.000 1.012 199 L HN 0.114 nan 8.230 nan 0.000 0.461 200 K N 1.607 122.043 120.400 0.059 0.000 2.412 200 K HA 0.131 4.452 4.320 0.002 0.000 0.284 200 K C -2.213 174.393 176.600 0.009 0.000 1.046 200 K CA -1.773 54.536 56.287 0.037 0.000 0.999 200 K CB 0.373 32.904 32.500 0.052 0.000 0.941 200 K HN -0.169 nan 8.250 nan 0.000 0.474 201 P HA -0.103 nan 4.420 nan 0.000 0.264 201 P C -0.962 176.317 177.300 -0.035 0.000 1.173 201 P CA 0.537 63.618 63.100 -0.032 0.000 0.761 201 P CB 0.529 32.200 31.700 -0.049 0.000 0.794 202 T N 3.442 117.956 114.554 -0.067 0.000 2.952 202 T HA 0.657 5.009 4.350 0.002 0.000 0.305 202 T C -0.265 174.315 174.700 -0.200 0.000 1.064 202 T CA -0.648 61.380 62.100 -0.121 0.000 1.008 202 T CB 0.847 69.622 68.868 -0.154 0.000 1.078 202 T HN 0.352 nan 8.240 nan 0.000 0.459 203 M N 1.177 120.664 119.600 -0.189 0.000 2.530 203 M HA 0.721 5.202 4.480 0.002 0.000 0.307 203 M C -1.800 174.370 176.300 -0.217 0.000 1.161 203 M CA -1.096 54.106 55.300 -0.163 0.000 0.903 203 M CB 1.696 34.295 32.600 -0.003 0.000 1.711 203 M HN 0.377 nan 8.290 nan 0.000 0.451 204 Y N 2.376 122.729 120.300 0.088 0.000 2.326 204 Y HA 0.523 5.074 4.550 0.002 0.000 0.337 204 Y C 0.012 175.963 175.900 0.084 0.000 1.023 204 Y CA -0.906 57.249 58.100 0.092 0.000 1.143 204 Y CB 1.041 39.523 38.460 0.038 0.000 1.183 204 Y HN 0.541 nan 8.280 nan 0.000 0.485 205 I N 3.969 124.683 120.570 0.241 0.000 2.322 205 I HA 0.302 4.473 4.170 0.002 0.000 0.292 205 I C 0.142 176.344 176.117 0.140 0.000 1.060 205 I CA -0.504 60.891 61.300 0.158 0.000 1.309 205 I CB 0.453 38.525 38.000 0.120 0.000 1.415 205 I HN 0.653 nan 8.210 nan 0.000 0.492 206 A N 6.230 129.108 122.820 0.097 0.000 2.366 206 A HA 0.235 4.557 4.320 0.002 0.000 0.322 206 A C 0.278 177.872 177.584 0.017 0.000 1.397 206 A CA -0.529 51.534 52.037 0.044 0.000 0.984 206 A CB -0.098 18.905 19.000 0.006 0.000 1.149 206 A HN 0.689 nan 8.150 nan 0.000 0.540 207 N N 2.436 121.170 118.700 0.056 0.000 2.406 207 N HA 0.209 4.951 4.740 0.002 0.000 0.274 207 N C 0.058 175.666 175.510 0.164 0.000 1.249 207 N CA 0.274 53.402 53.050 0.130 0.000 0.951 207 N CB 0.338 38.957 38.487 0.219 0.000 1.241 207 N HN 0.561 nan 8.380 nan 0.000 0.485 208 V N 1.264 121.195 119.914 0.028 0.000 3.093 208 V HA 0.606 4.727 4.120 0.002 0.000 0.320 208 V C 0.604 176.688 176.094 -0.016 0.000 1.093 208 V CA -1.180 61.105 62.300 -0.026 0.000 1.016 208 V CB 1.513 33.130 31.823 -0.342 0.000 1.096 208 V HN 0.364 nan 8.190 nan 0.000 0.452 209 N N 0.547 119.209 118.700 -0.063 0.000 2.447 209 N HA 0.262 5.003 4.740 0.002 0.000 0.271 209 N C 1.175 176.672 175.510 -0.022 0.000 1.226 209 N CA -0.201 52.771 53.050 -0.129 0.000 0.980 209 N CB 1.040 39.415 38.487 -0.187 0.000 1.206 209 N HN 0.836 nan 8.380 nan 0.000 0.558 210 E N -0.063 120.131 120.200 -0.011 0.000 2.187 210 E HA -0.258 4.094 4.350 0.002 0.000 0.199 210 E C 0.068 176.744 176.600 0.127 0.000 1.004 210 E CA 1.618 58.055 56.400 0.063 0.000 0.813 210 E CB -0.175 29.532 29.700 0.012 0.000 0.736 210 E HN 0.640 nan 8.360 nan 0.000 0.468 211 D N -0.487 119.967 120.400 0.090 0.000 2.369 211 D HA 0.058 4.700 4.640 0.002 0.000 0.211 211 D C 1.167 177.571 176.300 0.173 0.000 1.077 211 D CA 0.216 54.281 54.000 0.108 0.000 0.842 211 D CB 0.278 41.105 40.800 0.044 0.000 0.947 211 D HN 0.092 nan 8.370 nan 0.000 0.509 212 G N -0.394 108.504 108.800 0.164 0.000 3.949 212 G HA2 0.180 4.141 3.960 0.002 0.000 0.295 212 G HA3 0.180 4.141 3.960 0.002 0.000 0.295 212 G C -0.234 174.619 174.900 -0.078 0.000 1.286 212 G CA -0.455 44.652 45.100 0.011 0.000 1.171 212 G HN 0.143 nan 8.290 nan 0.000 0.586 213 F N 0.333 120.291 119.950 0.014 0.000 2.695 213 F HA 0.199 4.727 4.527 0.002 0.000 0.303 213 F C 1.990 177.803 175.800 0.022 0.000 1.091 213 F CA 0.155 58.168 58.000 0.021 0.000 1.300 213 F CB 0.732 39.743 39.000 0.017 0.000 1.071 213 F HN 0.351 nan 8.300 nan 0.000 0.578 214 E N -1.523 118.769 120.200 0.153 0.000 2.879 214 E HA 0.024 4.376 4.350 0.002 0.000 0.206 214 E C 1.292 177.929 176.600 0.061 0.000 0.969 214 E CA 0.390 56.847 56.400 0.096 0.000 1.496 214 E CB -0.805 28.948 29.700 0.088 0.000 1.454 214 E HN 0.150 nan 8.360 nan 0.000 0.750 215 N N 1.679 120.412 118.700 0.056 0.000 2.165 215 N HA -0.193 4.549 4.740 0.002 0.000 0.198 215 N C 0.515 176.047 175.510 0.038 0.000 0.999 215 N CA 1.469 54.542 53.050 0.039 0.000 0.893 215 N CB -0.162 38.342 38.487 0.028 0.000 1.025 215 N HN 0.055 nan 8.380 nan 0.000 0.456 216 N N -0.459 118.260 118.700 0.032 0.000 2.430 216 N HA 0.066 4.808 4.740 0.002 0.000 0.265 216 N C -1.888 173.676 175.510 0.090 0.000 1.100 216 N CA -1.693 51.378 53.050 0.035 0.000 0.961 216 N CB 1.263 39.743 38.487 -0.012 0.000 1.075 216 N HN 0.162 nan 8.380 nan 0.000 0.478 217 P HA -0.091 nan 4.420 nan 0.000 0.217 217 P C 0.891 178.307 177.300 0.193 0.000 1.154 217 P CA 1.170 64.372 63.100 0.170 0.000 0.841 217 P CB 0.105 31.922 31.700 0.195 0.000 0.788 218 Y N 0.815 121.090 120.300 -0.041 0.000 2.030 218 Y HA -0.191 4.360 4.550 0.002 0.000 0.274 218 Y C 2.699 178.554 175.900 -0.075 0.000 1.153 218 Y CA 0.877 58.937 58.100 -0.066 0.000 1.115 218 Y CB -2.111 36.304 38.460 -0.075 0.000 0.969 218 Y HN -0.154 nan 8.280 nan 0.000 0.488 219 L N 0.404 121.701 121.223 0.124 0.000 2.051 219 L HA -0.253 4.089 4.340 0.002 0.000 0.214 219 L C 1.821 178.698 176.870 0.013 0.000 1.076 219 L CA 2.277 57.132 54.840 0.025 0.000 0.758 219 L CB -0.769 41.279 42.059 -0.019 0.000 0.890 219 L HN 0.123 nan 8.230 nan 0.000 0.433 220 D N -0.151 120.266 120.400 0.028 0.000 2.149 220 D HA -0.235 4.407 4.640 0.002 0.000 0.198 220 D C 2.251 178.541 176.300 -0.017 0.000 0.990 220 D CA 1.708 55.714 54.000 0.011 0.000 0.839 220 D CB -0.279 40.532 40.800 0.019 0.000 