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 1q41_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.582 174.600 -0.031 0.000 1.055 35 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 36 K N 1.056 121.437 120.400 -0.031 0.000 2.436 36 K HA 0.403 4.732 4.320 0.016 0.000 0.282 36 K C -1.112 175.439 176.600 -0.081 0.000 1.044 36 K CA -0.182 56.074 56.287 -0.052 0.000 1.028 36 K CB 0.044 32.518 32.500 -0.044 0.000 0.919 36 K HN 0.466 nan 8.250 nan 0.000 0.474 37 V N 4.530 124.377 119.914 -0.112 0.000 2.398 37 V HA 0.179 4.309 4.120 0.016 0.000 0.286 37 V C -0.179 175.757 176.094 -0.262 0.000 1.026 37 V CA -0.608 61.590 62.300 -0.169 0.000 0.868 37 V CB 1.768 33.511 31.823 -0.134 0.000 0.982 37 V HN 0.813 nan 8.190 nan 0.000 0.443 38 T N 3.728 118.002 114.554 -0.466 0.000 2.771 38 T HA 0.474 4.834 4.350 0.016 0.000 0.281 38 T C -0.022 174.278 174.700 -0.667 0.000 0.982 38 T CA -0.264 61.472 62.100 -0.607 0.000 0.978 38 T CB 1.202 69.540 68.868 -0.882 0.000 0.930 38 T HN 0.683 nan 8.240 nan 0.000 0.447 39 T N 3.196 117.491 114.554 -0.431 0.000 2.807 39 T HA 0.693 5.053 4.350 0.016 0.000 0.279 39 T C -0.126 174.369 174.700 -0.341 0.000 0.993 39 T CA -0.655 61.233 62.100 -0.353 0.000 0.970 39 T CB 1.175 69.903 68.868 -0.234 0.000 0.950 39 T HN 0.595 nan 8.240 nan 0.000 0.441 40 V N 0.331 120.013 119.914 -0.387 0.000 3.160 40 V HA 0.873 5.003 4.120 0.016 0.000 0.310 40 V C -0.979 174.917 176.094 -0.329 0.000 1.181 40 V CA -1.029 61.024 62.300 -0.412 0.000 1.047 40 V CB 1.952 33.277 31.823 -0.830 0.000 1.068 40 V HN 0.537 nan 8.190 nan 0.000 0.441 41 V N 1.820 121.590 119.914 -0.240 0.000 2.328 41 V HA 0.855 4.985 4.120 0.016 0.000 0.278 41 V C 0.502 176.503 176.094 -0.155 0.000 1.021 41 V CA 0.367 62.566 62.300 -0.170 0.000 0.838 41 V CB 0.622 32.392 31.823 -0.089 0.000 0.999 41 V HN 1.405 nan 8.190 nan 0.000 0.447 42 A N 3.614 126.313 122.820 -0.201 0.000 2.380 42 A HA 0.856 5.186 4.320 0.016 0.000 0.315 42 A C 0.014 177.525 177.584 -0.121 0.000 1.101 42 A CA -0.592 51.359 52.037 -0.145 0.000 0.771 42 A CB 1.470 20.376 19.000 -0.156 0.000 1.287 42 A HN 0.631 nan 8.150 nan 0.000 0.436 43 T N 3.586 117.978 114.554 -0.269 0.000 2.771 43 T HA 0.484 4.844 4.350 0.016 0.000 0.291 43 T C -2.604 172.036 174.700 -0.100 0.000 0.954 43 T CA -0.813 61.093 62.100 -0.323 0.000 1.045 43 T CB 0.901 69.262 68.868 -0.845 0.000 0.917 43 T HN 0.384 nan 8.240 nan 0.000 0.484 44 P HA 0.100 nan 4.420 nan 0.000 0.266 44 P C 1.194 178.532 177.300 0.063 0.000 1.195 44 P CA 0.025 63.151 63.100 0.044 0.000 0.768 44 P CB 0.440 32.156 31.700 0.027 0.000 0.838 45 G N 1.972 110.775 108.800 0.006 0.000 2.418 45 G HA2 -0.175 3.795 3.960 0.016 0.000 0.217 45 G HA3 -0.175 3.795 3.960 0.016 0.000 0.217 45 G C 0.479 175.421 174.900 0.070 0.000 1.158 45 G CA 1.000 46.158 45.100 0.097 0.000 0.771 45 G HN 0.471 nan 8.290 nan 0.000 0.545 46 Q N -1.938 117.869 119.800 0.011 0.000 2.385 46 Q HA 0.580 4.930 4.340 0.016 0.000 0.262 46 Q C 0.664 176.678 176.000 0.024 0.000 1.050 46 Q CA 0.292 56.103 55.803 0.013 0.000 0.903 46 Q CB 1.311 30.042 28.738 -0.011 0.000 1.325 46 Q HN 0.618 nan 8.270 nan 0.000 0.485 47 G N 0.723 109.537 108.800 0.023 0.000 2.645 47 G HA2 -0.171 3.799 3.960 0.016 0.000 0.246 47 G HA3 -0.171 3.799 3.960 0.016 0.000 0.246 47 G C -2.102 172.823 174.900 0.041 0.000 1.322 47 G CA -0.451 44.665 45.100 0.027 0.000 0.898 47 G HN 0.654 nan 8.290 nan 0.000 0.573 48 P HA 0.257 nan 4.420 nan 0.000 0.271 48 P C -0.592 176.739 177.300 0.052 0.000 1.218 48 P CA -0.181 62.945 63.100 0.043 0.000 0.780 48 P CB 0.711 32.431 31.700 0.033 0.000 0.901 49 D N 3.150 123.587 120.400 0.062 0.000 2.597 49 D HA -0.007 4.643 4.640 0.016 0.000 0.228 49 D C -0.380 175.946 176.300 0.044 0.000 1.120 49 D CA 0.118 54.160 54.000 0.070 0.000 1.083 49 D CB -0.159 40.695 40.800 0.091 0.000 1.116 49 D HN 0.112 nan 8.370 nan 0.000 0.487 50 R N 3.315 123.835 120.500 0.033 0.000 2.363 50 R HA 0.317 4.667 4.340 0.016 0.000 0.297 50 R C -2.480 173.829 176.300 0.015 0.000 1.208 50 R CA -1.804 54.310 56.100 0.023 0.000 1.121 50 R CB 1.091 31.407 30.300 0.025 0.000 1.124 50 R HN 0.204 nan 8.270 nan 0.000 0.561 51 P HA -0.045 nan 4.420 nan 0.000 0.266 51 P C -0.473 176.813 177.300 -0.023 0.000 1.193 51 P CA 0.301 63.385 63.100 -0.027 0.000 0.770 51 P CB 0.607 32.283 31.700 -0.040 0.000 0.836 52 Q N -0.014 119.759 119.800 -0.045 0.000 2.456 52 Q HA 0.492 4.842 4.340 0.016 0.000 0.283 52 Q C -1.014 174.906 176.000 -0.132 0.000 1.084 52 Q CA -1.100 54.667 55.803 -0.060 0.000 0.801 52 Q CB 1.746 30.474 28.738 -0.015 0.000 1.434 52 Q HN 0.328 nan 8.270 nan 0.000 0.419 53 E N 0.768 120.896 120.200 -0.121 0.000 2.344 53 E HA 0.343 4.703 4.350 0.016 0.000 0.270 53 E C -0.921 175.559 176.600 -0.201 0.000 1.021 53 E CA -0.240 56.066 56.400 -0.157 0.000 0.887 53 E CB 1.322 30.952 29.700 -0.116 0.000 0.997 53 E HN 0.230 nan 8.360 nan 0.000 0.429 54 V N 2.652 122.405 119.914 -0.267 0.000 2.638 54 V HA 0.277 4.407 4.120 0.016 0.000 0.306 54 V C -0.479 175.483 176.094 -0.219 0.000 1.052 54 V CA -0.687 61.444 62.300 -0.282 0.000 0.885 54 V CB 2.216 33.748 31.823 -0.486 0.000 0.999 54 V HN 0.596 nan 8.190 nan 0.000 0.424 55 S N 3.892 119.506 115.700 -0.144 0.000 2.503 55 S HA 0.886 5.366 4.470 0.016 0.000 0.301 55 S C -1.221 173.356 174.600 -0.039 0.000 1.087 55 S CA -0.543 57.557 58.200 -0.168 0.000 1.042 55 S CB 1.482 64.591 63.200 -0.151 0.000 1.043 55 S HN 0.769 nan 8.310 nan 0.000 0.489 56 Y N -0.834 119.400 120.300 -0.109 0.000 2.625 56 Y HA 0.885 5.445 4.550 0.017 0.000 0.338 56 Y C -0.353 175.511 175.900 -0.059 0.000 1.123 56 Y CA -0.890 57.168 58.100 -0.070 0.000 1.046 56 Y CB 1.180 39.607 38.460 -0.053 0.000 1.299 56 Y HN 0.568 nan 8.280 nan 0.000 0.464 57 T N -0.633 114.052 114.554 0.218 0.000 2.671 57 T HA 0.408 4.768 4.350 0.016 0.000 0.300 57 T C -1.706 173.067 174.700 0.120 0.000 1.238 57 T CA -0.058 62.111 62.100 0.114 0.000 1.020 57 T CB 0.769 69.647 68.868 0.015 0.000 1.503 57 T HN 0.859 nan 8.240 nan 0.000 0.497 58 D N 1.252 121.691 120.400 0.065 0.000 2.699 58 D HA -0.098 4.552 4.640 0.016 0.000 0.239 58 D C -0.225 176.107 176.300 0.054 0.000 1.136 58 D CA 1.034 55.059 54.000 0.042 0.000 0.668 58 D CB -1.701 39.108 40.800 0.015 0.000 1.060 58 D HN 0.527 nan 8.370 nan 0.000 0.429 59 T N 0.874 115.481 114.554 0.089 0.000 2.919 59 T HA 0.409 4.769 4.350 0.016 0.000 0.302 59 T C 0.685 175.457 174.700 0.120 0.000 1.031 59 T CA -0.091 62.077 62.100 0.113 0.000 1.127 59 T CB 1.369 70.311 68.868 0.124 0.000 0.952 59 T HN 0.387 nan 8.240 nan 0.000 0.540 60 K N 0.266 120.765 120.400 0.166 0.000 2.589 60 K HA 0.446 4.776 4.320 0.016 0.000 0.265 60 K C -1.577 175.081 176.600 0.097 0.000 0.935 60 K CA -0.948 55.414 56.287 0.125 0.000 0.850 60 K CB 0.709 33.236 32.500 0.046 0.000 1.372 60 K HN 0.258 nan 8.250 nan 0.000 0.420 61 V N 3.675 123.585 119.914 -0.007 0.000 2.811 61 V HA 0.140 4.270 4.120 0.016 0.000 0.302 61 V C 1.245 177.270 176.094 -0.115 0.000 1.063 61 V CA 0.260 62.431 62.300 -0.215 0.000 1.088 61 V CB 0.683 32.362 31.823 -0.241 0.000 0.982 61 V HN 0.895 nan 8.190 nan 0.000 0.485 62 I N -0.017 120.474 120.570 -0.132 0.000 4.670 62 I HA 0.667 4.846 4.170 0.016 0.000 0.339 62 I C 0.493 176.575 176.117 -0.057 0.000 1.310 62 I CA 0.108 61.384 61.300 -0.040 0.000 1.288 62 I CB 0.934 38.965 38.000 0.051 0.000 1.427 62 I HN 0.668 nan 8.210 nan 0.000 0.494 63 G N 0.452 109.181 108.800 -0.118 0.000 2.673 63 G HA2 0.449 4.419 3.960 0.016 0.000 0.292 63 G HA3 0.449 4.419 3.960 0.016 0.000 0.292 63 G C -1.691 173.128 174.900 -0.136 0.000 1.450 63 G CA -0.350 44.685 45.100 -0.108 0.000 0.837 63 G HN -0.002 nan 8.290 nan 0.000 0.505 64 N N -0.946 117.687 118.700 -0.112 0.000 2.426 64 N HA 0.711 5.461 4.740 0.016 0.000 0.171 64 N C 0.573 176.035 175.510 -0.080 0.000 1.643 64 N CA 0.790 53.785 53.050 -0.091 0.000 1.131 64 N CB 1.269 39.712 38.487 -0.074 0.000 1.641 64 N HN 1.747 nan 8.380 nan 0.000 0.302 65 G N 0.122 108.879 108.800 -0.071 0.000 2.663 65 G HA2 -0.202 3.768 3.960 0.016 0.000 0.686 65 G HA3 -0.202 3.768 3.960 0.016 0.000 0.686 65 G C 0.621 175.532 174.900 0.017 0.000 1.288 65 G CA 0.397 45.446 45.100 -0.084 0.000 0.836 65 G HN 0.568 nan 8.290 nan 0.000 0.584 66 S N -0.570 115.165 115.700 0.058 0.000 2.382 66 S HA -0.085 4.395 4.470 0.016 0.000 0.228 66 S C 2.048 176.832 174.600 0.306 0.000 1.027 66 S CA 2.356 60.659 58.200 0.172 0.000 0.991 66 S CB -0.360 62.962 63.200 0.203 0.000 0.823 66 S HN 0.843 nan 8.310 nan 0.000 0.469 67 F N 2.984 122.941 119.950 0.013 0.000 2.065 67 F HA 0.275 4.812 4.527 0.016 0.000 0.298 67 F C 2.001 177.830 175.800 0.049 0.000 1.112 67 F CA 0.518 58.533 58.000 0.025 0.000 1.212 67 F CB -1.320 37.689 39.000 0.016 0.000 0.975 67 F HN 0.624 nan 8.300 nan 0.000 0.476 68 G N -1.534 107.420 108.800 0.257 0.000 2.455 68 G HA2 0.379 4.348 3.960 0.016 0.000 0.223 68 G HA3 0.379 4.348 3.960 0.016 0.000 0.223 68 G C -1.848 173.116 174.900 0.107 0.000 1.226 68 G CA -0.265 44.946 45.100 0.185 0.000 0.948 68 G HN -0.025 nan 8.290 nan 0.000 0.478 69 V N -0.039 119.931 119.914 0.094 0.000 2.769 69 V HA 0.728 4.858 4.120 0.016 0.000 0.312 69 V C -0.232 175.824 176.094 -0.064 0.000 1.061 69 V CA -0.747 61.518 62.300 -0.059 0.000 0.931 69 V CB 1.744 33.457 31.823 -0.184 0.000 1.010 69 V HN 0.730 nan 8.190 nan 0.000 0.433 70 V N 3.893 123.686 119.914 -0.202 0.000 2.384 70 V HA 0.527 4.657 4.120 0.016 0.000 0.287 70 V C -1.071 174.877 176.094 -0.244 0.000 1.020 70 V CA -0.621 61.628 62.300 -0.085 0.000 0.850 70 V CB 1.220 33.026 31.823 -0.029 0.000 0.987 70 V HN 0.738 nan 8.190 nan 0.000 0.436 71 Y N 2.154 122.455 120.300 0.002 0.000 2.528 71 Y HA 0.595 5.154 4.550 0.016 0.000 0.335 71 Y C 0.279 176.164 175.900 -0.024 0.000 1.093 71 Y CA -0.795 57.298 58.100 -0.012 0.000 1.134 71 Y CB 1.461 39.904 38.460 -0.029 0.000 1.253 71 Y HN 0.577 nan 8.280 nan 0.000 0.478 72 Q N 1.388 121.249 