0.948 220 D HN 0.583 nan 8.370 nan 0.000 0.460 221 R N 0.891 121.369 120.500 -0.036 0.000 2.193 221 R HA -0.023 4.318 4.340 0.002 0.000 0.213 221 R C 1.729 177.962 176.300 -0.111 0.000 1.055 221 R CA 0.640 56.693 56.100 -0.078 0.000 0.995 221 R CB -0.108 30.124 30.300 -0.114 0.000 0.893 221 R HN 0.038 nan 8.270 nan 0.000 0.459 222 V N 1.928 121.771 119.914 -0.117 0.000 2.379 222 V HA -0.091 4.030 4.120 0.002 0.000 0.243 222 V C 2.344 178.354 176.094 -0.140 0.000 1.035 222 V CA 1.612 63.791 62.300 -0.202 0.000 1.035 222 V CB -0.426 31.267 31.823 -0.218 0.000 0.673 222 V HN 0.369 nan 8.190 nan 0.000 0.457 223 R N 0.587 121.056 120.500 -0.052 0.000 2.159 223 R HA -0.215 4.127 4.340 0.002 0.000 0.237 223 R C 2.127 178.421 176.300 -0.010 0.000 1.131 223 R CA 1.700 57.799 56.100 -0.001 0.000 0.982 223 R CB -0.432 29.879 30.300 0.019 0.000 0.868 223 R HN 0.625 nan 8.270 nan 0.000 0.453 224 E N 1.584 121.762 120.200 -0.036 0.000 2.007 224 E HA -0.198 4.153 4.350 0.002 0.000 0.194 224 E C 1.901 178.476 176.600 -0.043 0.000 0.999 224 E CA 1.480 57.858 56.400 -0.037 0.000 0.811 224 E CB -0.032 29.638 29.700 -0.050 0.000 0.762 224 E HN 0.292 nan 8.360 nan 0.000 0.450 225 I N 1.237 121.758 120.570 -0.083 0.000 2.045 225 I HA -0.298 3.873 4.170 0.002 0.000 0.233 225 I C 2.614 178.721 176.117 -0.016 0.000 1.048 225 I CA 1.106 62.356 61.300 -0.084 0.000 1.313 225 I CB -0.883 37.008 38.000 -0.182 0.000 1.043 225 I HN 0.224 nan 8.210 nan 0.000 0.393 226 A N 1.167 123.986 122.820 -0.001 0.000 1.670 226 A HA -0.454 3.868 4.320 0.002 0.000 0.312 226 A C 2.341 179.986 177.584 0.101 0.000 3.495 226 A CA 3.675 55.805 52.037 0.155 0.000 0.917 226 A CB -1.724 17.359 19.000 0.137 0.000 0.783 226 A HN 0.641 nan 8.150 nan 0.000 0.530 227 A N -2.276 120.576 122.820 0.053 0.000 2.168 227 A HA 0.052 4.373 4.320 0.002 0.000 0.215 227 A C 1.997 179.599 177.584 0.030 0.000 1.152 227 A CA 1.970 54.032 52.037 0.041 0.000 0.716 227 A CB -0.273 18.744 19.000 0.028 0.000 0.794 227 A HN 0.636 nan 8.150 nan 0.000 0.465 228 K N -1.329 119.087 120.400 0.026 0.000 2.370 228 K HA 0.120 4.441 4.320 0.002 0.000 0.194 228 K C 1.602 178.217 176.600 0.026 0.000 1.070 228 K CA 0.341 56.639 56.287 0.018 0.000 0.998 228 K CB 0.257 32.760 32.500 0.006 0.000 0.911 228 K HN 0.371 nan 8.250 nan 0.000 0.533 229 E N 0.015 120.244 120.200 0.048 0.000 2.209 229 E HA -0.130 4.222 4.350 0.002 0.000 0.196 229 E C 0.857 177.486 176.600 0.049 0.000 0.993 229 E CA 1.486 57.926 56.400 0.067 0.000 0.819 229 E CB 0.009 29.797 29.700 0.147 0.000 0.745 229 E HN 0.453 nan 8.360 nan 0.000 0.477 230 G N -1.097 107.732 108.800 0.048 0.000 2.159 230 G HA2 -0.301 3.661 3.960 0.002 0.000 0.256 230 G HA3 -0.301 3.661 3.960 0.002 0.000 0.256 230 G C 0.226 175.151 174.900 0.041 0.000 0.977 230 G CA 0.282 45.404 45.100 0.035 0.000 0.652 230 G HN 0.590 nan 8.290 nan 0.000 0.531 231 A N -0.594 122.266 122.820 0.067 0.000 2.279 231 A HA 0.840 5.161 4.320 0.002 0.000 0.303 231 A C 0.678 178.309 177.584 0.079 0.000 1.108 231 A CA 0.054 52.123 52.037 0.053 0.000 0.830 231 A CB 1.339 20.365 19.000 0.043 0.000 1.106 231 A HN 1.082 nan 8.150 nan 0.000 0.493 232 V N 0.559 120.505 119.914 0.052 0.000 3.003 232 V HA 0.403 4.524 4.120 0.002 0.000 0.305 232 V C -0.115 176.055 176.094 0.127 0.000 1.078 232 V CA 0.020 62.366 62.300 0.077 0.000 1.083 232 V CB 1.383 33.240 31.823 0.058 0.000 1.039 232 V HN 0.626 nan 8.190 nan 0.000 0.481 233 V N 3.259 123.252 119.914 0.132 0.000 2.668 233 V HA 0.372 4.493 4.120 0.002 0.000 0.304 233 V C -0.646 175.523 176.094 0.126 0.000 1.071 233 V CA -0.631 61.766 62.300 0.162 0.000 0.894 233 V CB 2.004 33.920 31.823 0.155 0.000 1.008 233 V HN 0.586 nan 8.190 nan 0.000 0.425 234 V N 4.086 124.077 119.914 0.129 0.000 2.275 234 V HA 0.384 4.506 4.120 0.002 0.000 0.272 234 V C -2.299 173.853 176.094 0.097 0.000 1.028 234 V CA -2.201 60.170 62.300 0.118 0.000 0.810 234 V CB 0.980 32.873 31.823 0.117 0.000 1.043 234 V HN 0.690 nan 8.190 nan 0.000 0.453 235 P HA 0.083 nan 4.420 nan 0.000 0.256 235 P C -0.305 177.066 177.300 0.118 0.000 1.173 235 P CA 0.809 63.904 63.100 -0.009 0.000 0.768 235 P CB 1.050 32.770 31.700 0.034 0.000 0.758 236 V N 2.520 122.459 119.914 0.042 0.000 3.087 236 V HA 0.532 4.654 4.120 0.002 0.000 0.306 236 V C -1.246 174.895 176.094 0.080 0.000 1.187 236 V CA -1.077 61.313 62.300 0.151 0.000 0.999 236 V CB 2.054 33.946 31.823 0.116 0.000 1.049 236 V HN 0.629 nan 8.190 nan 0.000 0.431 237 C N 4.381 123.775 119.300 0.156 0.000 2.251 237 C HA 0.841 5.302 4.460 0.002 0.000 0.323 237 C C 1.812 176.848 174.990 0.077 0.000 1.241 237 C CA 0.283 59.361 59.018 0.101 0.000 1.601 237 C CB 0.103 27.942 27.740 0.164 0.000 2.251 237 C HN 1.592 nan 8.230 nan 0.000 0.488 238 A N 5.179 128.037 122.820 0.062 0.000 1.859 238 A HA -0.068 4.253 4.320 0.002 0.000 0.218 238 A C 2.374 179.976 177.584 0.031 0.000 1.209 238 A CA 2.647 54.718 52.037 0.056 0.000 0.639 238 A CB -1.191 17.858 19.000 0.081 0.000 0.835 238 A HN 1.530 nan 8.150 nan 0.000 0.450 239 A N -0.512 122.306 122.820 -0.002 0.000 1.858 239 A HA -0.090 4.231 4.320 0.002 0.000 0.216 239 A C 2.177 179.781 177.584 0.033 0.000 1.190 239 A CA 1.602 53.636 52.037 -0.005 0.000 0.617 239 A CB -0.729 18.243 19.000 -0.047 0.000 0.827 239 A HN 0.524 nan 8.150 nan 0.000 0.443 240 I N -0.341 120.264 120.570 0.058 0.000 2.087 240 I HA -0.308 3.864 4.170 0.002 0.000 0.240 240 I C 2.479 178.656 176.117 0.101 0.000 1.054 240 I CA 1.728 63.096 61.300 0.114 0.000 1.311 240 I CB -0.405 37.668 38.000 0.122 0.000 1.024 240 I HN 0.267 nan 8.210 nan 0.000 0.402 241 E N 0.022 120.268 120.200 0.077 0.000 2.233 241 E HA -0.235 4.117 4.350 0.002 0.000 0.199 241 E C 2.177 178.789 176.600 0.019 0.000 1.004 