119.800 0.101 0.000 2.266 72 Q HA 0.861 5.210 4.340 0.016 0.000 0.261 72 Q C -1.575 174.398 176.000 -0.044 0.000 0.985 72 Q CA -0.806 54.963 55.803 -0.058 0.000 0.873 72 Q CB 1.849 30.445 28.738 -0.238 0.000 1.306 72 Q HN 0.871 nan 8.270 nan 0.000 0.447 73 A N 2.871 125.630 122.820 -0.102 0.000 2.602 73 A HA 0.600 4.930 4.320 0.016 0.000 0.290 73 A C -1.874 175.679 177.584 -0.051 0.000 1.114 73 A CA -0.792 51.210 52.037 -0.058 0.000 0.683 73 A CB 1.937 20.842 19.000 -0.159 0.000 1.281 73 A HN 0.657 nan 8.150 nan 0.000 0.416 74 K N 1.291 121.705 120.400 0.023 0.000 2.345 74 K HA 0.631 4.961 4.320 0.016 0.000 0.255 74 K C -1.420 175.231 176.600 0.086 0.000 0.934 74 K CA -0.548 55.755 56.287 0.028 0.000 0.801 74 K CB 1.038 33.546 32.500 0.014 0.000 1.137 74 K HN 0.675 nan 8.250 nan 0.000 0.424 75 L N 4.698 125.966 121.223 0.076 0.000 2.361 75 L HA 0.100 4.450 4.340 0.016 0.000 0.278 75 L C 1.381 178.285 176.870 0.058 0.000 1.113 75 L CA -0.835 54.060 54.840 0.092 0.000 0.849 75 L CB 0.767 42.882 42.059 0.092 0.000 1.155 75 L HN 0.891 nan 8.230 nan 0.000 0.452 76 C N 1.093 120.419 119.300 0.043 0.000 2.413 76 C HA -0.168 4.301 4.460 0.016 0.000 0.276 76 C C 2.179 177.175 174.990 0.010 0.000 1.248 76 C CA 0.720 59.745 59.018 0.012 0.000 1.742 76 C CB -0.937 26.792 27.740 -0.018 0.000 2.017 76 C HN 0.952 nan 8.230 nan 0.000 0.481 77 D N 1.980 122.389 120.400 0.014 0.000 2.120 77 D HA -0.157 4.493 4.640 0.016 0.000 0.216 77 D C 1.965 178.279 176.300 0.023 0.000 0.999 77 D CA 2.036 56.045 54.000 0.015 0.000 0.903 77 D CB -1.138 39.677 40.800 0.024 0.000 1.104 77 D HN 0.572 nan 8.370 nan 0.000 0.466 78 S N -0.784 114.937 115.700 0.036 0.000 2.507 78 S HA 0.148 4.628 4.470 0.016 0.000 0.235 78 S C 1.976 176.595 174.600 0.031 0.000 0.988 78 S CA 1.185 59.406 58.200 0.035 0.000 0.944 78 S CB -0.417 62.811 63.200 0.046 0.000 0.762 78 S HN 0.828 nan 8.310 nan 0.000 0.526 79 G N 0.614 109.432 108.800 0.031 0.000 2.184 79 G HA2 -0.296 3.674 3.960 0.016 0.000 0.264 79 G HA3 -0.296 3.674 3.960 0.016 0.000 0.264 79 G C -0.130 174.788 174.900 0.029 0.000 0.975 79 G CA 0.352 45.467 45.100 0.025 0.000 0.642 79 G HN 0.624 nan 8.290 nan 0.000 0.536 80 E N -0.103 120.122 120.200 0.041 0.000 2.392 80 E HA 0.429 4.789 4.350 0.016 0.000 0.264 80 E C 0.696 177.320 176.600 0.041 0.000 1.024 80 E CA -0.309 56.120 56.400 0.048 0.000 0.903 80 E CB 0.434 30.171 29.700 0.062 0.000 0.963 80 E HN 0.366 nan 8.360 nan 0.000 0.432 81 L N 3.662 124.908 121.223 0.040 0.000 2.326 81 L HA 0.366 4.716 4.340 0.016 0.000 0.278 81 L C -0.082 176.826 176.870 0.063 0.000 1.092 81 L CA -0.551 54.280 54.840 -0.015 0.000 0.810 81 L CB 0.938 42.939 42.059 -0.097 0.000 1.153 81 L HN 0.328 nan 8.230 nan 0.000 0.439 82 V N -0.120 119.807 119.914 0.021 0.000 3.181 82 V HA 0.953 5.083 4.120 0.016 0.000 0.308 82 V C -0.602 175.541 176.094 0.081 0.000 1.214 82 V CA -0.885 61.474 62.300 0.098 0.000 1.053 82 V CB 1.768 33.636 31.823 0.075 0.000 1.069 82 V HN 0.783 nan 8.190 nan 0.000 0.441 83 A N 1.955 124.860 122.820 0.142 0.000 2.337 83 A HA 0.926 5.256 4.320 0.016 0.000 0.329 83 A C -0.697 176.940 177.584 0.089 0.000 1.146 83 A CA -0.738 51.384 52.037 0.142 0.000 0.800 83 A CB 0.981 20.104 19.000 0.204 0.000 1.220 83 A HN 0.912 nan 8.150 nan 0.000 0.472 84 I N 1.998 122.624 120.570 0.092 0.000 2.382 84 I HA 0.298 4.478 4.170 0.016 0.000 0.286 84 I C 0.017 176.218 176.117 0.141 0.000 1.002 84 I CA -0.394 60.945 61.300 0.064 0.000 1.135 84 I CB 1.765 39.744 38.000 -0.036 0.000 1.288 84 I HN 0.689 nan 8.210 nan 0.000 0.448 85 K N 7.454 127.907 120.400 0.089 0.000 2.264 85 K HA 0.314 4.644 4.320 0.016 0.000 0.277 85 K C -0.569 176.080 176.600 0.082 0.000 1.067 85 K CA -0.581 55.772 56.287 0.109 0.000 0.900 85 K CB 0.929 33.487 32.500 0.097 0.000 1.124 85 K HN 0.467 nan 8.250 nan 0.000 0.469 86 K N 4.529 125.017 120.400 0.147 0.000 2.265 86 K HA 0.261 4.591 4.320 0.016 0.000 0.267 86 K C -1.000 175.728 176.600 0.213 0.000 0.994 86 K CA -0.775 55.588 56.287 0.126 0.000 0.860 86 K CB 1.181 33.742 32.500 0.101 0.000 1.099 86 K HN 0.457 nan 8.250 nan 0.000 0.448 87 V N 2.107 122.158 119.914 0.230 0.000 2.789 87 V HA 0.472 4.602 4.120 0.016 0.000 0.311 87 V C -0.721 175.506 176.094 0.221 0.000 1.073 87 V CA -1.365 61.075 62.300 0.234 0.000 0.921 87 V CB 1.494 33.383 31.823 0.110 0.000 1.009 87 V HN 0.700 nan 8.190 nan 0.000 0.426 88 L N 3.125 124.400 121.223 0.086 0.000 2.513 88 L HA 0.477 4.827 4.340 0.016 0.000 0.272 88 L C 0.050 176.857 176.870 -0.105 0.000 1.187 88 L CA 0.991 55.674 54.840 -0.261 0.000 0.895 88 L CB 0.668 42.590 42.059 -0.229 0.000 1.147 88 L HN 1.018 nan 8.230 nan 0.000 0.483 89 Q N 3.170 122.913 119.800 -0.096 0.000 2.325 89 Q HA 0.391 4.741 4.340 0.016 0.000 0.270 89 Q C -0.783 175.223 176.000 0.011 0.000 1.020 89 Q CA 0.108 55.919 55.803 0.013 0.000 0.785 89 Q CB 1.544 30.352 28.738 0.118 0.000 1.259 89 Q HN 0.725 nan 8.270 nan 0.000 0.452 90 D N 4.077 124.514 120.400 0.061 0.000 2.359 90 D HA 0.096 4.746 4.640 0.016 0.000 0.250 90 D C 0.635 176.958 176.300 0.038 0.000 1.264 90 D CA -0.395 53.659 54.000 0.090 0.000 0.911 90 D CB 0.360 nan 40.800 nan 0.000 1.056 90 D HN 0.465 nan 8.370 nan 0.000 0.499 91 K N 0.911 121.274 120.400 -0.062 0.000 2.189 91 K HA -0.236 4.094 4.320 0.016 0.000 0.207 91 K C 2.658 179.105 176.600 -0.255 0.000 1.046 91 K CA 1.667 57.870 56.287 -0.141 0.000 0.928 91 K CB -0.473 31.936 32.500 -0.152 0.000 0.720 91 K HN 0.638 nan 8.250 nan 0.000 0.458 92 R N 0.619 120.847 120.500 -0.454 0.000 2.357 92 R HA 0.019 4.369 4.340 0.016 0.000 0.202 92 R C 0.495 176.003 176.300 -1.319 0.000 1.047 92 R CA 1.064 56.614 56.100 -0.917 0.000 1.034 92 R CB -0.952 28.637 30.300 -1.185 0.000 0.875 92 R HN 0.158 nan 8.270 nan 0.000 0.473 93 F N -1.624 118.308 119.950 -0.029 0.000 2.631 93 F HA 0.458 4.993 4.527 0.013 0.000 0.308 93 F C -0.212 175.576 175.800 -0.020 0.000 1.097 93 F CA -1.740 56.245 58.000 -0.024 0.000 0.952 93 F CB 1.681 40.666 39.000 -0.026 0.000 1.307 93 F HN -0.329 nan 8.300 nan 0.000 0.450 94 K N 1.821 122.317 120.400 0.160 0.000 2.297 94 K HA 0.114 4.444 4.320 0.016 0.000 0.286 94 K C -0.309 176.328 176.600 0.061 0.000 1.053 94 K CA -0.287 56.047 56.287 0.079 0.000 0.940 94 K CB 0.824 33.350 32.500 0.043 0.000 1.019 94 K HN 0.629 nan 8.250 nan 0.000 0.475 95 N N 3.107 121.826 118.700 0.033 0.000 2.452 95 N HA -0.051 4.699 4.740 0.016 0.000 0.266 95 N C 0.974 176.462 175.510 -0.037 0.000 1.209 95 N CA 0.323 53.370 53.050 -0.005 0.000 0.929 95 N CB 0.537 39.012 38.487 -0.019 0.000 1.063 95 N HN 0.499 nan 8.380 nan 0.000 0.472 96 R N 3.411 123.889 120.500 -0.036 0.000 2.115 96 R HA -0.131 4.219 4.340 0.016 0.000 0.230 96 R C 1.622 177.901 176.300 -0.036 0.000 1.111 96 R CA 1.297 57.375 56.100 -0.037 0.000 0.976 96 R CB 0.013 30.292 30.300 -0.035 0.000 0.870 96 R HN 0.737 nan 8.270 nan 0.000 0.445 97 E N 0.325 120.505 120.200 -0.033 0.000 2.051 97 E HA -0.221 4.138 4.350 0.016 0.000 0.192 97 E C 1.989 178.556 176.600 -0.056 0.000 0.991 97 E CA 1.205 57.606 56.400 0.001 0.000 0.799 97 E CB -0.089 29.628 29.700 0.029 0.000 0.748 97 E HN 0.261 nan 8.360 nan 0.000 0.449 98 L N 1.260 122.419 121.223 -0.106 0.000 2.012 98 L HA -0.234 4.116 4.340 0.016 0.000 0.210 98 L C 2.190 178.941 176.870 -0.198 0.000 1.073 98 L CA 1.848 56.567 54.840 -0.202 0.000 0.748 98 L CB -0.638 41.236 42.059 -0.310 0.000 0.891 98 L HN 0.111 nan 8.230 nan 0.000 0.431 99 Q N -0.179 119.533 119.800 -0.147 0.000 2.135 99 Q HA -0.132 4.218 4.340 0.016 0.000 0.204 99 Q C 2.303 178.231 176.000 -0.119 0.000 0.981 99 Q CA 2.193 57.924 55.803 -0.120 0.000 0.856 99 Q CB -0.491 28.201 28.738 -0.076 0.000 0.902 99 Q HN 0.637 nan 8.270 nan 0.000 0.425 100 I N -0.406 120.100 120.570 -0.108 0.000 2.286 100 I HA -0.233 3.947 4.170 0.016 0.000 0.245 100 I C 2.029 178.018 176.117 -0.214 0.000 1.104 100 I CA 0.797 62.019 61.300 -0.131 0.000 1.397 100 I CB -0.197 37.772 38.000 -0.053 0.000 1.072 100 I HN 0.219 nan 8.210 nan 0.000 0.417 101 M N 0.027 119.494 119.600 -0.222 0.000 2.159 101 M HA -0.186 4.304 4.480 0.016 0.000 0.263 101 M C 2.305 178.500 176.300 -0.176 0.000 1.063 101 M CA 1.653 56.800 55.300 -0.254 0.000 1.110 101 M CB -1.031 31.457 32.600 -0.187 0.000 1.374 101 M HN 0.228 nan 8.290 nan 0.000 0.411 102 R N 0.512 120.925 120.500 -0.144 0.000 2.193 102 R HA -0.115 4.235 4.340 0.016 0.000 0.229 102 R C 1.841 178.085 176.300 -0.094 0.000 1.110 102 R CA 0.990 57.036 56.100 -0.090 0.000 0.988 102 R CB -0.199 30.056 30.300 -0.074 0.000 0.871 102 R HN 0.461 nan 8.270 nan 0.000 0.458 103 K N 0.142 120.453 120.400 -0.148 0.000 2.356 103 K HA 0.147 4.477 4.320 0.016 0.000 0.195 103 K C 0.295 176.789 176.600 -0.177 0.000 1.037 103 K CA 0.138 56.312 56.287 -0.188 0.000 1.014 103 K CB 0.355 32.677 32.500 -0.296 0.000 0.815 103 K HN 0.053 nan 8.250 nan 0.000 0.507 104 L N 1.607 122.750 121.223 -0.133 0.000 2.326 104 L HA 0.205 4.555 4.340 0.016 0.000 0.278 104 L C -0.535 176.361 176.870 0.042 0.000 1.092 104 L CA -0.388 54.468 54.840 0.026 0.000 0.810 104 L CB 0.629 42.649 42.059 -0.065 0.000 1.153 104 L HN -0.029 nan 8.230 nan 0.000 0.439 105 D N 1.689 122.155 120.400 0.110 0.000 2.328 105 D HA 0.305 4.955 4.640 0.016 0.000 0.243 105 D C -1.165 175.002 176.300 -0.221 0.000 1.324 105 D CA -0.300 53.682 54.000 -0.031 0.000 0.966 105 D CB 0.577 41.391 40.800 0.024 0.000 1.324 105 D HN 0.557 nan 8.370 nan 0.000 0.549 106 H N 1.125 119.970 119.070 -0.376 0.000 2.974 106 H HA 0.264 4.830 4.556 0.017 0.000 0.366 106 H C 1.321 176.489 175.328 -0.266 0.000 1.155 106 H CA -0.677 55.075 56.048 -0.493 0.000 1.186 106 H CB 1.262 30.520 29.762 -0.839 0.000 1.799 106 H HN 0.328 nan 8.280 nan 0.000 0.541 107 C N 2.498 121.378 119.300 -0.700 0.000 2.422 107 C HA 0.049 4.519 4.460 0.016 0.000 0.286 107 C C 0.847 175.748 174.990 -0.148 0.000 1.412 107 C CA 0.450 59.250 59.018 -0.365 0.000 1.786 107 C CB -0.608 26.901 27.740 -0.384 0.000 1.835 107 C HN 0.674 nan 8.230 nan 0.000 0.533 108 N N 0.998 119.761 118.700 0.104 0.000 2.321 108 N HA 0.434 5.184 4.740 0.016 0.000 0.242 108 N C -0.477 175.121 175.510 0.147 0.000 1.141 108 N CA 0.243 53.393 53.050 0.167 0.000 0.864 108 N CB 0.495 39.091 38.487 0.182 0.000 1.100 108 N HN 0.619 nan 8.380 nan 0.000 0.510 109 I N 0.234 120.878 120.570 0.124 0.000 2.569 109 I HA 0.167 4.347 4.170 0.016 0.000 0.290 109 I C -0.088 176.066 176.117 0.062 0.000 1.088 109 I CA -0.972 60.401 61.300 0.122 0.000 1.047 109 I CB 3.091 41.169 38.000 0.130 0.000 1.237 109 I HN -0.304 nan 8.210 nan 0.000 0.421 110 V N 6.584 126.549 119.914 0.085 0.000 2.557 110 V HA 0.048 4.178 4.120 0.016 0.000 0.301 110 V C 0.550 176.650 176.094 0.010 0.000 1.026 110 V CA 0.345 62.671 62.300 0.044 0.000 1.137 110 V CB 0.708 32.574 31.823 0.071 0.000 0.917 110 V HN 0.726 nan 8.190 nan 0.000 0.484 111 R N 5.125 125.619 120.500 -0.011 0.000 2.340 111 R HA 0.351 4.700 4.340 0.016 0.000 0.300 111 R C -0.579 175.706 176.300 -0.026 0.000 1.069 111 R CA -0.767 55.313 56.100 -0.034 0.000 0.984 111 R CB 0.840 31.112 30.300 -0.046 0.000 1.003 111 R HN 0.674 nan 8.270 nan 0.000 0.459 112 L N 5.629 126.827 121.223 -0.040 0.000 2.342 112 L HA 0.212 4.562 4.340 0.016 0.000 0.285 112 L C 0.706 177.548 176.870 -0.047 0.000 1.095 112 L CA 0.506 55.337 54.840 -0.016 0.000 0.843 112 L CB 0.630 42.679 42.059 -0.016 0.000 1.201 112 L HN 0.745 nan 8.230 nan 0.000 0.445 113 R N 3.721 124.182 120.500 -0.065 0.000 2.062 113 R HA 0.138 4.488 4.340 0.016 0.000 0.226 113 R C -0.430 175.571 176.300 -0.498 0.000 1.125 113 R CA 1.210 57.141 56.100 -0.283 0.000 0.966 113 R CB 0.073 30.253 30.300 -0.200 0.000 0.861 113 R HN 0.577 nan 8.270 nan 0.000 0.433 114 Y N -1.733 118.634 120.300 0.111 0.000 2.705 114 Y HA 0.364 4.924 4.550 0.017 0.000 0.332 114 Y C -0.988 175.043 175.900 0.218 0.000 1.221 114 Y CA -1.656 56.514 58.100 0.118 0.000 1.059 114 Y CB 1.503 40.017 38.460 0.090 0.000 1.298 114 Y HN -0.085 nan 8.280 nan 0.000 0.459 115 F N 0.606 120.700 119.950 0.241 0.000 2.619 115 F HA 0.892 5.432 4.527 0.021 0.000 0.308 115 F C -1.759 174.086 175.800 0.076 0.000 1.097 115 F CA -1.701 56.312 58.000 0.023 0.000 0.953 115 F CB 1.788 40.730 39.000 -0.097 0.000 1.287 115 F HN 0.359 nan 8.300 nan 0.000 0.446 116 F N -0.063 119.846 119.950 -0.068 0.000 2.693 116 F HA 0.760 5.297 4.527 0.017 0.000 0.309 116 F C -2.379 173.274 175.800 -0.246 0.000 1.129 116 F CA -1.986 55.914 58.000 -0.167 0.000 0.948 116 F CB 1.058 40.016 39.000 -0.069 0.000 1.315 116 F HN 0.537 nan 8.300 nan 0.000 0.447 117 Y N 1.269 121.768 120.300 0.331 0.000 2.420 117 Y HA 0.719 5.277 4.550 0.014 0.000 0.334 117 Y C 0.435 176.521 175.900 0.309 0.000 1.094 117 Y CA -0.204 58.031 58.100 0.225 0.000 1.126 117 Y CB 2.085 40.650 38.460 0.175 0.000 1.217 117 Y HN 0.917 nan 8.280 nan 0.000 0.462 118 S N 0.325 116.264 115.700 0.399 0.000 2.688 118 S HA 0.944 5.424 4.470 0.016 0.000 0.275 118 S C -0.930 173.866 174.600 0.326 0.000 1.175 118 S CA -0.391 58.012 58.200 0.338 0.000 0.818 118 S CB 1.766 65.171 63.200 0.342 0.000 1.157 118 S HN 0.983 nan 8.310 nan 0.000 0.482 127 Y N 4.130 124.513 120.300 0.138 0.000 2.409 127 Y HA 0.780 5.340 4.550 0.016 0.000 0.339 127 Y C -0.034 175.927 175.900 0.103 0.000 1.033 127 Y CA -0.826 57.337 58.100 0.105 0.000 1.094 127 Y CB 2.002 40.496 38.460 0.056 0.000 1.210 127 Y HN 0.613 nan 8.280 nan 0.000 0.456 128 L N 3.507 124.835 121.223 0.175 0.000 2.289 128 L HA 0.510 4.860 4.340 0.016 0.000 0.285 128 L C -1.290 175.480 176.870 -0.167 0.000 1.049 128 L CA -0.534 54.261 54.840 -0.075 0.000 0.804 128 L CB 0.641 42.685 42.059 -0.025 0.000 1.195 128 L HN 0.610 nan 8.230 nan 0.000 0.428 129 N N 5.222 123.650 118.700 -0.453 0.000 2.443 129 N HA 0.537 5.287 4.740 0.016 0.000 0.269 129 N C -1.429 173.847 175.510 -0.390 0.000 0.985 129 N CA -0.337 52.367 53.050 -0.577 0.000 0.921 129 N CB 1.557 39.176 38.487 -1.446 0.000 1.195 129 N HN 0.533 nan 8.380 nan 0.000 0.492 130 L N 2.190 123.320 121.223 -0.154 0.000 2.265 130 L HA 0.497 4.847 4.340 0.016 0.000 0.289 130 L C -0.529 176.358 176.870 0.028 0.000 1.033 130 L CA -1.070 53.758 54.840 -0.020 0.000 0.814 130 L CB 1.090 43.152 42.059 0.006 0.000 1.203 130 L HN 0.193 nan 8.230 nan 0.000 0.423 131 V N 5.825 125.808 119.914 0.115 0.000 2.348 131 V HA 0.388 4.518 4.120 0.016 0.000 0.270 131 V C 0.227 176.396 176.094 0.125 0.000 1.037 131 V CA -0.149 62.243 62.300 0.153 0.000 0.872 131 V CB 1.178 33.186 31.823 0.307 0.000 1.002 131 V HN 0.532 nan 8.190 nan 0.000 0.464 132 L N 3.042 124.323 121.223 0.096 0.000 2.283 132 L HA 0.631 4.981 4.340 0.016 0.000 0.259 132 L C -0.062 176.860 176.870 0.085 0.000 1.027 132 L CA -1.043 53.842 54.840 0.075 0.000 0.828 132 L CB 1.430 43.533 42.059 0.073 0.000 1.380 132 L HN 0.386 nan 8.230 nan 0.000 0.425 133 D N 0.223 120.660 120.400 0.061 0.000 2.449 133 D HA 0.004 4.654 4.640 0.016 0.000 0.236 133 D C -0.973 175.391 176.300 0.107 0.000 1.149 133 D CA 0.500 54.541 54.000 0.068 0.000 0.878 133 D CB 0.647 41.460 40.800 0.022 0.000 1.198 133 D HN 0.266 nan 8.370 nan 0.000 0.446 134 Y N 1.392 121.699 120.300 0.011 0.000 2.330 134 Y HA 0.422 4.981 4.550 0.016 0.000 0.336 134 Y C -1.066 174.834 175.900 -0.001 0.000 1.036 134 Y CA -0.623 57.482 58.100 0.008 0.000 1.125 134 Y CB 0.974 39.441 38.460 0.012 0.000 1.194 134 Y HN 0.062 nan 8.280 nan 0.000 0.469 135 V N 8.757 128.178 119.914 -0.822 0.000 2.588 135 V HA 0.331 4.461 4.120 0.016 0.000 0.304 135 V C -1.823 173.720 176.094 -0.918 0.000 1.042 135 V CA -1.535 60.390 62.300 -0.625 0.000 0.877 135 V CB 1.932 33.571 31.823 -0.307 0.000 0.996 135 V HN 0.782 nan 8.190 nan 0.000 0.425 136 P HA 0.091 nan 4.420 nan 0.000 0.229 136 P C 0.188 177.387 177.300 -0.169 0.000 1.160 136 P CA 0.924 63.822 63.100 -0.337 0.000 0.777 136 P CB 0.881 32.542 31.700 -0.065 0.000 0.814 137 E N -0.663 119.431 120.200 -0.177 0.000 2.423 137 E HA 0.467 4.826 4.350 0.016 0.000 0.269 137 E C -0.237 176.284 176.600 -0.132 0.000 0.948 137 E CA -0.322 56.008 56.400 -0.118 0.000 0.802 137 E CB 2.111 31.748 29.700 -0.105 0.000 1.339 137 E HN -0.038 nan 8.360 nan 0.000 0.445 138 T N -3.469 111.032 114.554 -0.088 0.000 2.906 138 T HA 0.355 4.715 4.350 0.016 0.000 0.295 138 T C 0.956 175.608 174.700 -0.081 0.000 1.075 138 T CA -0.657 61.391 62.100 -0.086 0.000 1.005 138 T CB 1.058 69.916 68.868 -0.016 0.000 1.136 138 T HN 0.037 nan 8.240 nan 0.000 0.498 139 V N 0.991 120.837 119.914 -0.114 0.000 2.407 139 V HA -0.098 4.032 4.120 0.016 0.000 0.248 139 V C 2.062 178.167 176.094 0.018 0.000 1.055 139 V CA 1.913 64.154 62.300 -0.098 0.000 1.049 139 V CB -1.260 30.495 31.823 -0.113 0.000 0.662 139 V HN 0.902 nan 8.190 nan 0.000 0.455 140 Y N 1.447 121.706 120.300 -0.068 0.000 2.097 140 Y HA -0.303 4.257 4.550 0.017 0.000 0.282 140 Y C 2.695 178.602 175.900 0.012 0.000 1.152 140 Y CA 2.100 60.186 58.100 -0.023 0.000 1.136 140 Y CB -0.213 38.221 38.460 -0.042 0.000 0.975 140 Y HN 0.111 nan 8.280 nan 0.000 0.498 141 R N -0.803 119.740 120.500 0.072 0.000 2.075 141 R HA -0.120 4.230 4.340 0.016 0.000 0.232 141 R C 2.255 178.552 176.300 -0.004 0.000 1.126 141 R CA 1.544 57.642 56.100 -0.004 0.000 0.963 141 R CB -0.661 29.680 30.300 0.069 0.000 0.858 141 R HN 0.260 nan 8.270 nan 0.000 0.435 142 V N 0.928 120.860 119.914 0.030 0.000 2.295 142 V HA -0.252 3.878 4.120 0.016 0.000 0.246 142 V C 2.367 178.606 176.094 0.241 0.000 1.049 142 V CA 2.032 64.407 62.300 0.125 0.000 1.024 142 V CB -0.678 31.201 31.823 0.092 0.000 0.648 142 V HN 0.439 nan 8.190 nan 0.000 0.447 143 A N -0.392 122.496 122.820 0.113 0.000 1.933 143 A HA -0.248 4.082 4.320 0.016 0.000 0.218 143 A C 2.407 180.029 177.584 0.065 0.000 1.175 143 A CA 1.976 54.080 52.037 0.110 0.000 0.628 143 A CB -0.551 18.468 19.000 0.030 0.000 0.814 143 A HN 0.478 nan 8.150 nan 0.000 0.444 144 R N -1.351 119.107 120.500 -0.069 0.000 2.092 144 R HA -0.177 4.173 4.340 0.016 0.000 0.231 144 R C 2.159 178.435 176.300 -0.041 0.000 1.119 144 R CA 1.725 57.752 56.100 -0.121 0.000 0.970 144 R CB -0.423 29.713 30.300 -0.274 0.000 0.864 144 R HN 0.810 nan 8.270 nan 0.000 0.440 145 H N -0.745 118.291 119.070 -0.057 0.000 2.290 145 H HA -0.190 4.376 4.556 0.016 0.000 0.298 145 H C 1.508 176.750 175.328 -0.143 0.000 1.087 145 H CA 2.398 58.379 56.048 -0.111 0.000 1.291 145 H CB -0.416 29.246 29.762 -0.167 0.000 1.369 145 H HN 0.234 nan 8.280 nan 0.000 0.492 146 Y N -0.020 120.227 120.300 -0.087 0.000 2.181 146 Y HA -0.226 4.334 4.550 0.017 0.000 0.288 146 Y C 3.297 179.116 175.900 -0.135 0.000 1.146 146 Y CA 1.536 59.573 58.100 -0.105 0.000 1.164 146 Y CB -0.790 37.701 38.460 0.053 0.000 0.982 146 Y HN 0.302 nan 8.280 nan 0.000 0.515 147 S N 0.673 116.405 115.700 0.052 0.000 2.359 147 S HA -0.232 4.248 4.470 0.016 0.000 0.222 147 S C 1.820 176.386 174.600 -0.057 0.000 1.038 147 S CA 1.690 59.892 58.200 0.003 0.000 1.051 147 S CB -0.318 62.877 63.200 -0.008 0.000 0.944 147 S HN 0.558 nan 8.310 nan 0.000 0.433 148 R N 0.454 120.890 120.500 -0.106 0.000 2.541 148 R HA 0.396 4.745 4.340 0.016 0.000 0.245 148 R C 0.802 177.008 176.300 -0.155 0.000 1.154 148 R CA 0.619 56.654 56.100 -0.108 0.000 1.179 148 R CB -0.213 30.034 30.300 -0.089 0.000 1.189 148 R HN 0.324 nan 8.270 nan 0.000 0.526 149 A N 1.194 123.897 122.820 -0.195 0.000 2.551 149 A HA 0.215 4.545 4.320 0.016 0.000 0.252 149 A C 0.173 177.695 177.584 -0.104 0.000 1.199 149 A CA -0.512 51.398 52.037 -0.212 0.000 0.972 149 A CB 0.386 19.135 19.000 -0.419 0.000 1.153 149 A HN 0.212 nan 8.150 nan 0.000 0.559 150 K N -0.395 119.969 120.400 -0.061 0.000 3.274 150 K HA -0.153 4.176 4.320 0.016 0.000 0.300 150 K C -0.384 176.230 176.600 0.023 0.000 1.230 150 K CA 1.028 57.307 56.287 -0.014 0.000 0.884 150 K CB -1.755 30.736 32.500 -0.015 0.000 1.242 150 K HN 0.620 nan 8.250 nan 0.000 0.467 151 Q N 0.137 119.968 119.800 0.052 0.000 2.297 