241 E CA 1.331 57.763 56.400 0.053 0.000 0.819 241 E CB -0.359 29.367 29.700 0.043 0.000 0.738 241 E HN 0.317 nan 8.360 nan 0.000 0.478 242 S N -0.747 114.961 115.700 0.014 0.000 2.548 242 S HA -0.011 4.460 4.470 0.002 0.000 0.215 242 S C 1.553 176.133 174.600 -0.033 0.000 0.976 242 S CA 0.276 58.469 58.200 -0.012 0.000 0.908 242 S CB 0.295 63.492 63.200 -0.005 0.000 0.781 242 S HN 0.068 nan 8.310 nan 0.000 0.519 243 E N 1.600 121.783 120.200 -0.028 0.000 2.065 243 E HA 0.197 4.548 4.350 0.002 0.000 0.191 243 E C 1.702 178.175 176.600 -0.212 0.000 0.960 243 E CA 0.783 57.120 56.400 -0.105 0.000 0.824 243 E CB -0.354 29.310 29.700 -0.059 0.000 0.793 243 E HN 0.477 nan 8.360 nan 0.000 0.459 244 I N 1.141 121.627 120.570 -0.140 0.000 2.244 244 I HA -0.424 3.748 4.170 0.002 0.000 0.252 244 I C 2.272 178.321 176.117 -0.113 0.000 1.062 244 I CA 1.489 62.725 61.300 -0.107 0.000 1.342 244 I CB -0.524 37.508 38.000 0.053 0.000 1.031 244 I HN 0.193 nan 8.210 nan 0.000 0.433 245 A N 0.049 122.817 122.820 -0.086 0.000 1.877 245 A HA -0.159 4.162 4.320 0.002 0.000 0.216 245 A C 1.528 179.058 177.584 -0.090 0.000 1.186 245 A CA 1.352 53.344 52.037 -0.075 0.000 0.620 245 A CB -0.384 18.577 19.000 -0.064 0.000 0.822 245 A HN 0.501 nan 8.150 nan 0.000 0.443 246 E N 0.153 120.288 120.200 -0.109 0.000 2.360 246 E HA 0.460 4.811 4.350 0.002 0.000 0.253 246 E C -1.534 174.988 176.600 -0.129 0.000 1.189 246 E CA -0.120 56.219 56.400 -0.102 0.000 1.252 246 E CB -0.023 29.627 29.700 -0.085 0.000 1.408 246 E HN 0.498 nan 8.360 nan 0.000 0.464 247 L N 0.006 121.153 121.223 -0.126 0.000 2.493 247 L HA 0.413 4.755 4.340 0.002 0.000 0.265 247 L C -0.127 176.694 176.870 -0.082 0.000 0.954 247 L CA -1.130 53.635 54.840 -0.125 0.000 0.844 247 L CB 2.119 44.063 42.059 -0.192 0.000 1.302 247 L HN 0.016 nan 8.230 nan 0.000 0.405 248 D N 1.349 121.712 120.400 -0.062 0.000 2.423 248 D HA -0.017 4.625 4.640 0.002 0.000 0.238 248 D C 0.122 176.401 176.300 -0.034 0.000 1.142 248 D CA 0.213 54.188 54.000 -0.042 0.000 0.884 248 D CB 1.644 42.424 40.800 -0.033 0.000 1.199 248 D HN 0.606 nan 8.370 nan 0.000 0.438 249 D N 0.878 121.263 120.400 -0.025 0.000 2.403 249 D HA -0.095 4.546 4.640 0.002 0.000 0.227 249 D C 1.151 177.445 176.300 -0.009 0.000 0.995 249 D CA 0.841 54.830 54.000 -0.019 0.000 0.928 249 D CB 0.342 41.133 40.800 -0.015 0.000 0.887 249 D HN 0.341 nan 8.370 nan 0.000 0.529 250 E N -0.159 120.037 120.200 -0.008 0.000 2.413 250 E HA -0.008 4.344 4.350 0.002 0.000 0.203 250 E C 1.186 177.793 176.600 0.012 0.000 0.957 250 E CA 0.153 56.555 56.400 0.003 0.000 0.950 250 E CB 0.213 29.913 29.700 0.001 0.000 0.957 250 E HN 0.563 nan 8.360 nan 0.000 0.497 251 E N 0.800 121.001 120.200 0.001 0.000 2.494 251 E HA 0.013 4.365 4.350 0.002 0.000 0.193 251 E C 1.663 178.271 176.600 0.014 0.000 1.074 251 E CA 0.312 56.718 56.400 0.010 0.000 0.867 251 E CB 0.175 29.861 29.700 -0.022 0.000 0.924 251 E HN -0.037 nan 8.360 nan 0.000 0.502 252 K N 0.958 121.365 120.400 0.012 0.000 2.044 252 K HA -0.054 4.268 4.320 0.002 0.000 0.204 252 K C 1.944 178.608 176.600 0.106 0.000 1.045 252 K CA 0.886 57.200 56.287 0.044 0.000 0.951 252 K CB 0.169 32.676 32.500 0.011 0.000 0.738 252 K HN 0.021 nan 8.250 nan 0.000 0.443 253 V N 1.789 121.741 119.914 0.064 0.000 2.343 253 V HA -0.207 3.914 4.120 0.002 0.000 0.247 253 V C 1.783 177.919 176.094 0.070 0.000 1.051 253 V CA 1.754 64.087 62.300 0.056 0.000 1.036 253 V CB -0.417 31.424 31.823 0.031 0.000 0.654 253 V HN 0.349 nan 8.190 nan 0.000 0.451 254 E N -1.301 118.949 120.200 0.085 0.000 2.516 254 E HA -0.089 4.263 4.350 0.002 0.000 0.199 254 E C 1.628 178.315 176.600 0.145 0.000 1.069 254 E CA 0.621 57.073 56.400 0.087 0.000 0.876 254 E CB 0.043 29.789 29.700 0.078 0.000 0.843 254 E HN 0.666 nan 8.360 nan 0.000 0.530 255 F N -0.306 119.636 119.950 -0.014 0.000 2.602 255 F HA 0.139 4.668 4.527 0.003 0.000 0.284 255 F C 1.632 177.422 175.800 -0.017 0.000 1.111 255 F CA 0.227 58.218 58.000 -0.015 0.000 1.405 255 F CB 0.356 39.348 39.000 -0.014 0.000 1.121 255 F HN -0.108 nan 8.300 nan 0.000 0.603 256 L N -0.274 121.001 121.223 0.086 0.000 2.552 256 L HA -0.017 4.324 4.340 0.002 0.000 0.227 256 L C 1.966 178.809 176.870 -0.046 0.000 1.146 256 L CA 0.424 55.265 54.840 0.000 0.000 0.858 256 L CB -0.566 41.515 42.059 0.035 0.000 0.969 256 L HN 0.194 nan 8.230 nan 0.000 0.451 257 Q N 0.760 120.537 119.800 -0.038 0.000 1.961 257 Q HA -0.113 4.228 4.340 0.002 0.000 0.197 257 Q C 1.120 177.069 176.000 -0.085 0.000 0.977 257 Q CA 1.278 57.053 55.803 -0.046 0.000 0.830 257 Q CB 0.203 28.929 28.738 -0.019 0.000 0.896 257 Q HN 0.248 nan 8.270 nan 0.000 0.437 258 D N 0.219 120.551 120.400 -0.112 0.000 2.387 258 D HA -0.059 4.583 4.640 0.002 0.000 0.257 258 D C 0.701 176.889 176.300 -0.186 0.000 1.198 258 D CA 0.368 54.287 54.000 -0.135 0.000 0.945 258 D CB 0.288 41.005 40.800 -0.139 0.000 0.907 258 D HN 0.235 nan 8.370 nan 0.000 0.518 259 L N -1.891 119.227 121.223 -0.176 0.000 2.688 259 L HA 0.214 4.556 4.340 0.002 0.000 0.216 259 L C 1.488 178.274 176.870 -0.140 0.000 1.036 259 L CA 1.136 55.855 54.840 -0.202 0.000 0.906 259 L CB 0.465 42.365 42.059 -0.265 0.000 1.501 259 L HN 0.254 nan 8.230 nan 0.000 0.489 260 G N 0.909 109.642 108.800 -0.111 0.000 2.699 260 G HA2 -0.145 3.816 3.960 0.002 0.000 0.198 260 G HA3 -0.145 3.816 3.960 0.002 0.000 0.198 260 G C 0.424 175.272 174.900 -0.086 0.000 1.033 260 G CA 0.102 45.144 45.100 -0.097 0.000 0.728 260 G HN 0.301 nan 8.290 nan 0.000 0.484 261 I N -0.527 119.991 120.570 -0.086 0.000 2.677 261 I HA 0.811 4.982 4.170 0.002 0.000 0.305 261 I C 1.263 177.357 176.117 -0.038 0.000 0.988 261 I CA -0.548 60.712 61.300 -0.067 0.000 1.260 261 I CB 1.456 39.415 38.000 -0.068 0.000 1.410 261 I HN -0.053 nan 8.210 nan 0.000 0.523 262 E N 2.016 122.199 120.200 -0.027 0.000 2.047 262 E HA -0.125 4.226 4.350 0.002 0.000 0.191 262 E C -0.144 176.455 176.600 -0.001 0.000 0.987 262 E CA 1.547 57.940 56.400 -0.012 0.000 0.799 262 E CB 0.143 29.837 29.700 -0.009 0.000 0.752 262 E HN 0.836 nan 8.360 nan 0.000 0.449 263 E N -1.240 118.959 120.200 -0.000 0.000 2.372 263 E HA 0.364 4.715 4.350 0.002 0.000 0.279 263 E C -2.719 173.891 176.600 0.017 0.000 0.946 263 E CA -2.277 54.129 56.400 0.011 0.000 0.769 263 E CB 1.802 31.507 29.700 0.008 0.000 1.230 263 E HN -0.233 nan 8.360 nan 0.000 0.442 264 P HA -0.037 nan 4.420 nan 0.000 0.266 264 P C 0.638 177.960 177.300 0.038 0.000 1.193 264 P CA 0.317 63.441 63.100 0.040 0.000 0.770 264 P CB 0.770 32.491 31.700 0.035 0.000 0.836 265 G N 1.501 110.334 108.800 0.055 0.000 2.572 265 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 265 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 265 G C 1.292 176.232 174.900 0.068 0.000 1.133 265 G CA -0.044 45.100 45.100 0.073 0.000 0.791 265 G HN 0.352 nan 8.290 nan 0.000 0.538 266 L N 1.641 122.891 121.223 0.045 0.000 2.103 266 L HA -0.148 4.193 4.340 0.002 0.000 0.215 266 L C 2.152 179.041 176.870 0.032 0.000 1.080 266 L CA 1.429 56.279 54.840 0.017 0.000 0.764 266 L CB -0.699 41.353 42.059 -0.012 0.000 0.890 266 L HN 0.157 nan 8.230 nan 0.000 0.435 267 N N -0.891 117.831 118.700 0.036 0.000 2.381 267 N HA -0.117 4.624 4.740 0.002 0.000 0.182 267 N C 1.873 177.417 175.510 0.056 0.000 1.025 267 N CA 0.781 53.855 53.050 0.039 0.000 0.888 267 N CB -0.132 38.369 38.487 0.023 0.000 0.965 267 N HN 0.414 nan 8.380 nan 0.000 0.438 268 R N -0.188 120.352 120.500 0.067 0.000 2.100 268 R HA 0.120 4.462 4.340 0.002 0.000 0.220 268 R C 1.926 178.289 176.300 0.104 0.000 1.091 268 R CA 0.383 56.532 56.100 0.081 0.000 0.986 268 R CB -0.077 30.277 30.300 0.090 0.000 0.888 268 R HN 0.005 nan 8.270 nan 0.000 0.444 269 V N 1.731 121.706 119.914 0.101 0.000 2.287 269 V HA -0.282 3.840 4.120 0.002 0.000 0.248 269 V C 2.290 178.515 176.094 0.218 0.000 1.053 269 V CA 1.814 64.186 62.300 0.120 0.000 1.027 269 V CB -0.459 31.390 31.823 0.042 0.000 0.646 269 V HN 0.283 nan 8.190 nan 0.000 0.447 270 I N -0.380 120.318 120.570 0.213 0.000 2.163 270 I HA -0.282 3.890 4.170 0.002 0.000 0.243 270 I C 2.824 179.076 176.117 0.224 0.000 1.085 270 I CA 1.782 63.275 61.300 0.321 0.000 1.347 270 I CB -0.532 37.593 38.000 0.209 0.000 1.044 270 I HN 0.241 nan 8.210 nan 0.000 0.408 271 R N 0.663 121.242 120.500 0.132 0.000 2.105 271 R HA -0.150 4.191 4.340 0.002 0.000 0.239 271 R C 2.430 178.834 176.300 0.173 0.000 1.135 271 R CA 1.575 57.741 56.100 0.110 0.000 0.967 271 R CB -0.385 29.953 30.300 0.063 0.000 0.861 271 R HN 0.404 nan 8.270 nan 0.000 0.442 272 A N 0.513 123.431 122.820 0.164 0.000 1.872 272 A HA 0.007 4.328 4.320 0.002 0.000 0.214 272 A C 2.387 180.061 177.584 0.150 0.000 1.187 272 A CA 1.360 53.483 52.037 0.143 0.000 0.614 272 A CB -1.139 17.937 19.000 0.126 0.000 0.826 272 A HN 0.432 nan 8.150 nan 0.000 0.442 273 G N -1.029 107.898 108.800 0.213 0.000 2.624 273 G HA2 -0.398 3.563 3.960 0.002 0.000 0.221 273 G HA3 -0.398 3.563 3.960 0.002 0.000 0.221 273 G C 1.563 176.513 174.900 0.084 0.000 1.169 273 G CA 1.627 46.835 45.100 0.180 0.000 0.771 273 G HN 0.565 nan 8.290 nan 0.000 0.598 274 Y N 1.869 122.160 120.300 -0.015 0.000 2.145 274 Y HA -0.005 4.546 4.550 0.002 0.000 0.286 274 Y C 3.050 178.930 175.900 -0.035 0.000 1.145 274 Y CA 1.744 59.818 58.100 -0.044 0.000 1.148 274 Y CB -0.448 37.997 38.460 -0.026 0.000 0.981 274 Y HN 0.273 nan 8.280 nan 0.000 0.507 275 A N -0.251 122.644 122.820 0.126 0.000 1.902 275 A HA -0.202 4.120 4.320 0.002 0.000 0.217 275 A C 2.140 179.699 177.584 -0.041 0.000 1.181 275 A CA 1.662 53.714 52.037 0.024 0.000 0.623 275 A CB -1.259 17.781 19.000 0.067 0.000 0.818 275 A HN 0.515 nan 8.150 nan 0.000 0.443 276 L N -0.363 120.852 121.223 -0.013 0.000 2.129 276 L HA -0.119 4.223 4.340 0.002 0.000 0.212 276 L C 2.029 178.840 176.870 -0.099 0.000 1.087 276 L CA 1.633 56.451 54.840 -0.037 0.000 0.757 276 L CB -0.457 41.602 42.059 0.000 0.000 0.896 276 L HN 0.409 nan 8.230 nan 0.000 0.434 277 L N -0.763 120.372 121.223 -0.147 0.000 2.552 277 L HA -0.010 4.332 4.340 0.002 0.000 0.227 277 L C 0.714 177.395 176.870 -0.315 0.000 1.146 277 L CA 0.444 55.145 54.840 -0.232 0.000 0.858 277 L CB -0.339 41.579 42.059 -0.235 0.000 0.969 277 L HN 0.486 nan 8.230 nan 0.000 0.451 278 N N 0.507 119.057 118.700 -0.249 0.000 2.780 278 N HA -0.176 4.566 4.740 0.002 0.000 0.247 278 N C -1.005 174.331 175.510 -0.290 0.000 1.076 278 N CA 0.475 53.381 53.050 -0.240 0.000 0.688 278 N CB -1.136 37.199 38.487 -0.254 0.000 0.957 278 N HN 0.184 nan 8.380 nan 0.000 0.551 279 L N 0.582 121.576 121.223 -0.383 0.000 2.365 279 L HA 0.505 4.847 4.340 0.002 0.000 0.273 279 L C 0.224 176.851 176.870 -0.406 0.000 1.000 279 L CA -0.785 53.741 54.840 -0.523 0.000 0.819 279 L CB 1.931 43.383 42.059 -1.012 0.000 1.284 279 L HN 0.274 nan 8.230 nan 0.000 0.418 280 Q N 0.862 120.574 119.800 -0.146 0.000 2.397 280 Q HA 0.549 4.891 4.340 0.002 0.000 0.275 280 Q C -1.153 174.931 176.000 0.140 0.000 1.090 280 Q CA -0.801 55.044 55.803 0.071 0.000 0.809 280 Q CB 2.134 30.896 28.738 0.040 0.000 1.362 280 Q HN 0.367 nan 8.270 nan 0.000 0.431 281 T N 2.773 117.406 114.554 0.131 0.000 2.869 281 T HA 0.373 4.724 4.350 0.002 0.000 0.295 281 T C -0.879 173.695 174.700 -0.211 0.000 0.987 281 T CA -0.189 61.827 62.100 -0.140 0.000 1.109 281 T CB -0.009 68.643 68.868 -0.360 0.000 0.932 281 T HN 0.532 nan 8.240 nan 0.000 0.518 282 Y N 1.390 121.522 120.300 -0.280 0.000 2.730 282 Y HA 0.877 5.429 4.550 0.003 