151 Q HA 0.464 4.814 4.340 0.016 0.000 0.268 151 Q C 0.432 176.564 176.000 0.220 0.000 1.045 151 Q CA -0.291 55.600 55.803 0.146 0.000 0.861 151 Q CB 1.994 30.858 28.738 0.211 0.000 1.344 151 Q HN 0.289 nan 8.270 nan 0.000 0.452 152 T N -1.856 112.805 114.554 0.178 0.000 2.925 152 T HA 0.517 4.877 4.350 0.016 0.000 0.285 152 T C 0.009 174.671 174.700 -0.064 0.000 1.021 152 T CA -0.911 61.240 62.100 0.086 0.000 1.042 152 T CB 1.042 69.935 68.868 0.042 0.000 1.037 152 T HN 0.370 nan 8.240 nan 0.000 0.481 153 L N 2.958 124.001 121.223 -0.300 0.000 2.513 153 L HA 0.339 4.689 4.340 0.016 0.000 0.272 153 L C -2.374 174.366 176.870 -0.217 0.000 1.187 153 L CA -1.472 52.995 54.840 -0.621 0.000 0.895 153 L CB -0.410 41.392 42.059 -0.429 0.000 1.147 153 L HN 0.472 nan 8.230 nan 0.000 0.483 154 P HA -0.041 nan 4.420 nan 0.000 0.264 154 P C 0.880 178.155 177.300 -0.041 0.000 1.183 154 P CA -0.140 62.955 63.100 -0.008 0.000 0.763 154 P CB 0.494 32.234 31.700 0.067 0.000 0.807 155 V N 3.518 123.403 119.914 -0.047 0.000 2.568 155 V HA -0.240 3.890 4.120 0.016 0.000 0.253 155 V C 2.047 178.068 176.094 -0.122 0.000 1.072 155 V CA 1.543 63.826 62.300 -0.028 0.000 1.084 155 V CB -1.091 30.736 31.823 0.007 0.000 0.676 155 V HN 0.579 nan 8.190 nan 0.000 0.469 156 I N -0.453 119.976 120.570 -0.235 0.000 2.286 156 I HA -0.205 3.975 4.170 0.016 0.000 0.248 156 I C 2.176 178.036 176.117 -0.428 0.000 1.115 156 I CA 1.737 62.822 61.300 -0.357 0.000 1.392 156 I CB -0.397 37.333 38.000 -0.450 0.000 1.065 156 I HN 0.295 nan 8.210 nan 0.000 0.418 157 Y N -0.414 119.701 120.300 -0.308 0.000 2.263 157 Y HA -0.066 4.494 4.550 0.016 0.000 0.292 157 Y C 2.557 178.111 175.900 -0.577 0.000 1.130 157 Y CA 1.360 59.087 58.100 -0.621 0.000 1.179 157 Y CB -1.060 37.026 38.460 -0.622 0.000 0.998 157 Y HN -0.024 nan 8.280 nan 0.000 0.532 158 V N 0.254 120.124 119.914 -0.073 0.000 2.332 158 V HA -0.320 3.809 4.120 0.016 0.000 0.248 158 V C 2.173 178.402 176.094 0.225 0.000 1.055 158 V CA 1.937 64.303 62.300 0.110 0.000 1.038 158 V CB -0.552 31.384 31.823 0.190 0.000 0.651 158 V HN 0.345 nan 8.190 nan 0.000 0.450 159 K N -0.241 120.207 120.400 0.081 0.000 2.002 159 K HA -0.119 4.211 4.320 0.016 0.000 0.209 159 K C 2.159 178.892 176.600 0.221 0.000 1.048 159 K CA 1.449 57.794 56.287 0.097 0.000 0.930 159 K CB -0.364 31.962 32.500 -0.291 0.000 0.714 159 K HN 0.319 nan 8.250 nan 0.000 0.438 160 L N -0.013 121.197 121.223 -0.022 0.000 2.012 160 L HA -0.234 4.115 4.340 0.016 0.000 0.210 160 L C 2.472 179.455 176.870 0.188 0.000 1.073 160 L CA 1.291 56.126 54.840 -0.007 0.000 0.748 160 L CB -0.494 41.487 42.059 -0.130 0.000 0.891 160 L HN 0.197 nan 8.230 nan 0.000 0.431 161 Y N -1.383 118.999 120.300 0.136 0.000 2.163 161 Y HA -0.179 4.381 4.550 0.016 0.000 0.288 161 Y C 2.590 178.526 175.900 0.060 0.000 1.136 161 Y CA 0.633 58.782 58.100 0.081 0.000 1.147 161 Y CB -0.700 37.798 38.460 0.064 0.000 0.987 161 Y HN 0.106 nan 8.280 nan 0.000 0.509 162 M N -1.409 118.382 119.600 0.320 0.000 2.132 162 M HA -0.224 4.266 4.480 0.016 0.000 0.263 162 M C 2.179 178.565 176.300 0.145 0.000 1.065 162 M CA 1.334 56.774 55.300 0.233 0.000 1.122 162 M CB -1.602 31.320 32.600 0.537 0.000 1.365 162 M HN 0.382 nan 8.290 nan 0.000 0.411 163 Y N 1.543 121.772 120.300 -0.119 0.000 2.181 163 Y HA -0.267 4.294 4.550 0.019 0.000 0.288 163 Y C 2.373 178.173 175.900 -0.167 0.000 1.146 163 Y CA 1.979 59.754 58.100 -0.542 0.000 1.164 163 Y CB -0.244 37.788 38.460 -0.714 0.000 0.982 163 Y HN 0.333 nan 8.280 nan 0.000 0.515 164 Q N -0.603 119.232 119.800 0.057 0.000 2.119 164 Q HA -0.159 4.190 4.340 0.016 0.000 0.201 164 Q C 2.164 178.111 176.000 -0.089 0.000 0.972 164 Q CA 1.407 57.209 55.803 -0.002 0.000 0.847 164 Q CB -0.283 28.504 28.738 0.081 0.000 0.903 164 Q HN 0.511 nan 8.270 nan 0.000 0.433 165 L N -0.174 120.971 121.223 -0.131 0.000 2.046 165 L HA -0.132 4.218 4.340 0.016 0.000 0.208 165 L C 1.762 178.481 176.870 -0.252 0.000 1.077 165 L CA 1.749 56.448 54.840 -0.234 0.000 0.747 165 L CB -0.531 41.316 42.059 -0.353 0.000 0.896 165 L HN 0.052 nan 8.230 nan 0.000 0.432 166 F N 0.114 119.970 119.950 -0.157 0.000 2.216 166 F HA -0.100 4.435 4.527 0.014 0.000 0.300 166 F C 2.671 178.343 175.800 -0.213 0.000 1.085 166 F CA 1.247 59.142 58.000 -0.174 0.000 1.326 166 F CB -0.626 38.273 39.000 -0.168 0.000 1.027 166 F HN 0.065 nan 8.300 nan 0.000 0.497 167 R N -0.011 120.418 120.500 -0.118 0.000 2.066 167 R HA -0.143 4.207 4.340 0.016 0.000 0.232 167 R C 2.556 178.750 176.300 -0.177 0.000 1.131 167 R CA 1.679 57.709 56.100 -0.118 0.000 0.955 167 R CB -0.696 29.504 30.300 -0.168 0.000 0.851 167 R HN 0.379 nan 8.270 nan 0.000 0.432 168 S N 0.883 116.459 115.700 -0.206 0.000 2.382 168 S HA -0.112 4.367 4.470 0.016 0.000 0.228 168 S C 2.069 176.594 174.600 -0.124 0.000 1.027 168 S CA 0.966 59.007 58.200 -0.266 0.000 0.991 168 S CB -0.425 62.711 63.200 -0.107 0.000 0.823 168 S HN 0.236 nan 8.310 nan 0.000 0.469 169 L N 1.159 122.295 121.223 -0.146 0.000 2.109 169 L HA 0.050 4.400 4.340 0.016 0.000 0.207 169 L C 3.242 179.914 176.870 -0.330 0.000 1.086 169 L CA 1.026 55.684 54.840 -0.304 0.000 0.760 169 L CB -0.913 40.965 42.059 -0.302 0.000 0.910 169 L HN 0.475 nan 8.230 nan 0.000 0.437 170 A N -0.480 122.280 122.820 -0.100 0.000 1.902 170 A HA -0.292 4.038 4.320 0.016 0.000 0.217 170 A C 2.186 179.798 177.584 0.046 0.000 1.181 170 A CA 1.627 53.669 52.037 0.008 0.000 0.623 170 A CB -0.845 18.204 19.000 0.083 0.000 0.818 170 A HN 0.480 nan 8.150 nan 0.000 0.443 171 Y N 1.238 121.482 120.300 -0.094 0.000 2.133 171 Y HA -0.194 4.374 4.550 0.029 0.000 0.287 171 Y C 2.173 178.150 175.900 0.128 0.000 1.134 171 Y CA 2.127 60.205 58.100 -0.036 0.000 1.133 171 Y CB -0.271 38.062 38.460 -0.212 0.000 0.987 171 Y HN 0.401 nan 8.280 nan 0.000 0.502 172 I N -2.276 118.381 120.570 0.146 0.000 2.315 172 I HA -0.265 3.915 4.170 0.016 0.000 0.248 172 I C 1.961 178.247 176.117 0.281 0.000 1.117 172 I CA 1.917 63.356 61.300 0.231 0.000 1.404 172 I CB -1.024 37.200 38.000 0.373 0.000 1.071 172 I HN 0.260 nan 8.210 nan 0.000 0.419 173 H N 1.457 120.582 119.070 0.091 0.000 2.457 173 H HA -0.096 4.470 4.556 0.017 0.000 0.294 173 H C 2.586 177.902 175.328 -0.021 0.000 1.064 173 H CA 1.131 57.217 56.048 0.064 0.000 1.330 173 H CB 0.096 29.903 29.762 0.074 0.000 1.395 173 H HN 0.575 nan 8.280 nan 0.000 0.541 174 S N 0.395 116.083 115.700 -0.021 0.000 2.474 174 S HA -0.116 4.364 4.470 0.016 0.000 0.235 174 S C 1.259 175.639 174.600 -0.367 0.000 0.997 174 S CA 0.765 58.828 58.200 -0.229 0.000 0.949 174 S CB -0.439 62.533 63.200 -0.379 0.000 0.766 174 S HN 0.290 nan 8.310 nan 0.000 0.517 175 F N 1.490 121.396 119.950 -0.074 0.000 2.664 175 F HA 0.439 4.961 4.527 -0.008 0.000 0.303 175 F C 1.849 177.636 175.800 -0.021 0.000 1.092 175 F CA 0.009 57.965 58.000 -0.072 0.000 1.305 175 F CB 0.293 39.218 39.000 -0.125 0.000 1.054 175 F HN 0.360 nan 8.300 nan 0.000 0.565 176 G N 1.309 110.186 108.800 0.127 0.000 2.162 176 G HA2 -0.321 3.649 3.960 0.016 0.000 0.260 176 G HA3 -0.321 3.649 3.960 0.016 0.000 0.260 176 G C 0.237 175.197 174.900 0.100 0.000 0.976 176 G CA -0.104 45.045 45.100 0.082 0.000 0.655 176 G HN 0.331 nan 8.290 nan 0.000 0.533 177 I N 0.578 121.254 120.570 0.178 0.000 2.342 177 I HA 0.406 4.586 4.170 0.016 0.000 0.291 177 I C 0.723 176.995 176.117 0.259 0.000 1.010 177 I CA -0.717 60.699 61.300 0.194 0.000 1.308 177 I CB 1.394 39.526 38.000 0.220 0.000 1.400 177 I HN 0.209 nan 8.210 nan 0.000 0.488 178 C N 6.637 126.052 119.300 0.192 0.000 2.329 178 C HA 0.286 4.756 4.460 0.016 0.000 0.329 178 C C 1.706 176.834 174.990 0.231 0.000 1.275 178 C CA -0.422 58.727 59.018 0.217 0.000 1.726 178 C CB 0.555 28.374 27.740 0.132 0.000 2.291 178 C HN 0.877 nan 8.230 nan 0.000 0.514 179 H N 3.668 122.832 119.070 0.157 0.000 2.333 179 H HA 0.021 4.587 4.556 0.017 0.000 0.302 179 H C 1.310 176.632 175.328 -0.011 0.000 1.075 179 H CA 2.156 58.198 56.048 -0.010 0.000 1.348 179 H CB 0.110 29.794 29.762 -0.129 0.000 1.393 179 H HN 0.887 nan 8.280 nan 0.000 0.509 180 R N -0.367 120.256 120.500 0.206 0.000 3.954 180 R HA -0.181 4.169 4.340 0.016 0.000 0.422 180 R C -0.584 175.800 176.300 0.139 0.000 1.091 180 R CA 1.117 57.289 56.100 0.121 0.000 1.168 180 R CB -1.724 28.610 30.300 0.056 0.000 1.752 180 R HN 0.350 nan 8.270 nan 0.000 0.547 181 D N 0.190 120.790 120.400 0.334 0.000 3.216 181 D HA 0.182 4.832 4.640 0.016 0.000 0.348 181 D C -0.502 175.862 176.300 0.106 0.000 1.407 181 D CA -0.300 53.819 54.000 0.197 0.000 0.744 181 D CB 0.343 41.207 40.800 0.106 0.000 1.264 181 D HN 0.034 nan 8.370 nan 0.000 0.543 182 I N 2.598 123.154 120.570 -0.023 0.000 2.505 182 I HA 0.183 4.362 4.170 0.016 0.000 0.287 182 I C 0.628 176.566 176.117 -0.298 0.000 1.104 182 I CA 0.404 61.545 61.300 -0.265 0.000 1.387 182 I CB -0.084 37.796 38.000 -0.200 0.000 1.404 182 I HN 0.237 nan 8.210 nan 0.000 0.528 183 K N 6.291 126.435 120.400 -0.426 0.000 2.597 183 K HA 0.491 4.821 4.320 0.016 0.000 0.282 183 K C -2.909 173.417 176.600 -0.457 0.000 0.975 183 K CA -1.365 54.494 56.287 -0.714 0.000 0.867 183 K CB 1.423 33.539 32.500 -0.640 0.000 1.465 183 K HN -0.109 nan 8.250 nan 0.000 0.417 184 P HA -0.215 nan 4.420 nan 0.000 0.217 184 P C 0.792 178.041 177.300 -0.086 0.000 1.151 184 P CA 1.514 64.539 63.100 -0.126 0.000 0.849 184 P CB 0.138 31.889 31.700 0.084 0.000 0.787 185 Q N -1.504 118.205 119.800 -0.152 0.000 2.364 185 Q HA -0.082 4.268 4.340 0.016 0.000 0.209 185 Q C 0.885 176.779 176.000 -0.177 0.000 0.977 185 Q CA 0.766 56.450 55.803 -0.199 0.000 0.885 185 Q CB -0.430 28.092 28.738 -0.361 0.000 0.941 185 Q HN 0.310 nan 8.270 nan 0.000 0.464 186 N N -0.143 118.441 118.700 -0.194 0.000 2.235 186 N HA 0.140 4.890 4.740 0.016 0.000 0.209 186 N C -0.748 174.656 175.510 -0.177 0.000 1.122 186 N CA 0.266 53.212 53.050 -0.173 0.000 0.845 186 N CB 0.697 39.074 38.487 -0.183 0.000 1.004 186 N HN 0.142 nan 8.380 nan 0.000 0.499 187 L N 1.593 122.710 121.223 -0.175 0.000 2.301 187 L HA 0.442 4.791 4.340 0.016 0.000 0.278 187 L C -0.251 176.515 176.870 -0.175 0.000 1.022 187 L CA -0.462 54.269 54.840 -0.180 0.000 0.854 187 L CB 1.190 43.131 42.059 -0.198 0.000 1.226 187 L HN -0.219 nan 8.230 nan 0.000 0.429 188 L N 4.472 125.600 121.223 -0.157 0.000 2.371 188 L HA 0.523 4.873 4.340 0.016 0.000 0.272 188 L C -0.317 176.425 176.870 -0.214 0.000 1.124 188 L CA -0.340 54.399 54.840 -0.169 0.000 0.816 188 L CB 1.091 43.065 42.059 -0.143 0.000 1.129 188 L HN 0.470 nan 8.230 nan 0.000 0.448 189 L N 2.282 123.364 121.223 -0.235 0.000 2.408 189 L HA 0.424 4.774 4.340 0.016 0.000 0.268 189 L C -0.705 176.057 176.870 -0.180 0.000 0.986 189 L CA -0.562 54.119 54.840 -0.267 0.000 0.820 189 L CB 2.503 44.323 42.059 -0.399 0.000 1.303 189 L HN 0.554 nan 8.230 nan 0.000 0.411 190 D N 3.715 124.044 120.400 -0.117 0.000 2.373 190 D HA 0.250 4.900 4.640 0.016 0.000 0.227 190 D C -1.989 174.296 176.300 -0.025 0.000 1.091 190 D CA -1.742 52.213 54.000 -0.074 0.000 0.840 190 D CB 2.437 43.209 40.800 -0.047 0.000 1.060 190 D HN 0.174 nan 8.370 nan 0.000 0.502 191 P HA -0.156 nan 4.420 nan 0.000 0.216 191 P C 0.621 177.936 177.300 0.025 0.000 1.157 191 P CA 1.178 64.267 63.100 -0.018 0.000 0.880 191 P CB 0.407 32.084 31.700 -0.039 0.000 0.791 192 D N -2.002 118.413 120.400 0.024 0.000 2.213 192 D HA -0.055 4.595 4.640 0.016 0.000 0.205 192 D C 1.792 178.126 176.300 0.057 0.000 0.961 192 D CA 1.764 55.789 54.000 0.041 0.000 0.853 192 D CB -0.714 40.101 40.800 0.026 0.000 0.967 192 D HN 0.311 nan 8.370 nan 0.000 0.496 193 T N -2.503 112.081 114.554 0.050 0.000 3.044 193 T HA 0.455 4.815 4.350 0.016 0.000 0.250 193 T C 1.330 176.081 174.700 0.085 0.000 1.081 193 T CA 0.628 62.758 62.100 0.050 0.000 1.040 193 T CB 0.467 69.348 68.868 0.022 0.000 0.962 193 T HN 0.146 nan 8.240 nan 0.000 0.506 194 A N 0.154 123.058 122.820 0.141 0.000 2.887 194 A HA -0.097 4.233 4.320 0.016 0.000 0.257 194 A C 0.403 178.123 177.584 0.227 0.000 1.372 194 A CA 0.624 52.825 52.037 0.272 0.000 0.879 194 A CB -2.645 16.517 19.000 0.271 0.000 1.082 194 A HN 0.601 nan 8.150 nan 0.000 0.703 195 V N 0.196 120.168 119.914 0.095 0.000 2.583 195 V HA 0.518 4.648 4.120 0.016 0.000 0.287 195 V C 0.531 176.623 176.094 -0.004 0.000 1.051 195 V CA 0.603 62.926 62.300 0.038 0.000 1.010 195 V CB 1.526 33.343 31.823 -0.011 0.000 0.988 195 V HN 0.692 nan 8.190 nan 0.000 0.478 196 L N 5.917 127.136 121.223 -0.006 0.000 2.346 196 L HA 0.649 4.999 4.340 0.016 0.000 0.276 196 L C -0.471 176.364 176.870 -0.058 0.000 1.006 196 L CA -0.416 54.375 54.840 -0.082 0.000 0.817 196 L CB 1.436 43.452 42.059 -0.073 0.000 1.272 196 L HN 0.563 nan 8.230 nan 0.000 0.421 197 K N 4.977 125.330 120.400 -0.077 0.000 2.471 197 K HA 0.393 4.723 4.320 0.016 0.000 0.252 197 K C -1.359 175.222 176.600 -0.032 0.000 0.938 197 K CA -0.855 55.413 56.287 -0.033 0.000 0.796 197 K CB 2.380 34.864 32.500 -0.026 0.000 1.161 197 K HN 0.422 nan 8.250 nan 0.000 0.425 198 L N 3.991 125.221 121.223 0.012 0.000 2.416 198 L HA 0.289 4.639 4.340 0.016 0.000 0.272 198 L C -0.318 176.638 176.870 0.144 0.000 1.161 198 L CA 0.233 55.075 54.840 0.004 0.000 0.845 198 L CB 0.273 42.346 42.059 0.023 0.000 1.119 198 L HN 0.920 nan 8.230 nan 0.000 0.464 199 C N 1.990 121.340 119.300 0.084 0.000 3.259 199 C HA 0.728 5.197 4.460 0.016 0.000 0.328 199 C C -0.344 174.731 174.990 0.142 0.000 1.425 199 C CA -0.671 58.465 59.018 0.197 0.000 1.465 199 C CB 1.276 29.072 27.740 0.092 0.000 1.890 199 C HN 0.988 nan 8.230 nan 0.000 0.450 200 D N -0.309 120.212 120.400 0.201 0.000 4.044 200 D HA -0.161 4.489 4.640 0.016 0.000 0.242 200 D C -0.651 175.625 176.300 -0.040 0.000 1.076 200 D CA 0.430 54.505 54.000 0.125 0.000 1.171 200 D CB -1.080 39.720 40.800 0.001 0.000 0.866 200 D HN 0.599 nan 8.370 nan 0.000 0.413 201 F N 0.716 120.683 119.950 0.027 0.000 2.660 201 F HA 0.369 4.903 4.527 0.012 0.000 0.297 201 F C 2.254 178.033 175.800 -0.034 0.000 1.132 201 F CA 0.219 58.166 58.000 -0.087 0.000 1.372 201 F CB 0.502 39.483 39.000 -0.032 0.000 1.003 201 F HN 0.381 nan 8.300 nan 0.000 0.524 202 G N -0.767 108.161 108.800 0.213 0.000 2.498 202 G HA2 -0.166 3.804 3.960 0.016 0.000 0.219 202 G HA3 -0.166 3.804 3.960 0.016 0.000 0.219 202 G C 1.527 176.470 174.900 0.072 0.000 1.119 202 G CA 0.948 46.179 45.100 0.219 0.000 0.766 202 G HN 0.350 nan 8.290 nan 0.000 0.552 203 S N -0.324 115.409 115.700 0.055 0.000 2.559 203 S HA 0.546 5.026 4.470 0.016 0.000 0.226 203 S C 1.164 175.733 174.600 -0.053 0.000 1.000 203 S CA -0.000 58.205 58.200 0.009 0.000 0.948 203 S CB 0.648 63.871 63.200 0.038 0.000 0.870 203 S HN 0.594 nan 8.310 nan 0.000 0.497 204 A N 2.283 125.048 122.820 -0.092 0.000 2.483 204 A HA 0.520 4.850 4.320 0.016 0.000 0.238 204 A C 0.270 177.880 177.584 0.042 0.000 1.070 204 A CA 0.349 52.375 52.037 -0.018 0.000 0.770 204 A CB 0.254 19.326 19.000 0.120 0.000 1.008 204 A HN 0.309 nan 8.150 nan 0.000 0.497 205 K N 0.869 121.309 120.400 0.067 0.000 2.572 205 K HA 0.238 4.568 4.320 0.016 0.000 0.263 205 K C -1.072 175.562 176.600 0.058 0.000 0.932 205 K CA -0.479 55.836 56.287 0.048 0.000 0.838 205 K CB 1.461 33.975 32.500 0.025 0.000 1.366 205 K HN 0.866 nan 8.250 nan 0.000 0.425 206 Q N 4.618 124.441 119.800 0.039 0.000 2.293 206 Q HA 0.228 4.578 4.340 0.016 0.000 0.263 206 Q C -0.984 175.022 176.000 0.010 0.000 1.002 206 Q CA -0.299 55.527 55.803 0.038 0.000 0.910 206 Q CB 0.559 29.316 28.738 0.031 0.000 1.185 206 Q HN 0.453 nan 8.270 nan 0.000 0.401 207 L N 4.598 125.823 121.223 0.003 0.000 2.276 207 L HA 0.427 4.777 4.340 0.016 0.000 0.286 207 L C -0.646 176.201 176.870 -0.039 0.000 1.061 207 L CA -0.857 53.959 54.840 -0.039 0.000 0.807 207 L CB 1.296 43.325 42.059 -0.050 0.000 1.177 207 L HN 0.437 nan 8.230 nan 0.000 0.429 208 V N 3.857 123.739 119.914 -0.054 0.000 2.448 208 V HA 0.382 4.512 4.120 0.016 0.000 0.295 208 V C 0.358 176.420 176.094 -0.054 0.000 1.025 208 V CA -0.988 61.287 62.300 -0.041 0.000 0.859 208 V CB 1.757 33.561 31.823 -0.031 0.000 0.988 208 V HN 0.669 nan 8.190 nan 0.000 0.431 209 R N 2.730 123.205 120.500 -0.041 0.000 2.538 209 R HA 0.073 4.423 4.340 0.016 0.000 0.273 209 R C 1.498 177.773 176.300 -0.043 0.000 0.967 209 R CA 1.214 57.290 56.100 -0.041 0.000 1.101 209 R CB -0.310 29.975 30.300 -0.025 0.000 0.908 209 R HN 1.275 nan 8.270 nan 0.000 0.411 210 G N 2.195 110.966 108.800 -0.048 0.000 2.245 210 G HA2 -0.321 3.649 3.960 0.016 0.000 0.264 210 G HA3 -0.321 3.649 3.960 0.016 0.000 0.264 210 G C -0.112 174.755 174.900 -0.054 0.000 0.985 210 G CA 0.520 45.593 45.100 -0.044 0.000 0.625 210 G HN 0.627 nan 8.290 nan 0.000 0.536 211 E N 1.384 121.543 120.200 -0.069 0.000 2.197 211 E HA 0.452 4.812 4.350 0.016 0.000 0.281 211 E C -2.554 173.979 176.600 -0.111 0.000 0.995 211 E CA -1.962 54.393 56.400 -0.074 0.000 0.808 211 E CB 1.443 31.102 29.700 -0.067 0.000 1.093 211 E HN 0.177 nan 8.360 nan 0.000 0.394 212 P HA 0.130 nan 4.420 nan 0.000 0.275 212 P C -0.923 176.287 177.300 -0.151 0.000 1.228 212 P CA -0.332 62.695 63.100 -0.120 0.000 0.786 212 P CB 0.691 32.351 31.700 -0.067 0.000 0.927 213 N N 0.264 118.831 118.700 -0.221 0.000 2.229 213 N HA 0.292 5.042 4.740 0.016 0.000 0.298 213 N C -0.804 174.671 175.510 -0.059 0.000 1.114 213 N CA -0.648 52.284 53.050 -0.197 0.000 0.776 213 N CB 2.057 40.301 38.487 -0.405 0.000 1.501 213 N HN 0.159 nan 8.380 nan 0.000 0.474 214 V N -0.090 119.774 119.914 -0.084 0.000 2.763 214 V HA 0.120 4.249 4.120 0.016 0.000 0.306 214 V C 1.292 177.341 176.094 -0.075 0.000 1.059 214 V CA 0.019 62.191 62.300 -0.215 0.000 1.138 214 V CB 0.687 32.038 31.823 -0.786 0.000 0.940 214 V HN 0.827 nan 8.190 nan 0.000 0.489 215 S N 2.201 117.886 115.700 -0.024 0.000 2.575 215 S HA 0.063 4.543 4.470 0.016 0.000 0.215 215 S C 0.942 175.535 174.600 -0.011 0.000 0.966 215 S CA 0.423 58.646 58.200 0.038 0.000 0.911 215 S CB -0.684 62.582 63.200 0.111 0.000 0.780 215 S HN 1.151 nan 8.310 nan 0.000 0.514 216 Y N 1.443 121.766 120.300 0.037 0.000 2.495 216 Y HA 0.604 5.166 4.550 0.021 0.000 0.293 216 Y C 0.106 176.015 175.900 0.015 0.000 1.186 216 Y CA -2.127 55.981 58.100 0.014 0.000 1.266 216 Y CB -1.234 37.236 38.460 0.017 0.000 1.101 216 Y HN 0.231 nan 8.280 nan 0.000 0.517 217 I N -1.885 118.649 120.570 -0.060 0.000 3.078 217 I HA 0.576 4.756 4.170 0.016 0.000 0.318 217 I C 0.455 176.577 176.117 0.008 0.000 1.016 217 I CA -1.895 59.403 61.300 -0.003 0.000 1.130 217 I CB 0.553 38.525 38.000 -0.047 0.000 1.397 217 I HN 0.172 nan 8.210 nan 0.000 0.570 218 C N 1.610 120.934 119.300 0.040 0.000 0.169 218 C HA -0.089 4.381 4.460 0.016 0.000 0.017 218 C C 0.403 175.442 174.990 0.081 0.000 0.171 218 C CA -0.071 58.983 59.018 0.060 0.000 0.501 218 C CB -2.055 25.707 27.740 0.037 0.000 3.212 218 C HN 1.067 nan 8.230 nan 0.000 1.118 219 S N 5.904 121.670 115.700 0.110 0.000 2.564 219 S HA 0.395 4.875 4.470 0.016 0.000 0.278 219 S C 1.169 175.847 174.600 0.130 0.000 1.333 219 S CA 0.050 58.313 58.200 0.105 0.000 1.048 219 S CB 1.406 64.667 63.200 0.102 0.000 0.900 219 S HN 1.079 nan 8.310 nan 0.000 0.505 220 R N 3.181 123.680 120.500 -0.000 0.000 2.344 220 R HA -0.320 4.029 4.340 0.016 0.000 0.210 220 R C 1.320 177.650 176.300 0.050 0.000 1.089 220 R CA 2.609 58.678 56.100 -0.052 0.000 0.748 220 R CB -1.851 28.289 30.300 -0.267 0.000 0.934 220 R HN 0.828 nan 8.270 nan 0.000 0.364 221 Y N -1.081 119.138 120.300 -0.134 0.000 2.569 221 Y HA -0.089 4.471 4.550 0.016 0.000 0.293 221 Y C 1.235 176.870 175.900 -0.441 0.000 1.144 221 Y CA 0.262 58.153 58.100 -0.348 0.000 1.321 221 Y CB -0.171 37.911 38.460 -0.630 0.000 0.982 221 Y HN 0.190 nan 8.280 nan 0.000 0.558 222 Y N -0.345 120.147 120.300 0.321 0.000 2.507 222 Y HA 0.195 4.755 4.550 0.016 0.000 0.254 222 Y C 0.501 176.609 175.900 0.346 0.000 1.171 222 Y CA -0.899 57.393 