0.000 0.325 282 Y C -1.419 174.181 175.900 -0.499 0.000 1.132 282 Y CA -2.202 55.715 58.100 -0.306 0.000 1.206 282 Y CB 0.931 39.391 38.460 0.000 0.000 1.390 282 Y HN 0.434 nan 8.280 nan 0.000 0.555 283 F N -0.018 120.194 119.950 0.436 0.000 2.569 283 F HA 0.569 5.097 4.527 0.002 0.000 0.312 283 F C -0.403 175.594 175.800 0.329 0.000 1.109 283 F CA -0.869 57.285 58.000 0.257 0.000 0.919 283 F CB 2.442 41.493 39.000 0.084 0.000 1.211 283 F HN 0.677 nan 8.300 nan 0.000 0.446 284 T N 0.044 114.922 114.554 0.541 0.000 2.902 284 T HA 0.927 5.279 4.350 0.002 0.000 0.283 284 T C -0.562 174.281 174.700 0.239 0.000 1.009 284 T CA -0.749 61.567 62.100 0.360 0.000 1.051 284 T CB 1.857 70.997 68.868 0.453 0.000 0.999 284 T HN 0.890 nan 8.240 nan 0.000 0.474 285 A N 0.903 123.796 122.820 0.121 0.000 2.475 285 A HA 1.051 5.372 4.320 0.002 0.000 0.301 285 A C 0.316 177.947 177.584 0.077 0.000 1.059 285 A CA -0.175 51.892 52.037 0.049 0.000 0.710 285 A CB 1.432 20.357 19.000 -0.125 0.000 1.288 285 A HN 1.976 nan 8.150 nan 0.000 0.408 286 G N -0.648 108.201 108.800 0.081 0.000 2.288 286 G HA2 0.520 4.482 3.960 0.002 0.000 0.227 286 G HA3 0.520 4.482 3.960 0.002 0.000 0.227 286 G C 0.814 175.755 174.900 0.068 0.000 1.339 286 G CA 0.926 46.078 45.100 0.087 0.000 1.057 286 G HN 2.421 nan 8.290 nan 0.000 0.470 287 V N -1.533 118.413 119.914 0.054 0.000 0.698 287 V HA -0.381 3.741 4.120 0.002 0.000 0.092 287 V C 1.544 177.667 176.094 0.048 0.000 0.802 287 V CA 3.649 65.975 62.300 0.044 0.000 3.099 287 V CB -1.246 30.602 31.823 0.042 0.000 0.210 287 V HN 1.312 nan 8.190 nan 0.000 0.119 288 K N 1.368 121.801 120.400 0.056 0.000 2.358 288 K HA 0.439 4.760 4.320 0.002 0.000 0.197 288 K C 0.604 177.237 176.600 0.056 0.000 1.025 288 K CA 0.766 57.084 56.287 0.053 0.000 1.104 288 K CB 0.520 33.053 32.500 0.055 0.000 0.855 288 K HN 0.856 nan 8.250 nan 0.000 0.531 289 E N 0.721 120.960 120.200 0.065 0.000 2.506 289 E HA 0.142 4.493 4.350 0.002 0.000 0.308 289 E C -1.690 174.955 176.600 0.076 0.000 0.931 289 E CA -0.248 56.193 56.400 0.069 0.000 0.800 289 E CB 1.943 31.701 29.700 0.098 0.000 1.292 289 E HN -0.230 nan 8.360 nan 0.000 0.401 290 V N 4.265 124.210 119.914 0.052 0.000 2.439 290 V HA 0.542 4.663 4.120 0.002 0.000 0.282 290 V C -0.007 176.122 176.094 0.059 0.000 1.039 290 V CA -0.246 62.086 62.300 0.054 0.000 0.913 290 V CB 1.523 33.347 31.823 0.001 0.000 0.983 290 V HN 0.555 nan 8.190 nan 0.000 0.460 291 R N 3.345 123.920 120.500 0.125 0.000 2.515 291 R HA 0.675 5.017 4.340 0.002 0.000 0.291 291 R C -0.638 175.692 176.300 0.051 0.000 1.046 291 R CA -0.474 55.625 56.100 -0.002 0.000 0.914 291 R CB 1.666 31.887 30.300 -0.132 0.000 1.191 291 R HN 0.806 nan 8.270 nan 0.000 0.435 292 A N 4.128 126.908 122.820 -0.067 0.000 2.354 292 A HA 0.355 4.677 4.320 0.002 0.000 0.281 292 A C -1.290 175.945 177.584 -0.580 0.000 1.174 292 A CA -0.183 51.669 52.037 -0.308 0.000 0.828 292 A CB 0.074 18.956 19.000 -0.196 0.000 1.099 292 A HN 0.647 nan 8.150 nan 0.000 0.516 293 W N 0.835 121.794 121.300 -0.569 0.000 2.578 293 W HA 0.552 5.214 4.660 0.002 0.000 0.346 293 W C 0.313 176.518 176.519 -0.523 0.000 1.075 293 W CA -0.257 56.738 57.345 -0.583 0.000 1.233 293 W CB 1.820 30.716 29.460 -0.940 0.000 1.358 293 W HN 0.512 nan 8.180 nan 0.000 0.574 294 T N 2.271 116.832 114.554 0.011 0.000 2.794 294 T HA 0.575 4.926 4.350 0.002 0.000 0.280 294 T C -1.159 173.613 174.700 0.121 0.000 0.987 294 T CA -0.428 61.726 62.100 0.091 0.000 0.993 294 T CB 1.158 70.115 68.868 0.149 0.000 0.939 294 T HN 0.288 nan 8.240 nan 0.000 0.449 295 V N 2.951 122.934 119.914 0.116 0.000 3.078 295 V HA 0.563 4.685 4.120 0.002 0.000 0.311 295 V C -0.204 175.915 176.094 0.042 0.000 1.138 295 V CA -0.689 61.688 62.300 0.129 0.000 1.007 295 V CB 2.693 34.654 31.823 0.229 0.000 1.045 295 V HN 0.902 nan 8.190 nan 0.000 0.432 296 S N 2.547 118.273 115.700 0.043 0.000 2.549 296 S HA 0.255 4.727 4.470 0.002 0.000 0.286 296 S C -0.085 174.483 174.600 -0.054 0.000 1.314 296 S CA -0.258 57.922 58.200 -0.034 0.000 1.062 296 S CB 1.011 64.201 63.200 -0.016 0.000 0.865 296 S HN 0.645 nan 8.310 nan 0.000 0.498 297 V N 3.444 123.303 119.914 -0.091 0.000 2.752 297 V HA 0.164 4.285 4.120 0.002 0.000 0.306 297 V C 1.553 177.603 176.094 -0.074 0.000 1.099 297 V CA 1.631 63.886 62.300 -0.074 0.000 1.240 297 V CB -0.073 31.700 31.823 -0.083 0.000 0.887 297 V HN 1.279 nan 8.190 nan 0.000 0.499 298 G N 3.471 112.226 108.800 -0.075 0.000 2.155 298 G HA2 -0.129 3.833 3.960 0.002 0.000 0.257 298 G HA3 -0.129 3.833 3.960 0.002 0.000 0.257 298 G C 0.395 175.236 174.900 -0.098 0.000 0.983 298 G CA 0.237 45.282 45.100 -0.091 0.000 0.676 298 G HN 1.688 nan 8.290 nan 0.000 0.528 299 A N 0.452 123.221 122.820 -0.085 0.000 2.462 299 A HA 0.656 4.977 4.320 0.002 0.000 0.243 299 A C 1.312 178.806 177.584 -0.150 0.000 1.076 299 A CA 1.202 53.184 52.037 -0.092 0.000 0.773 299 A CB 0.142 19.110 19.000 -0.052 0.000 1.010 299 A HN 1.817 nan 8.150 nan 0.000 0.493 300 T N -0.275 114.180 114.554 -0.166 0.000 2.773 300 T HA 0.435 4.786 4.350 0.002 0.000 0.337 300 T C 1.407 175.954 174.700 -0.256 0.000 1.086 300 T CA 0.250 62.221 62.100 -0.215 0.000 0.998 300 T CB 0.242 68.982 68.868 -0.214 0.000 1.281 300 T HN 1.167 nan 8.240 nan 0.000 0.525 301 A N 0.959 123.582 122.820 -0.329 0.000 1.878 301 A HA 0.228 4.549 4.320 0.002 0.000 0.213 301 A C 0.221 177.360 177.584 -0.742 0.000 1.192 301 A CA 0.612 52.424 52.037 -0.376 0.000 0.619 301 A CB -1.586 17.222 19.000 -0.320 0.000 0.837 301 A HN 0.757 nan 8.150 nan 0.000 0.446 302 P HA -0.129 nan 4.420 nan 0.000 0.216 302 P C 1.114 178.157 177.300 -0.428 0.000 1.153 302 P CA 1.395 64.029 63.100 -0.775 0.000 0.848 302 P CB -0.035 31.286 31.700 -0.631 