58.100 0.319 0.000 1.238 222 Y CB 0.052 38.627 38.460 0.193 0.000 1.148 222 Y HN -0.148 nan 8.280 nan 0.000 0.525 223 R N 1.352 122.026 120.500 0.290 0.000 2.389 223 R HA 0.513 4.863 4.340 0.016 0.000 0.295 223 R C 0.308 176.531 176.300 -0.128 0.000 1.075 223 R CA -0.216 55.945 56.100 0.101 0.000 1.005 223 R CB 0.736 31.036 30.300 -0.001 0.000 0.987 223 R HN 0.138 nan 8.270 nan 0.000 0.452 224 A N 5.093 127.705 122.820 -0.346 0.000 2.445 224 A HA 0.185 4.515 4.320 0.016 0.000 0.242 224 A C -1.392 175.735 177.584 -0.762 0.000 1.075 224 A CA -1.254 50.186 52.037 -0.996 0.000 0.777 224 A CB 0.069 18.794 19.000 -0.460 0.000 1.013 224 A HN 0.485 nan 8.150 nan 0.000 0.493 225 P HA -0.240 nan 4.420 nan 0.000 0.216 225 P C 1.334 178.524 177.300 -0.183 0.000 1.153 225 P CA 1.757 64.547 63.100 -0.517 0.000 0.858 225 P CB 0.012 31.514 31.700 -0.329 0.000 0.789 226 E N 0.319 120.472 120.200 -0.079 0.000 2.160 226 E HA -0.167 4.193 4.350 0.016 0.000 0.195 226 E C 1.944 178.568 176.600 0.039 0.000 0.991 226 E CA 1.211 57.669 56.400 0.096 0.000 0.810 226 E CB -1.306 28.443 29.700 0.082 0.000 0.742 226 E HN 0.293 nan 8.360 nan 0.000 0.466 227 L N 0.419 121.570 121.223 -0.120 0.000 2.109 227 L HA -0.033 4.317 4.340 0.016 0.000 0.207 227 L C 2.804 179.617 176.870 -0.095 0.000 1.086 227 L CA 0.722 55.483 54.840 -0.132 0.000 0.760 227 L CB -0.358 41.560 42.059 -0.234 0.000 0.910 227 L HN 0.035 nan 8.230 nan 0.000 0.437 228 I N -0.718 119.737 120.570 -0.191 0.000 2.226 228 I HA -0.294 3.886 4.170 0.016 0.000 0.245 228 I C 1.964 177.954 176.117 -0.211 0.000 1.100 228 I CA 1.442 62.591 61.300 -0.251 0.000 1.374 228 I CB -0.249 37.493 38.000 -0.429 0.000 1.057 228 I HN 0.117 nan 8.210 nan 0.000 0.413 229 F N 1.075 120.998 119.950 -0.045 0.000 2.771 229 F HA 0.116 4.652 4.527 0.015 0.000 0.299 229 F C 1.877 177.691 175.800 0.022 0.000 1.177 229 F CA 0.770 58.768 58.000 -0.003 0.000 1.450 229 F CB -0.740 38.265 39.000 0.007 0.000 1.114 229 F HN 0.228 nan 8.300 nan 0.000 0.587 230 G N -0.019 108.876 108.800 0.158 0.000 2.136 230 G HA2 -0.141 3.829 3.960 0.016 0.000 0.242 230 G HA3 -0.141 3.829 3.960 0.016 0.000 0.242 230 G C 0.445 175.435 174.900 0.151 0.000 0.989 230 G CA -0.113 45.068 45.100 0.135 0.000 0.682 230 G HN 0.657 nan 8.290 nan 0.000 0.522 231 A N -0.019 122.907 122.820 0.176 0.000 2.445 231 A HA 0.669 4.999 4.320 0.016 0.000 0.242 231 A C 1.478 179.207 177.584 0.242 0.000 1.075 231 A CA 1.486 53.635 52.037 0.185 0.000 0.777 231 A CB 0.341 19.460 19.000 0.198 0.000 1.013 231 A HN 1.581 nan 8.150 nan 0.000 0.493 232 T N -2.015 112.618 114.554 0.132 0.000 3.040 232 T HA 0.145 4.504 4.350 0.016 0.000 0.266 232 T C 0.133 174.735 174.700 -0.164 0.000 1.005 232 T CA 0.527 62.646 62.100 0.032 0.000 0.906 232 T CB -0.003 68.868 68.868 0.005 0.000 1.082 232 T HN 0.674 nan 8.240 nan 0.000 0.531 233 D N 0.953 121.303 120.400 -0.083 0.000 2.559 233 D HA 0.094 4.744 4.640 0.016 0.000 0.234 233 D C 0.306 176.539 176.300 -0.112 0.000 1.226 233 D CA -0.837 53.081 54.000 -0.136 0.000 0.830 233 D CB -0.986 39.787 40.800 -0.045 0.000 1.028 233 D HN 0.615 nan 8.370 nan 0.000 0.492 234 Y N 0.575 120.877 120.300 0.004 0.000 2.385 234 Y HA 0.452 5.015 4.550 0.022 0.000 0.346 234 Y C 0.962 176.862 175.900 0.000 0.000 1.270 234 Y CA -0.829 57.275 58.100 0.008 0.000 1.472 234 Y CB 0.058 38.523 38.460 0.008 0.000 1.354 234 Y HN -0.044 nan 8.280 nan 0.000 0.611 235 T N -2.669 112.022 114.554 0.228 0.000 2.844 235 T HA 0.318 4.678 4.350 0.016 0.000 0.274 235 T C 0.766 175.555 174.700 0.148 0.000 0.991 235 T CA -0.436 61.734 62.100 0.117 0.000 0.983 235 T CB 0.967 69.871 68.868 0.059 0.000 1.310 235 T HN 0.620 nan 8.240 nan 0.000 0.596 236 S N 0.720 116.413 115.700 -0.012 0.000 2.507 236 S HA -0.056 4.424 4.470 0.016 0.000 0.235 236 S C 2.125 176.720 174.600 -0.008 0.000 0.988 236 S CA 1.022 59.115 58.200 -0.178 0.000 0.944 236 S CB -0.755 62.002 63.200 -0.737 0.000 0.762 236 S HN 0.873 nan 8.310 nan 0.000 0.526 237 S N 2.122 117.876 115.700 0.091 0.000 2.547 237 S HA -0.068 4.412 4.470 0.016 0.000 0.235 237 S C 1.722 176.462 174.600 0.234 0.000 0.980 237 S CA 0.719 59.031 58.200 0.188 0.000 0.941 237 S CB -0.997 62.307 63.200 0.173 0.000 0.763 237 S HN 0.769 nan 8.310 nan 0.000 0.532 238 I N -0.671 120.011 120.570 0.186 0.000 2.493 238 I HA -0.064 4.116 4.170 0.016 0.000 0.254 238 I C 1.504 177.769 176.117 0.246 0.000 1.160 238 I CA 1.447 62.844 61.300 0.162 0.000 1.445 238 I CB -0.498 37.492 38.000 -0.017 0.000 1.086 238 I HN -0.020 nan 8.210 nan 0.000 0.433 239 D N 1.473 122.030 120.400 0.261 0.000 2.178 239 D HA -0.082 4.568 4.640 0.016 0.000 0.202 239 D C 2.503 178.974 176.300 0.285 0.000 0.974 239 D CA 1.120 55.284 54.000 0.273 0.000 0.841 239 D CB -0.104 40.916 40.800 0.365 0.000 0.953 239 D HN 0.311 nan 8.370 nan 0.000 0.478 240 V N 0.778 120.901 119.914 0.348 0.000 2.358 240 V HA -0.171 3.959 4.120 0.016 0.000 0.246 240 V C 2.147 178.441 176.094 0.334 0.000 1.047 240 V CA 1.116 63.631 62.300 0.359 0.000 1.035 240 V CB -0.374 31.650 31.823 0.336 0.000 0.658 240 V HN 0.398 nan 8.190 nan 0.000 0.452 241 W N 1.024 122.435 121.300 0.185 0.000 2.355 241 W HA -0.209 4.460 4.660 0.015 0.000 0.309 241 W C 2.485 179.122 176.519 0.197 0.000 1.206 241 W CA 2.078 59.531 57.345 0.181 0.000 1.284 241 W CB -0.539 29.012 29.460 0.151 0.000 1.145 241 W HN 0.318 nan 8.180 nan 0.000 0.502 242 S N 1.075 117.039 115.700 0.439 0.000 2.370 242 S HA -0.195 4.285 4.470 0.016 0.000 0.226 242 S C 2.137 176.830 174.600 0.156 0.000 1.033 242 S CA 1.963 60.367 58.200 0.340 0.000 1.011 242 S CB -0.877 62.479 63.200 0.260 0.000 0.852 242 S HN 0.375 nan 8.310 nan 0.000 0.457 243 A N 1.386 124.251 122.820 0.074 0.000 1.933 243 A HA 0.064 4.393 4.320 0.016 0.000 0.218 243 A C 2.337 179.911 177.584 -0.016 0.000 1.175 243 A CA 1.715 53.710 52.037 -0.070 0.000 0.628 243 A CB -1.362 17.504 19.000 -0.224 0.000 0.814 243 A HN 0.529 nan 8.150 nan 0.000 0.444 244 G N -1.077 107.737 108.800 0.023 0.000 2.432 244 G HA2 -0.232 3.738 3.960 0.016 0.000 0.219 244 G HA3 -0.232 3.738 3.960 0.016 0.000 0.219 244 G C 1.520 176.352 174.900 -0.113 0.000 1.135 244 G CA 1.281 46.342 45.100 -0.065 0.000 0.767 244 G HN 0.525 nan 8.290 nan 0.000 0.550 245 C N -0.181 119.068 119.300 -0.084 0.000 2.440 245 C HA 0.047 4.517 4.460 0.016 0.000 0.278 245 C C 3.033 178.095 174.990 0.121 0.000 1.295 245 C CA 0.528 59.545 59.018 -0.002 0.000 1.738 245 C CB -0.770 27.080 27.740 0.184 0.000 1.987 245 C HN 0.293 nan 8.230 nan 0.000 0.492 246 V N 0.967 120.967 119.914 0.143 0.000 2.307 246 V HA -0.183 3.947 4.120 0.016 0.000 0.245 246 V C 2.373 178.496 176.094 0.049 0.000 1.045 246 V CA 1.952 64.315 62.300 0.104 0.000 1.024 246 V CB -0.781 31.030 31.823 -0.019 0.000 0.651 246 V HN 0.518 nan 8.190 nan 0.000 0.449 247 L N 1.221 122.447 121.223 0.004 0.000 1.989 247 L HA -0.137 4.213 4.340 0.016 0.000 0.211 247 L C 2.455 179.300 176.870 -0.041 0.000 1.071 247 L CA 2.588 57.414 54.840 -0.024 0.000 0.749 247 L CB -1.067 40.953 42.059 -0.064 0.000 0.890 247 L HN 0.213 nan 8.230 nan 0.000 0.431 248 A N -0.803 122.007 122.820 -0.016 0.000 1.908 248 A HA -0.297 4.033 4.320 0.016 0.000 0.218 248 A C 2.338 179.998 177.584 0.127 0.000 1.181 248 A CA 1.911 54.019 52.037 0.119 0.000 0.627 248 A CB -0.839 18.208 19.000 0.078 0.000 0.818 248 A HN 0.676 nan 8.150 nan 0.000 0.445 249 E N -0.198 120.037 120.200 0.058 0.000 2.077 249 E HA -0.156 4.204 4.350 0.016 0.000 0.193 249 E C 1.889 178.533 176.600 0.073 0.000 0.989 249 E CA 1.114 57.553 56.400 0.066 0.000 0.800 249 E CB -0.212 29.562 29.700 0.123 0.000 0.746 249 E HN 0.643 nan 8.360 nan 0.000 0.452 250 L N 0.424 121.685 121.223 0.064 0.000 2.141 250 L HA -0.155 4.194 4.340 0.016 0.000 0.209 250 L C 2.450 179.339 176.870 0.032 0.000 1.094 250 L CA 0.641 55.511 54.840 0.050 0.000 0.763 250 L CB -0.257 41.839 42.059 0.061 0.000 0.908 250 L HN 0.255 nan 8.230 nan 0.000 0.437 251 L N -0.824 120.413 121.223 0.022 0.000 2.109 251 L HA -0.172 4.178 4.340 0.016 0.000 0.207 251 L C 2.365 179.319 176.870 0.139 0.000 1.086 251 L CA 1.023 55.864 54.840 0.002 0.000 0.760 251 L CB -0.251 41.672 42.059 -0.226 0.000 0.910 251 L HN 0.242 nan 8.230 nan 0.000 0.437 252 L N -0.953 120.390 121.223 0.200 0.000 2.209 252 L HA 0.077 4.426 4.340 0.016 0.000 0.207 252 L C 1.622 178.533 176.870 0.068 0.000 1.094 252 L CA 0.945 55.874 54.840 0.150 0.000 0.790 252 L CB -0.251 41.854 42.059 0.078 0.000 0.932 252 L HN 0.485 nan 8.230 nan 0.000 0.447 253 G N -0.286 108.547 108.800 0.055 0.000 2.176 253 G HA2 -0.218 3.751 3.960 0.016 0.000 0.232 253 G HA3 -0.218 3.751 3.960 0.016 0.000 0.232 253 G C 0.092 175.005 174.900 0.021 0.000 0.986 253 G CA 0.278 45.402 45.100 0.041 0.000 0.643 253 G HN 0.470 nan 8.290 nan 0.000 0.522 254 Q N -1.393 118.411 119.800 0.007 0.000 2.633 254 Q HA 0.617 4.967 4.340 0.016 0.000 0.289 254 Q C -3.404 172.565 176.000 -0.051 0.000 0.940 254 Q CA -2.156 53.637 55.803 -0.017 0.000 0.785 254 Q CB 1.348 30.059 28.738 -0.045 0.000 1.467 254 Q HN 0.077 nan 8.270 nan 0.000 0.401 255 P HA 0.035 nan 4.420 nan 0.000 0.265 255 P C -0.101 177.030 177.300 -0.283 0.000 1.187 255 P CA 0.199 63.190 63.100 -0.182 0.000 0.766 255 P CB 0.547 32.021 31.700 -0.376 0.000 0.820 256 I N 1.831 122.185 120.570 -0.360 0.000 2.716 256 I HA 0.005 4.185 4.170 0.016 0.000 0.259 256 I C -0.020 175.756 176.117 -0.568 0.000 1.172 256 I CA 0.827 61.796 61.300 -0.552 0.000 1.478 256 I CB 0.243 37.757 38.000 -0.809 0.000 1.104 256 I HN 0.136 nan 8.210 nan 0.000 0.439 257 F N 2.836 122.666 119.950 -0.201 0.000 2.542 257 F HA 0.446 4.983 4.527 0.016 0.000 0.323 257 F C -2.208 173.423 175.800 -0.282 0.000 1.411 257 F CA -3.326 54.573 58.000 -0.168 0.000 1.124 257 F CB -0.485 38.505 39.000 -0.018 0.000 1.331 257 F HN -0.051 nan 8.300 nan 0.000 0.560 258 P HA 0.581 nan 4.420 nan 0.000 0.274 258 P C -0.005 177.220 177.300 -0.125 0.000 1.256 258 P CA -0.086 62.665 63.100 -0.582 0.000 0.795 258 P CB 2.103 33.413 31.700 -0.650 0.000 1.038 259 G N 0.106 108.933 108.800 0.044 0.000 2.322 259 G HA2 0.065 4.035 3.960 0.016 0.000 0.289 259 G HA3 0.065 4.035 3.960 0.016 0.000 0.289 259 G C -0.374 174.625 174.900 0.165 0.000 1.687 259 G CA -0.480 44.676 45.100 0.093 0.000 0.944 259 G HN 0.318 nan 8.290 nan 0.000 0.718 260 D N -0.193 120.272 120.400 0.108 0.000 2.323 260 D HA 0.126 4.776 4.640 0.016 0.000 0.209 260 D C 1.752 178.083 176.300 0.052 0.000 0.973 260 D CA 1.534 55.586 54.000 0.087 0.000 0.874 260 D CB 0.534 41.373 40.800 0.064 0.000 0.930 260 D HN 0.687 nan 8.370 nan 0.000 0.521 261 S N -1.785 113.940 115.700 0.042 0.000 2.638 261 S HA 0.580 5.060 4.470 0.016 0.000 0.302 261 S C 1.352 175.952 174.600 -0.000 0.000 1.096 261 S CA -0.380 57.829 58.200 0.015 0.000 0.953 261 S CB 1.908 65.115 63.200 0.012 0.000 1.107 261 S HN -0.014 nan 8.310 nan 0.000 0.503 262 G N 0.590 109.368 108.800 -0.036 0.000 2.442 262 G HA2 -0.125 3.845 3.960 0.016 0.000 0.219 262 G HA3 -0.125 3.845 3.960 0.016 0.000 0.219 262 G C 1.124 175.979 174.900 -0.074 0.000 1.141 262 G CA 1.040 46.092 45.100 -0.081 0.000 0.763 262 G HN 0.649 nan 8.290 nan 0.000 0.554 263 V N 1.465 121.360 119.914 -0.032 0.000 2.295 263 V HA -0.175 3.955 4.120 0.016 0.000 0.246 263 V C 2.585 178.730 176.094 0.086 0.000 1.049 263 V CA 2.206 64.547 62.300 0.069 0.000 1.024 263 V CB -0.436 31.442 31.823 0.092 0.000 0.648 263 V HN 0.284 nan 8.190 nan 0.000 0.447 264 D N -0.402 120.030 120.400 0.052 0.000 2.117 264 D HA -0.187 4.463 4.640 0.016 0.000 0.197 264 D C 2.327 178.634 176.300 0.011 0.000 0.987 264 D CA 1.261 55.287 54.000 0.043 0.000 0.829 264 D CB -0.242 40.583 40.800 0.041 0.000 0.961 264 D HN 0.539 nan 8.370 nan 0.000 0.460 265 Q N 0.071 119.867 119.800 -0.006 0.000 2.050 265 Q HA -0.063 4.287 4.340 0.016 0.000 0.202 265 Q C 2.524 178.449 176.000 -0.124 0.000 0.980 265 Q CA 0.755 56.540 55.803 -0.030 0.000 0.840 265 Q CB -0.127 28.598 28.738 -0.020 0.000 0.898 265 Q HN 0.291 nan 8.270 nan 0.000 0.424 266 L N -0.121 121.000 121.223 -0.171 0.000 2.131 266 L HA -0.183 4.167 4.340 0.016 0.000 0.210 266 L C 2.269 178.982 176.870 -0.261 0.000 1.092 266 L CA 0.621 55.282 54.840 -0.297 0.000 0.759 266 L CB -0.355 41.467 42.059 -0.396 0.000 0.903 266 L HN 0.124 nan 8.230 nan 0.000 0.435 267 V N -0.565 119.282 119.914 -0.113 0.000 2.358 267 V HA -0.207 3.922 4.120 0.016 0.000 0.246 267 V C 2.484 178.532 176.094 -0.076 0.000 1.047 267 V CA 1.477 63.741 62.300 -0.060 0.000 1.035 267 V CB -0.388 31.459 31.823 0.039 0.000 0.658 267 V HN 0.418 nan 8.190 nan 0.000 0.452 268 E N -0.046 120.117 120.200 -0.061 0.000 2.106 268 E HA -0.119 4.241 4.350 0.016 0.000 0.192 268 E C 2.145 178.716 176.600 -0.047 0.000 0.984 268 E CA 1.161 57.559 56.400 -0.004 0.000 0.806 268 E CB -0.216 29.539 29.700 0.093 0.000 0.750 268 E HN 0.570 nan 8.360 nan 0.000 0.458 269 I N 0.731 121.114 120.570 -0.312 0.000 2.202 269 I HA -0.233 3.947 4.170 0.016 0.000 0.242 269 I C 2.407 178.378 176.117 -0.242 0.000 1.091 269 I CA 0.843 61.772 61.300 -0.618 0.000 1.368 269 I CB -0.223 37.380 38.000 -0.661 0.000 1.058 269 I HN 0.017 nan 8.210 nan 0.000 0.410 270 I N 0.744 121.223 120.570 -0.152 0.000 2.226 270 I HA -0.298 3.882 4.170 0.016 0.000 0.245 270 I C 2.391 178.475 176.117 -0.056 0.000 1.100 270 I CA 1.453 62.719 61.300 -0.057 0.000 1.374 270 I CB -0.368 37.562 38.000 -0.116 0.000 1.057 270 I HN 0.157 nan 8.210 nan 0.000 0.413 271 K N 0.079 120.431 120.400 -0.080 0.000 2.211 271 K HA -0.142 4.188 4.320 0.016 0.000 0.204 271 K C 1.912 178.439 176.600 -0.123 0.000 1.047 271 K CA 1.153 57.381 56.287 -0.098 0.000 0.935 271 K CB -0.019 32.404 32.500 -0.127 0.000 0.728 271 K HN 0.230 nan 8.250 nan 0.000 0.452 272 V N 0.692 120.523 119.914 -0.138 0.000 2.581 272 V HA -0.061 4.068 4.120 0.016 0.000 0.240 272 V C 1.837 177.741 176.094 -0.317 0.000 1.054 272 V CA 0.929 63.065 62.300 -0.273 0.000 1.076 272 V CB -0.077 31.534 31.823 -0.354 0.000 0.748 272 V HN 0.213 nan 8.190 nan 0.000 0.474 273 L N 0.218 121.321 121.223 -0.200 0.000 2.509 273 L HA 0.412 4.762 4.340 0.016 0.000 0.222 273 L C 1.149 178.056 176.870 0.062 0.000 1.123 273 L CA 0.844 55.613 54.840 -0.119 0.000 0.856 273 L CB -0.774 41.100 42.059 -0.307 0.000 0.985 273 L HN 0.555 nan 8.230 nan 0.000 0.456 274 G N 0.204 109.040 108.800 0.061 0.000 2.746 274 G HA2 -0.207 3.763 3.960 0.016 0.000 0.685 274 G HA3 -0.207 3.763 3.960 0.016 0.000 0.685 274 G C -0.237 174.756 174.900 0.154 0.000 1.350 274 G CA -0.710 44.446 45.100 0.094 0.000 0.837 274 G HN -0.024 nan 8.290 nan 0.000 0.564 275 T N 3.412 118.007 114.554 0.069 0.000 2.888 275 T HA 0.457 4.817 4.350 0.016 0.000 0.301 275 T C -1.756 172.897 174.700 -0.077 0.000 1.001 275 T CA 0.181 62.282 62.100 0.001 0.000 1.147 275 T CB 0.844 69.715 68.868 0.004 0.000 0.931 275 T HN 0.557 nan 8.240 nan 0.000 0.541 276 P HA 0.130 nan 4.420 nan 0.000 0.268 276 P C 0.388 177.516 177.300 -0.286 0.000 1.204 276 P CA -0.343 62.401 63.100 -0.595 0.000 0.768 276 P CB 0.210 31.418 31.700 -0.821 0.000 0.842 277 T N -0.146 114.283 114.554 -0.210 0.000 2.828 277 T HA 0.164 4.524 4.350 0.016 0.000 0.290 277 T C 1.307 175.901 174.700 -0.176 0.000 1.019 277 T CA -0.571 61.454 62.100 -0.127 0.000 1.031 277 T CB 0.789 69.620 68.868 -0.061 0.000 1.001 277 T HN 0.335 nan 8.240 nan 0.000 0.531 278 R N 0.094 120.515 120.500 -0.132 0.000 2.120 278 R HA -0.138 4.212 4.340 0.016 0.000 0.234 278 R C 2.113 178.323 176.300 -0.151 0.000 1.123 278 R CA 1.686 57.689 56.100 -0.161 0.000 0.975 278 R CB -0.344 29.913 30.300 -0.070 0.000 0.866 278 R HN 0.817 nan 8.270 nan 0.000 0.446 279 E N 0.821 120.968 120.200 -0.089 0.000 2.072 279 E HA -0.180 4.180 4.350 0.016 0.000 0.191 279 E C 1.887 178.440 176.600 -0.079 0.000 0.985 279 E CA 1.609 57.977 56.400 -0.054 0.000 0.801 279 E CB -0.053 29.635 29.700 -0.020 0.000 0.750 279 E HN 0.411 nan 8.360 nan 0.000 0.452 280 Q N -0.204 119.530 119.800 -0.110 0.000 2.084 280 Q HA -0.123 4.227 4.340 0.016 0.000 0.202 280 Q C 2.385 178.264 176.000 -0.202 0.000 0.978 280 Q CA 1.644 57.378 55.803 -0.116 0.000 0.844 280 Q CB -0.206 28.439 28.738 -0.156 0.000 0.898 280 Q HN 0.375 nan 8.270 nan 0.000 0.426 281 I N 0.433 120.793 120.570 -0.349 0.000 2.208 281 I HA -0.316 3.864 4.170 0.016 0.000 0.245 281 I C 2.662 178.566 176.117 -0.356 0.000 1.097 281 I CA 1.153 62.129 61.300 -0.539 0.000 1.363 281 I CB -0.333 37.158 38.000 -0.848 0.000 1.051 281 I HN 0.199 nan 8.210 nan 0.000 0.413 282 R N 1.417 121.803 120.500 -0.190 0.000 2.083 282 R HA -0.213 4.137 4.340 0.016 0.000 0.237 282 R C 2.046 178.351 176.300 0.008 0.000 1.137 282 R CA 1.874 57.983 56.100 0.015 0.000 0.951 282 R CB -0.163 30.166 30.300 0.050 0.000 0.851 282 R HN 0.403 nan 8.270 nan 0.000 0.434 283 E N -0.075 120.116 120.200 -0.014 0.000 2.150 283 E HA -0.177 4.182 4.350 0.016 0.000 0.193 283 E C 2.100 178.718 176.600 0.030 0.000 0.985 283 E CA 1.442 57.852 56.400 0.018 0.000 0.814 283 E CB -0.020 29.698 29.700 0.031 0.000 0.752 283 E HN 0.444 nan 8.360 nan 0.000 0.466 284 M N 0.166 119.766 119.600 -0.001 0.000 2.098 284 M HA -0.057 4.433 4.480 0.016 0.000 0.262 284 M C 0.781 177.117 176.300 0.060 0.000 1.072 284 M CA 0.805 56.129 55.300 0.039 0.000 1.133 284 M CB 0.128 32.750 32.600 0.037 0.000 1.344 284 M HN -0.075 nan 8.290 nan 0.000 0.414 285 N N -0.465 118.244 118.700 0.015 0.000 2.581 285 N HA 0.235 4.984 4.740 0.016 0.000 0.279 285 N C -2.433 173.133 175.510 0.094 0.000 1.124 285 N CA -1.715 51.377 53.050 0.070 0.000 0.833 285 N CB 1.496 40.047 38.487 0.107 0.000 1.338 285 N HN -0.261 nan 8.380 nan 0.000 0.533 286 P HA -0.088 nan 4.420 nan 0.000 0.217 286 P C -0.570 176.744 177.300 0.023 0.000 1.148 286 P CA 1.375 64.510 63.100 0.060 0.000 0.834 286 P CB 0.160 31.877 31.700 0.029 0.000 0.783 287 N N -1.234 117.476 118.700 0.017 0.000 2.839 287 N HA 0.116 4.866 4.740 0.016 0.000 0.314 287 N C -0.415 175.078 175.510 -0.027 0.000 1.449 287 N CA -0.563 52.458 53.050 -0.048 0.000 1.050 287 N CB -0.881 37.594 38.487 -0.019 0.000 1.364 287 N HN 0.302 nan 8.380 nan 0.000 0.512 288 Y N -2.033 118.234 120.300 -0.054 0.000 2.411 288 Y HA 0.239 4.798 4.550 0.015 0.000 0.333 288 Y C 1.209 177.097 175.900 -0.021 0.000 1.186 288 Y CA -0.504 57.555 58.100 -0.069 0.000 1.381 288 Y CB 0.512 38.855 38.460 -0.195 0.000 1.273 288 Y HN -0.062 nan 8.280 nan 0.000 0.546 289 T N 1.486 116.132 114.554 0.152 0.000 3.043 289 T HA 0.058 4.418 4.350 0.016 0.000 0.263 289 T C -0.573 174.221 174.700 0.157 0.000 1.094 289 T CA 0.763 62.914 62.100 0.086 0.000 1.127 289 T CB -0.492 68.431 68.868 0.091 0.000 0.905 289 T HN 0.828 nan 8.240 nan 0.000 0.490 290 E N -0.335 120.067 120.200 0.337 0.000 7.513 290 E HA -0.095 4.265 4.350 0.016 0.000 0.298 290 E C -1.570 175.200 176.600 0.284 0.000 0.763 290 E CA -0.120 56.472 56.400 0.321 0.000 1.442 290 E CB -0.636 29.195 29.700 0.218 0.000 0.916 290 E HN 0.249 nan 8.360 nan 0.000 0.262 291 F N 1.345 121.289 119.950 -0.011 0.000 2.613 291 F HA 0.649 5.187 4.527 0.017 0.000 0.314 291 F C -0.348 175.284 175.800 -0.280 0.000 1.075 291 F CA 0.149 58.026 58.000 -0.205 0.000 0.945 291 F CB 1.408 40.178 39.000 -0.382 0.000 1.310 291 F HN 0.313 nan 8.300 nan 0.000 0.467 292 K N 4.031 123.986 120.400 -0.741 0.000 2.264 292 K HA 0.606 4.936 4.320 0.016 0.000 0.277 292 K C -1.745 174.541 176.600 -0.522 0.000 1.067 292 K CA -0.119 55.880 56.287 -0.481 0.000 0.900 292 K CB -0.224 32.030 32.500 -0.410 0.000 1.124 292 K HN 0.520 nan 8.250 nan 0.000 0.469 293 F N 2.400 122.323 119.950 -0.045 0.000 2.469 293 F HA 0.371 4.908 4.527 0.016 0.000 0.332 293 F C -1.648 174.143 175.800 -0.014 0.000 1.103 293 F CA -2.361 55.646 58.000 0.012 0.000 0.979 293 F CB 2.222 41.271 39.000 0.082 0.000 1.137 293 F HN 0.399 nan 8.300 nan 0.000 0.463 294 P HA -0.044 nan 4.420 nan 0.000 0.262 294 P C -0.910 176.445 177.300 0.092 0.000 1.199 