0.000 0.787 303 K N 0.396 120.606 120.400 -0.316 0.000 2.020 303 K HA -0.138 4.183 4.320 0.002 0.000 0.212 303 K C 2.338 178.824 176.600 -0.190 0.000 1.050 303 K CA 1.959 58.129 56.287 -0.195 0.000 0.929 303 K CB -1.180 31.238 32.500 -0.138 0.000 0.714 303 K HN -0.040 nan 8.250 nan 0.000 0.443 304 A N 0.561 123.248 122.820 -0.221 0.000 1.892 304 A HA -0.234 4.087 4.320 0.002 0.000 0.218 304 A C 2.318 179.707 177.584 -0.325 0.000 1.188 304 A CA 2.405 54.353 52.037 -0.148 0.000 0.631 304 A CB -1.092 17.787 19.000 -0.202 0.000 0.822 304 A HN 0.423 nan 8.150 nan 0.000 0.447 305 A N -0.646 121.673 122.820 -0.834 0.000 1.968 305 A HA 0.295 4.616 4.320 0.002 0.000 0.217 305 A C 2.364 179.596 177.584 -0.588 0.000 1.169 305 A CA 1.637 52.815 52.037 -1.431 0.000 0.638 305 A CB -0.800 16.868 19.000 -2.219 0.000 0.812 305 A HN 1.130 nan 8.150 nan 0.000 0.446 306 A N -0.454 122.201 122.820 -0.275 0.000 2.172 306 A HA 0.136 4.457 4.320 0.002 0.000 0.216 306 A C 1.995 179.570 177.584 -0.016 0.000 1.154 306 A CA 1.282 53.298 52.037 -0.035 0.000 0.701 306 A CB -0.637 18.345 19.000 -0.029 0.000 0.789 306 A HN 0.320 nan 8.150 nan 0.000 0.465 307 V N 0.088 119.972 119.914 -0.051 0.000 2.407 307 V HA -0.259 3.862 4.120 0.002 0.000 0.248 307 V C 2.282 178.361 176.094 -0.025 0.000 1.055 307 V CA 2.054 64.365 62.300 0.019 0.000 1.049 307 V CB -0.545 31.342 31.823 0.107 0.000 0.662 307 V HN 0.628 nan 8.190 nan 0.000 0.455 308 I N -2.047 118.421 120.570 -0.170 0.000 2.585 308 I HA 0.050 4.222 4.170 0.002 0.000 0.254 308 I C 0.961 177.168 176.117 0.149 0.000 1.129 308 I CA 0.772 61.930 61.300 -0.237 0.000 1.455 308 I CB 0.173 37.955 38.000 -0.364 0.000 1.111 308 I HN 0.359 nan 8.210 nan 0.000 0.433 309 H N 0.227 119.384 119.070 0.146 0.000 3.087 309 H HA 0.106 4.663 4.556 0.003 0.000 0.348 309 H C 0.481 175.865 175.328 0.094 0.000 1.092 309 H CA 0.040 56.161 56.048 0.123 0.000 1.285 309 H CB 1.721 31.526 29.762 0.071 0.000 1.875 309 H HN 0.026 nan 8.280 nan 0.000 0.512 310 T N 0.478 115.075 114.554 0.071 0.000 2.867 310 T HA -0.124 4.227 4.350 0.002 0.000 0.268 310 T C 1.079 175.862 174.700 0.139 0.000 1.057 310 T CA 1.380 63.524 62.100 0.072 0.000 1.136 310 T CB 0.117 68.957 68.868 -0.046 0.000 0.874 310 T HN 0.370 nan 8.240 nan 0.000 0.466 311 D N 0.641 121.189 120.400 0.245 0.000 2.265 311 D HA 0.003 4.644 4.640 0.002 0.000 0.208 311 D C 1.264 177.532 176.300 -0.054 0.000 0.977 311 D CA 0.405 54.404 54.000 -0.002 0.000 0.871 311 D CB -0.551 40.108 40.800 -0.236 0.000 0.925 311 D HN 0.372 nan 8.370 nan 0.000 0.485 312 F N 1.089 121.020 119.950 -0.032 0.000 2.546 312 F HA -0.059 4.469 4.527 0.002 0.000 0.298 312 F C 2.220 178.012 175.800 -0.014 0.000 1.120 312 F CA 0.669 58.646 58.000 -0.038 0.000 1.456 312 F CB -0.002 38.947 39.000 -0.085 0.000 1.088 312 F HN 0.034 nan 8.300 nan 0.000 0.572 313 E N 0.161 120.443 120.200 0.137 0.000 2.122 313 E HA -0.172 4.179 4.350 0.002 0.000 0.190 313 E C 1.751 178.377 176.600 0.045 0.000 0.977 313 E CA 0.929 57.357 56.400 0.048 0.000 0.820 313 E CB 0.057 29.763 29.700 0.010 0.000 0.770 313 E HN 0.217 nan 8.360 nan 0.000 0.462 314 K N -0.861 119.564 120.400 0.041 0.000 2.400 314 K HA 0.100 4.421 4.320 0.002 0.000 0.194 314 K C 1.296 177.932 176.600 0.060 0.000 1.033 314 K CA 0.712 57.020 56.287 0.034 0.000 1.021 314 K CB 0.682 33.187 32.500 0.007 0.000 0.808 314 K HN 0.196 nan 8.250 nan 0.000 0.505 315 G N -0.893 107.960 108.800 0.090 0.000 3.146 315 G HA2 0.026 3.987 3.960 0.002 0.000 0.238 315 G HA3 0.026 3.987 3.960 0.002 0.000 0.238 315 G C -0.163 174.838 174.900 0.168 0.000 1.022 315 G CA -0.440 44.688 45.100 0.046 0.000 0.880 315 G HN 0.148 nan 8.290 nan 0.000 0.533 316 F N 1.294 121.325 119.950 0.134 0.000 2.628 316 F HA 0.273 4.802 4.527 0.002 0.000 0.362 316 F C 1.164 177.042 175.800 0.129 0.000 1.148 316 F CA 0.696 58.824 58.000 0.215 0.000 1.352 316 F CB 0.661 39.719 39.000 0.097 0.000 1.081 316 F HN -0.034 nan 8.300 nan 0.000 0.605 317 I N 2.393 122.743 120.570 -0.366 0.000 3.878 317 I HA 0.135 4.306 4.170 0.002 0.000 0.273 317 I C 0.022 175.814 176.117 -0.542 0.000 1.165 317 I CA -0.152 60.983 61.300 -0.274 0.000 1.360 317 I CB 0.373 38.278 38.000 -0.158 0.000 1.539 317 I HN 0.562 nan 8.210 nan 0.000 0.447 318 R N 1.630 121.559 120.500 -0.952 0.000 2.712 318 R HA 0.721 5.063 4.340 0.002 0.000 0.272 318 R C -2.157 173.766 176.300 -0.627 0.000 1.032 318 R CA -0.485 55.197 56.100 -0.697 0.000 0.874 318 R CB 1.843 31.978 30.300 -0.275 0.000 1.256 318 R HN -0.055 nan 8.270 nan 0.000 0.468 319 A N 1.234 123.969 122.820 -0.141 0.000 2.355 319 A HA 0.561 4.883 4.320 0.002 0.000 0.324 319 A C -0.973 176.425 177.584 -0.311 0.000 1.117 319 A CA -0.778 51.224 52.037 -0.058 0.000 0.785 319 A CB 1.379 20.546 19.000 0.279 0.000 1.254 319 A HN 0.702 nan 8.150 nan 0.000 0.453 320 E N 1.261 121.226 120.200 -0.391 0.000 2.073 320 E HA 0.460 4.811 4.350 0.002 0.000 0.269 320 E C -1.282 175.036 176.600 -0.469 0.000 0.917 320 E CA -0.474 55.529 56.400 -0.661 0.000 0.757 320 E CB 1.716 31.077 29.700 -0.564 0.000 1.111 320 E HN 0.290 nan 8.360 nan 0.000 0.410 321 V N 5.377 124.995 119.914 -0.493 0.000 2.409 321 V HA 0.380 4.502 4.120 0.002 0.000 0.291 321 V C -0.068 175.945 176.094 -0.134 0.000 1.020 321 V CA -0.651 61.489 62.300 -0.268 0.000 0.848 321 V CB 1.121 32.738 31.823 -0.343 0.000 0.990 321 V HN 0.609 nan 8.190 nan 0.000 0.430 322 I N 3.656 124.244 120.570 0.031 0.000 2.392 322 I HA 0.641 4.812 4.170 0.002 0.000 0.295 322 I C 0.764 176.955 176.117 0.123 0.000 0.985 322 I CA -0.637 60.733 61.300 0.118 0.000 1.221 322 I CB 1.790 39.942 38.000 0.254 0.000 1.366 322 I HN 0.663 nan 8.210 nan 0.000 0.467 323 A N 4.771 127.652 122.820 0.102 0.000 2.462 323 A HA 0.052 4.374 4.320 0.002 0.000 0.243 323 A C 0.714 178.397 177.584 0.166 0.000 1.076 323 A CA 0.046 52.167 52.037 0.140 0.000 0.773 323 A CB 0.020 19.082 19.000 0.104 0.000 1.010 323 A HN 0.781 nan 8.150 nan 0.000 0.493 324 Y N 1.768 122.136 120.300 0.112 0.000 1.938 324 Y HA -0.391 4.161 4.550 0.003 0.000 0.253 324 Y C 2.090 178.032 175.900 0.071 0.000 1.163 324 Y CA 3.080 61.246 58.100 0.111 0.000 1.086 324 Y CB -0.702 37.834 38.460 0.125 0.000 0.928 324 Y HN 0.916 nan 8.280 nan 0.000 0.493 325 E N 0.346 120.603 120.200 0.096 0.000 2.170 325 E HA -0.331 4.020 4.350 0.002 0.000 0.229 325 E C 1.819 178.276 176.600 -0.237 0.000 1.074 325 E CA 2.035 58.411 56.400 -0.040 0.000 0.930 325 E CB -0.712 29.011 29.700 0.039 0.000 0.806 325 E HN 0.561 nan 8.360 nan 0.000 0.478 326 D N -0.283 119.934 120.400 -0.304 0.000 2.205 326 D HA -0.222 4.419 4.640 0.002 0.000 0.190 326 D C 1.793 177.754 176.300 -0.564 0.000 1.002 326 D CA 1.347 54.923 54.000 -0.707 0.000 0.848 326 D CB -0.755 39.743 40.800 -0.503 0.000 0.975 326 D HN 0.136 nan 8.370 nan 0.000 0.449 327 F N 0.895 120.608 119.950 -0.396 0.000 2.115 327 F HA -0.226 4.302 4.527 0.003 0.000 0.300 327 F C 2.285 177.898 175.800 -0.311 0.000 1.092 327 F CA 1.098 58.929 58.000 -0.282 0.000 1.245 327 F CB -0.033 38.846 39.000 -0.202 0.000 0.995 327 F HN -0.056 nan 8.300 nan 0.000 0.481 328 I N -0.030 120.385 120.570 -0.258 0.000 2.315 328 I HA -0.246 3.925 4.170 0.002 0.000 0.248 328 I C 2.349 178.363 176.117 -0.172 0.000 1.117 328 I CA 1.374 62.522 61.300 -0.253 0.000 1.404 328 I CB -1.092 36.687 38.000 -0.369 0.000 1.071 328 I HN 0.348 nan 8.210 nan 0.000 0.419 329 Q N 0.031 119.716 119.800 -0.192 0.000 2.008 329 Q HA -0.136 4.205 4.340 0.002 0.000 0.196 329 Q C 1.845 178.003 176.000 0.264 0.000 0.973 329 Q CA 1.237 57.044 55.803 0.007 0.000 0.826 329 Q CB 0.023 28.779 28.738 0.030 0.000 0.894 329 Q HN 0.347 nan 8.270 nan 0.000 0.439 330 F N 0.868 120.754 119.950 -0.106 0.000 2.811 330 F HA 0.149 4.677 4.527 0.003 0.000 0.301 330 F C 0.775 176.452 175.800 -0.205 0.000 1.151 330 F CA -0.061 57.864 58.000 -0.125 0.000 1.412 330 F CB -0.995 37.947 39.000 -0.097 0.000 1.113 330 F HN 0.175 nan 8.300 nan 0.000 0.579 331 N N 0.984 119.609 118.700 -0.125 0.000 2.771 331 N HA -0.117 4.625 4.740 0.002 0.000 0.249 331 N C 0.380 175.624 175.510 -0.443 0.000 1.069 331 N CA 1.011 53.918 53.050 -0.238 0.000 0.688 331 N CB -1.020 37.401 38.487 -0.110 0.000 0.928 331 N HN 0.735 nan 8.380 nan 0.000 0.551 332 G N -0.392 107.821 108.800 -0.979 0.000 2.384 332 G HA2 -0.177 3.784 3.960 0.002 0.000 0.204 332 G HA3 -0.177 3.784 3.960 0.002 0.000 0.204 332 G C -0.007 174.399 174.900 -0.822 0.000 1.237 332 G CA 0.384 44.687 45.100 -1.328 0.000 1.060 332 G HN 0.274 nan 8.290 nan 0.000 0.514 333 E N -0.132 119.881 120.200 -0.311 0.000 2.057 333 E HA -0.013 4.338 4.350 0.002 0.000 0.191 333 E C 2.437 179.003 176.600 -0.056 0.000 0.959 333 E CA 0.865 57.261 56.400 -0.008 0.000 0.828 333 E CB 0.034 29.822 29.700 0.146 0.000 0.800 333 E HN 0.507 nan 8.360 nan 0.000 0.460 334 N N 0.388 119.027 118.700 -0.100 0.000 2.149 334 N HA -0.133 4.608 4.740 0.002 0.000 0.188 334 N C 1.871 177.331 175.510 -0.084 0.000 1.019 334 N CA 1.169 54.141 53.050 -0.129 0.000 0.857 334 N CB -0.524 37.890 38.487 -0.122 0.000 0.997 334 N HN 0.183 nan 8.380 nan 0.000 0.426 335 G N 0.186 108.943 108.800 -0.072 0.000 2.448 335 G HA2 -0.134 3.827 3.960 0.002 0.000 0.219 335 G HA3 -0.134 3.827 3.960 0.002 0.000 0.219 335 G C 1.444 176.403 174.900 0.097 0.000 1.127 335 G CA 0.738 45.821 45.100 -0.028 0.000 0.766 335 G HN 0.463 nan 8.290 nan 0.000 0.552 336 A N -0.270 122.635 122.820 0.142 0.000 2.132 336 A HA 0.290 4.612 4.320 0.002 0.000 0.213 336 A C 2.066 179.810 177.584 0.267 0.000 1.154 336 A CA 1.184 53.450 52.037 0.381 0.000 0.753 336 A CB -0.084 19.033 19.000 0.196 0.000 0.826 336 A HN 0.307 nan 8.150 nan 0.000 0.469 337 K N -0.559 119.892 120.400 0.085 0.000 2.400 337 K HA 0.029 4.351 4.320 0.002 0.000 0.194 337 K C 1.551 178.144 176.600 -0.011 0.000 1.033 337 K CA 0.725 57.016 56.287 0.007 0.000 1.021 337 K CB 0.110 32.456 32.500 -0.255 0.000 0.808 337 K HN 0.550 nan 8.250 nan 0.000 0.505 338 E N -0.219 119.968 120.200 -0.022 0.000 2.170 338 E HA 0.020 4.371 4.350 0.002 0.000 0.191 338 E C 1.206 177.766 176.600 -0.066 0.000 0.981 338 E CA 0.473 56.841 56.400 -0.054 0.000 0.830 338 E CB 0.224 29.877 29.700 -0.078 0.000 0.775 338 E HN 0.280 nan 8.360 nan 0.000 0.470 339 A N 0.312 123.083 122.820 -0.082 0.000 2.252 339 A HA 0.218 4.539 4.320 0.002 0.000 0.207 339 A C 1.349 178.963 177.584 0.050 0.000 1.194 339 A CA 0.656 52.600 52.037 -0.154 0.000 0.809 339 A CB -0.813 17.804 19.000 -0.638 0.000 0.814 339 A HN 0.296 nan 8.150 nan 0.000 0.482 340 G N -0.126 108.730 108.800 0.093 0.000 2.386 340 G HA2 -0.250 3.711 3.960 0.002 0.000 0.295 340 G HA3 -0.250 3.711 3.960 0.002 0.000 0.295 340 G C 0.622 175.648 174.900 0.210 0.000 0.979 340 G CA 0.654 45.838 45.100 0.140 0.000 1.193 340 G HN 0.322 nan 8.290 nan 0.000 0.508 341 K N -1.516 119.059 120.400 0.291 0.000 2.412 341 K HA 0.088 4.409 4.320 0.002 0.000 0.202 341 K C 0.836 177.590 176.600 0.257 0.000 1.102 341 K CA -0.662 55.792 56.287 0.278 0.000 1.027 341 K CB 0.236 32.936 32.500 0.335 0.000 0.931 341 K HN 0.455 nan 8.250 nan 0.000 0.557 342 W N 5.110 126.454 121.300 0.074 0.000 2.343 342 W HA -0.074 4.587 4.660 0.002 0.000 0.337 342 W C 0.485 177.012 176.519 0.014 0.000 1.320 342 W CA 0.584 57.953 57.345 0.040 0.000 1.290 342 W CB 0.470 29.955 29.460 0.040 0.000 1.206 342 W HN -0.046 nan 8.180 nan 0.000 0.565 343 R N 6.102 126.473 120.500 -0.214 0.000 2.750 343 R HA 0.524 4.866 4.340 0.002 0.000 0.281 343 R C -1.176 174.809 176.300 -0.525 0.000 0.972 343 R CA -1.208 54.739 56.100 -0.256 0.000 0.912 343 R CB 0.532 30.719 30.300 -0.187 0.000 1.187 343 R HN 0.451 nan 8.270 nan 0.000 0.464 344 L N 2.340 123.332 121.223 -0.385 0.000 2.360 344 L HA 0.248 4.589 4.340 0.002 0.000 0.276 344 L C 0.480 177.193 176.870 -0.261 0.000 1.121 344 L CA -0.022 54.602 54.840 -0.361 0.000 0.845 344 L CB 0.318 42.254 42.059 -0.205 0.000 1.143 344 L HN 0.408 nan 8.230 nan 0.000 0.452 345 E N 1.901 121.940 120.200 -0.268 0.000 2.222 345 E HA 0.618 4.970 4.350 0.002 0.000 0.267 345 E C 0.010 176.640 176.600 0.051 0.000 0.963 345 E CA -0.383 55.901 56.400 -0.193 0.000 0.837 345 E CB 2.404 31.804 29.700 -0.500 0.000 1.183 345 E HN 0.692 nan 8.360 nan 0.000 0.403 346 G N 0.096 108.985 108.800 0.147 0.000 3.075 346 G HA2 0.282 4.243 3.960 0.002 0.000 0.253 346 G HA3 0.282 4.243 3.960 0.002 0.000 0.253 346 G C 0.215 175.275 174.900 0.267 0.000 1.353 346 G CA -0.469 44.782 45.100 0.252 0.000 1.051 346 G HN 0.402 nan 8.290 nan 0.000 0.553 347 K N -1.029 119.481 120.400 0.184 0.000 2.487 347 K HA 0.085 4.406 4.320 0.002 0.000 0.192 347 K C 0.933 177.479 176.600 -0.089 0.000 1.027 347 K CA 1.625 57.881 56.287 -0.052 0.000 1.054 347 K CB 0.266 32.783 32.500 0.029 0.000 0.824 347 K HN 0.459 nan 8.250 nan 0.000 0.510 348 D N -0.443 119.962 120.400 0.008 0.000 2.388 348 D HA -0.127 4.515 4.640 0.002 0.000 0.208 348 D C 0.260 176.564 176.300 0.007 0.000 1.035 348 D CA -0.362 53.636 54.000 -0.002 0.000 0.875 348 D CB -0.404 40.415 40.800 0.031 0.000 0.984 348 D HN 0.202 nan 8.370 nan 0.000 0.508 349 Y N 1.923 122.189 120.300 -0.058 0.000 2.805 349 Y HA 0.173 4.724 4.550 0.002 0.000 0.337 349 Y C -0.005 175.852 175.900 -0.072 0.000 1.252 349 Y CA -0.040 58.034 58.100 -0.044 0.000 1.515 349 Y CB 0.362 38.813 38.460 -0.016 0.000 1.305 349 Y HN -0.131 nan 8.280 nan 0.000 0.600 350 I N 7.691 127.713 120.570 -0.913 0.000 2.382 350 I HA 0.224 4.396 4.170 0.002 0.000 0.286 350 I C -0.621 174.960 176.117 -0.893 0.000 1.002 350 I CA -1.122 59.795 61.300 -0.638 0.000 1.135 350 I CB 1.311 39.096 38.000 -0.360 0.000 1.288 350 I HN 0.554 nan 8.210 nan 0.000 0.448 351 V N 5.155 124.762 119.914 -0.511 0.000 2.775 351 V HA 0.389 4.511 4.120 0.002 0.000 0.299 351 V C -0.310 175.691 176.094 -0.155 0.000 1.062 351 V CA -0.049 62.074 62.300 -0.296 0.000 1.063 351 V CB 1.205 32.984 31.823 -0.073 0.000 0.994 351 V HN 0.834 nan 8.190 nan 0.000 0.483 352 Q N 2.034 121.824 119.800 -0.018 0.000 2.387 352 Q HA 0.423 4.764 4.340 0.002 0.000 0.273 352 Q C -0.845 175.210 176.000 0.092 0.000 1.089 352 Q CA -0.906 54.913 55.803 0.025 0.000 0.824 352 Q CB 1.655 30.421 28.738 0.046 0.000 1.367 352 Q HN 0.903 nan 8.270 nan 0.000 0.443 353 D N 0.483 120.928 120.400 0.075 0.000 2.973 353 D HA -0.023 4.619 4.640 0.002 0.000 0.214 353 D C 0.984 177.365 176.300 0.135 0.000 1.079 353 D CA 2.669 56.721 54.000 0.086 0.000 0.797 353 D CB 0.180 41.018 40.800 0.064 0.000 1.168 353 D HN 0.759 nan 8.370 nan 0.000 0.515 354 G N 2.881 111.764 108.800 0.138 0.000 2.155 354 G HA2 -0.295 3.667 3.960 0.002 0.000 0.257 354 G HA3 -0.295 3.667 3.960 0.002 0.000 0.257 354 G C -0.048 175.116 174.900 0.440 0.000 0.983 354 G CA 0.222 45.488 45.100 0.276 0.000 0.676 354 G HN 0.656 nan 8.290 nan 0.000 0.528 355 D N 0.254 120.846 120.400 0.320 0.000 2.417 355 D HA 0.360 5.001 4.640 0.002 0.000 0.250 355 D C 0.834 177.327 176.300 0.322 0.000 1.166 355 D CA 0.074 54.245 54.000 0.286 0.000 0.881 355 D CB 1.420 42.343 40.800 0.205 0.000 1.164 355 D HN 0.137 nan 8.370 nan 0.000 0.467 356 V N 4.917 124.974 119.914 0.239 0.000 2.405 356 V HA 0.187 4.308 4.120 0.002 0.000 0.264 356 V C 0.631 176.759 176.094 0.056 0.000 1.048 356 V CA 0.046 62.425 62.300 0.133 0.000 0.966 356 V CB 0.055 31.836 31.823 -0.070 0.000 1.015 356 V HN 0.405 nan 8.190 nan 0.000 0.477 357 M N 3.933 123.529 119.600 -0.007 0.000 2.662 357 M HA 0.575 5.056 4.480 0.002 0.000 0.310 357 M C -1.043 175.094 176.300 -0.272 0.000 1.204 357 M CA -0.785 54.366 55.300 -0.249 0.000 0.891 357 M CB 2.561 34.820 32.600 -0.567 0.000 1.732 357 M HN 0.739 nan 8.290 nan 0.000 0.467 358 H N 0.760 119.548 119.070 -0.470 0.000 2.782 358 H HA 0.580 5.137 4.556 0.002 0.000 0.347 358 H C -1.980 173.100 175.328 -0.412 0.000 1.038 358 H CA -0.638 55.189 56.048 -0.369 0.000 1.255 358 H CB 0.980 30.705 29.762 -0.062 0.000 1.623 358 H HN 0.367 nan 8.280 nan 0.000 0.525 359 F N 3.275 122.994 119.950 -0.385 0.000 2.408 359 F HA 0.637 5.165 4.527 0.002 0.000 0.325 359 F C 0.358 175.944 175.800 -0.356 0.000 1.082 359 F CA -0.759 57.030 58.000 -0.351 0.000 1.032 359 F CB 0.901 39.578 39.000 -0.537 0.000 1.259 359 F HN 0.313 nan 8.300 nan 0.000 0.503 360 R N 1.483 121.992 120.500 0.015 0.000 2.628 360 R HA 0.366 4.707 4.340 0.002 0.000 0.288 360 R C -0.682 175.632 176.300 0.023 0.000 0.980 360 R CA -0.518 55.501 56.100 -0.136 0.000 0.891 360 R CB 1.267 31.434 30.300 -0.222 0.000 1.188 360 R HN 0.791 nan 8.270 nan 0.000 0.450 361 F N -1.582 118.314 119.950 -0.090 0.000 2.798 361 F HA 0.408 4.937 4.527 0.003 0.000 0.328 361 F C 0.105 175.831 175.800 -0.123 0.000 1.098 361 F CA -0.714 57.191 58.000 -0.159 0.000 1.172 361 F CB 0.657 39.448 39.000 -0.347 0.000 1.072 361 F HN 0.250 nan 8.300 nan 0.000 0.555 362 N N 2.821 121.290 118.700 -0.384 0.000 2.483 362 N HA 0.365 5.107 4.740 0.002 0.000 0.267 362 N C 0.143 175.560 175.510 -0.155 0.000 0.998 362 N CA -0.041 52.874 53.050 -0.224 0.000 0.918 362 N CB 2.324 40.644 38.487 -0.278 0.000 1.215 362 N HN 0.192 nan 8.380 nan 0.000 0.500 363 V N 0.000 119.865 119.914 -0.082 0.000 2.409 363 V HA 0.000 4.121 4.120 0.002 0.000 0.244 363 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 363 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556