294 P CA -0.024 63.137 63.100 0.102 0.000 0.763 294 P CB 0.385 32.136 31.700 0.085 0.000 0.790 295 Q N 3.298 123.133 119.800 0.059 0.000 2.276 295 Q HA 0.182 4.532 4.340 0.016 0.000 0.267 295 Q C -0.588 175.431 176.000 0.032 0.000 1.135 295 Q CA 0.245 56.074 55.803 0.043 0.000 0.910 295 Q CB -0.154 28.601 28.738 0.028 0.000 1.271 295 Q HN 0.460 nan 8.270 nan 0.000 0.417 296 I N 3.795 124.384 120.570 0.031 0.000 2.530 296 I HA 0.360 4.540 4.170 0.016 0.000 0.297 296 I C -0.409 175.724 176.117 0.028 0.000 1.011 296 I CA -0.929 60.385 61.300 0.024 0.000 1.107 296 I CB 2.013 40.022 38.000 0.015 0.000 1.285 296 I HN 0.368 nan 8.210 nan 0.000 0.436 297 K N 4.052 124.469 120.400 0.028 0.000 2.156 297 K HA 0.602 4.932 4.320 0.016 0.000 0.271 297 K C -0.154 176.466 176.600 0.034 0.000 0.995 297 K CA -0.676 55.630 56.287 0.033 0.000 0.890 297 K CB 1.675 34.192 32.500 0.028 0.000 1.073 297 K HN 0.732 nan 8.250 nan 0.000 0.454 298 A N 2.485 125.326 122.820 0.036 0.000 2.591 298 A HA -0.191 4.138 4.320 0.016 0.000 0.265 298 A C -0.313 177.273 177.584 0.003 0.000 0.946 298 A CA 0.539 52.586 52.037 0.016 0.000 0.928 298 A CB -0.627 18.391 19.000 0.029 0.000 0.816 298 A HN 0.771 nan 8.150 nan 0.000 0.466 299 H N 4.980 123.968 119.070 -0.137 0.000 2.723 299 H HA 0.418 4.983 4.556 0.016 0.000 0.294 299 H C -2.055 173.177 175.328 -0.160 0.000 1.079 299 H CA -1.632 54.328 56.048 -0.147 0.000 1.411 299 H CB 0.724 30.371 29.762 -0.192 0.000 1.439 299 H HN 0.507 nan 8.280 nan 0.000 0.474 300 P HA -0.194 nan 4.420 nan 0.000 0.253 300 P C 0.334 177.514 177.300 -0.200 0.000 1.159 300 P CA 0.555 63.490 63.100 -0.275 0.000 0.779 300 P CB 0.235 31.778 31.700 -0.262 0.000 0.745 301 W N 3.155 124.408 121.300 -0.078 0.000 2.325 301 W HA -0.187 4.482 4.660 0.016 0.000 0.299 301 W C 2.384 178.923 176.519 0.033 0.000 1.215 301 W CA 1.768 59.115 57.345 0.002 0.000 1.244 301 W CB -0.955 28.537 29.460 0.053 0.000 1.140 301 W HN 0.289 nan 8.180 nan 0.000 0.523 302 T N -0.460 114.245 114.554 0.251 0.000 2.929 302 T HA -0.206 4.154 4.350 0.016 0.000 0.271 302 T C 1.505 176.275 174.700 0.116 0.000 1.085 302 T CA 1.356 63.568 62.100 0.187 0.000 1.125 302 T CB -0.229 68.698 68.868 0.099 0.000 0.874 302 T HN -0.100 nan 8.240 nan 0.000 0.494 303 K N 0.881 121.277 120.400 -0.007 0.000 2.486 303 K HA 0.123 4.453 4.320 0.016 0.000 0.194 303 K C 1.731 178.378 176.600 0.078 0.000 1.033 303 K CA 0.251 56.520 56.287 -0.029 0.000 1.004 303 K CB -0.268 32.059 32.500 -0.289 0.000 0.798 303 K HN 0.159 nan 8.250 nan 0.000 0.495 304 V N 0.280 120.200 119.914 0.010 0.000 2.346 304 V HA -0.004 4.126 4.120 0.016 0.000 0.244 304 V C 0.739 176.605 176.094 -0.380 0.000 1.037 304 V CA 1.077 63.238 62.300 -0.231 0.000 1.029 304 V CB -0.332 31.195 31.823 -0.494 0.000 0.663 304 V HN 0.013 nan 8.190 nan 0.000 0.454 305 F N 0.314 120.312 119.950 0.080 0.000 2.380 305 F HA 0.499 5.035 4.527 0.016 0.000 0.321 305 F C 1.022 176.836 175.800 0.024 0.000 1.103 305 F CA -1.323 56.699 58.000 0.036 0.000 1.067 305 F CB 0.262 39.275 39.000 0.022 0.000 1.265 305 F HN 0.050 nan 8.300 nan 0.000 0.517 306 R N 1.193 121.821 120.500 0.214 0.000 2.811 306 R HA 0.127 4.477 4.340 0.016 0.000 0.265 306 R C -2.259 174.105 176.300 0.107 0.000 1.026 306 R CA -0.871 55.299 56.100 0.117 0.000 1.142 306 R CB -0.576 29.778 30.300 0.089 0.000 1.027 306 R HN 0.302 nan 8.270 nan 0.000 0.465 307 P HA -0.159 nan 4.420 nan 0.000 0.216 307 P C 0.737 178.064 177.300 0.044 0.000 1.153 307 P CA 1.216 64.349 63.100 0.054 0.000 0.858 307 P CB 0.093 31.816 31.700 0.038 0.000 0.789 308 R N -1.088 119.434 120.500 0.038 0.000 2.285 308 R HA 0.053 4.403 4.340 0.016 0.000 0.213 308 R C 0.429 176.737 176.300 0.014 0.000 1.068 308 R CA 0.578 56.693 56.100 0.024 0.000 1.004 308 R CB -1.841 28.472 30.300 0.022 0.000 0.873 308 R HN 0.232 nan 8.270 nan 0.000 0.467 309 T N 4.233 118.797 114.554 0.018 0.000 2.800 309 T HA 0.032 4.391 4.350 0.016 0.000 0.283 309 T C -2.277 172.390 174.700 -0.054 0.000 0.999 309 T CA -0.584 61.496 62.100 -0.032 0.000 1.176 309 T CB 0.439 69.282 68.868 -0.041 0.000 0.973 309 T HN 0.026 nan 8.240 nan 0.000 0.519 310 P HA 0.073 nan 4.420 nan 0.000 0.262 310 P C -1.848 175.405 177.300 -0.079 0.000 1.182 310 P CA -1.150 61.933 63.100 -0.029 0.000 0.761 310 P CB 0.195 31.926 31.700 0.052 0.000 0.795 311 P HA -0.165 nan 4.420 nan 0.000 0.218 311 P C 0.983 178.238 177.300 -0.076 0.000 1.149 311 P CA 1.374 64.443 63.100 -0.052 0.000 0.817 311 P CB 0.103 31.791 31.700 -0.019 0.000 0.785 312 E N -0.259 119.926 120.200 -0.026 0.000 2.150 312 E HA -0.099 4.261 4.350 0.016 0.000 0.193 312 E C 2.118 178.607 176.600 -0.185 0.000 0.985 312 E CA 1.316 57.736 56.400 0.033 0.000 0.814 312 E CB -1.068 28.734 29.700 0.171 0.000 0.752 312 E HN 0.155 nan 8.360 nan 0.000 0.466 313 A N 0.763 123.336 122.820 -0.411 0.000 1.902 313 A HA -0.160 4.170 4.320 0.016 0.000 0.217 313 A C 2.223 179.329 177.584 -0.795 0.000 1.181 313 A CA 1.221 52.643 52.037 -1.025 0.000 0.623 313 A CB -0.629 17.818 19.000 -0.923 0.000 0.818 313 A HN 0.196 nan 8.150 nan 0.000 0.443 314 I N -0.279 119.957 120.570 -0.556 0.000 2.252 314 I HA -0.255 3.925 4.170 0.016 0.000 0.245 314 I C 2.954 178.799 176.117 -0.454 0.000 1.102 314 I CA 1.028 62.053 61.300 -0.459 0.000 1.385 314 I CB -0.388 37.514 38.000 -0.164 0.000 1.064 314 I HN 0.351 nan 8.210 nan 0.000 0.414 315 A N 0.854 123.486 122.820 -0.312 0.000 1.902 315 A HA -0.207 4.123 4.320 0.016 0.000 0.217 315 A C 2.259 179.628 177.584 -0.359 0.000 1.181 315 A CA 1.478 53.373 52.037 -0.238 0.000 0.623 315 A CB -0.761 18.217 19.000 -0.037 0.000 0.818 315 A HN 0.386 nan 8.150 nan 0.000 0.443 316 L N -0.202 120.686 121.223 -0.558 0.000 2.046 316 L HA -0.163 4.187 4.340 0.016 0.000 0.208 316 L C 2.447 178.972 176.870 -0.575 0.000 1.077 316 L CA 2.108 56.465 54.840 -0.805 0.000 0.747 316 L CB -1.072 40.366 42.059 -1.035 0.000 0.896 316 L HN 0.446 nan 8.230 nan 0.000 0.432 317 C N -0.276 118.639 119.300 -0.640 0.000 2.413 317 C HA -0.172 4.298 4.460 0.016 0.000 0.276 317 C C 3.182 177.704 174.990 -0.780 0.000 1.248 317 C CA 1.322 59.947 59.018 -0.655 0.000 1.742 317 C CB -1.299 25.990 27.740 -0.753 0.000 2.017 317 C HN 0.826 nan 8.230 nan 0.000 0.481 318 S N 0.309 115.424 115.700 -0.975 0.000 2.447 318 S HA -0.076 4.404 4.470 0.016 0.000 0.233 318 S C 1.687 176.114 174.600 -0.287 0.000 1.006 318 S CA 0.940 58.654 58.200 -0.810 0.000 0.957 318 S CB -0.329 62.401 63.200 -0.783 0.000 0.773 318 S HN 0.538 nan 8.310 nan 0.000 0.507 319 R N 0.581 120.924 120.500 -0.261 0.000 2.297 319 R HA 0.412 4.762 4.340 0.016 0.000 0.197 319 R C 1.702 177.958 176.300 -0.074 0.000 0.943 319 R CA 0.217 56.248 56.100 -0.114 0.000 1.038 319 R CB -0.686 29.558 30.300 -0.093 0.000 0.957 319 R HN 0.478 nan 8.270 nan 0.000 0.484 320 L N -0.282 120.866 121.223 -0.125 0.000 2.286 320 L HA 0.183 4.533 4.340 0.016 0.000 0.203 320 L C 0.810 177.671 176.870 -0.016 0.000 1.068 320 L CA 0.358 55.174 54.840 -0.040 0.000 0.811 320 L CB -0.027 42.002 42.059 -0.050 0.000 0.989 320 L HN -0.064 nan 8.230 nan 0.000 0.467 321 L N 1.859 123.003 121.223 -0.132 0.000 2.466 321 L HA 0.210 4.560 4.340 0.016 0.000 0.248 321 L C -0.321 176.636 176.870 0.144 0.000 1.240 321 L CA 0.018 54.714 54.840 -0.240 0.000 1.180 321 L CB -0.225 41.671 42.059 -0.272 0.000 1.413 321 L HN 0.149 nan 8.230 nan 0.000 0.406 322 E N 0.187 120.577 120.200 0.316 0.000 2.212 322 E HA 0.169 4.529 4.350 0.016 0.000 0.268 322 E C 0.028 176.851 176.600 0.370 0.000 0.902 322 E CA -0.656 55.911 56.400 0.278 0.000 0.779 322 E CB 1.922 31.752 29.700 0.217 0.000 1.172 322 E HN 0.257 nan 8.360 nan 0.000 0.409 323 Y N 1.169 121.650 120.300 0.303 0.000 2.097 323 Y HA -0.153 4.406 4.550 0.015 0.000 0.282 323 Y C 1.406 177.378 175.900 0.120 0.000 1.152 323 Y CA 0.927 59.127 58.100 0.168 0.000 1.136 323 Y CB 0.141 38.660 38.460 0.098 0.000 0.975 323 Y HN 0.265 nan 8.280 nan 0.000 0.498 324 T N 2.948 117.682 114.554 0.298 0.000 2.769 324 T HA 0.012 4.372 4.350 0.016 0.000 0.293 324 T C -1.815 172.992 174.700 0.179 0.000 0.931 324 T CA -1.019 61.193 62.100 0.187 0.000 1.139 324 T CB 0.927 69.884 68.868 0.147 0.000 0.881 324 T HN 0.083 nan 8.240 nan 0.000 0.532 325 P HA -0.142 nan 4.420 nan 0.000 0.215 325 P C 1.900 179.282 177.300 0.138 0.000 1.153 325 P CA 1.118 64.311 63.100 0.155 0.000 0.853 325 P CB -0.115 31.663 31.700 0.131 0.000 0.788 326 T N -3.475 111.144 114.554 0.109 0.000 3.007 326 T HA 0.046 4.406 4.350 0.016 0.000 0.270 326 T C 1.740 176.495 174.700 0.092 0.000 1.107 326 T CA 0.952 63.106 62.100 0.091 0.000 1.118 326 T CB -0.909 68.001 68.868 0.070 0.000 0.889 326 T HN 0.006 nan 8.240 nan 0.000 0.506 327 A N 1.236 124.121 122.820 0.108 0.000 2.169 327 A HA 0.260 4.590 4.320 0.016 0.000 0.212 327 A C 1.381 179.028 177.584 0.104 0.000 1.153 327 A CA -0.312 51.786 52.037 0.102 0.000 0.756 327 A CB -0.290 18.779 19.000 0.115 0.000 0.813 327 A HN 0.519 nan 8.150 nan 0.000 0.471 328 R N -0.136 120.440 120.500 0.127 0.000 2.594 328 R HA 0.412 4.762 4.340 0.016 0.000 0.272 328 R C -0.457 175.895 176.300 0.087 0.000 1.074 328 R CA -0.438 55.736 56.100 0.123 0.000 1.105 328 R CB 0.421 30.829 30.300 0.180 0.000 1.008 328 R HN 0.318 nan 8.270 nan 0.000 0.472 329 L N 1.711 122.963 121.223 0.049 0.000 2.499 329 L HA 0.019 4.369 4.340 0.016 0.000 0.281 329 L C 1.167 178.059 176.870 0.036 0.000 1.234 329 L CA 0.123 54.973 54.840 0.016 0.000 0.839 329 L CB 0.109 42.136 42.059 -0.053 0.000 1.104 329 L HN 0.770 nan 8.230 nan 0.000 0.500 330 T N -1.012 113.561 114.554 0.032 0.000 2.849 330 T HA 0.222 4.581 4.350 0.016 0.000 0.284 330 T C -1.896 172.812 174.700 0.012 0.000 1.004 330 T CA -1.699 60.443 62.100 0.069 0.000 1.021 330 T CB 1.250 70.157 68.868 0.065 0.000 1.013 330 T HN 0.342 nan 8.240 nan 0.000 0.527 331 P HA -0.062 nan 4.420 nan 0.000 0.215 331 P C 1.671 178.938 177.300 -0.056 0.000 1.157 331 P CA 0.402 63.531 63.100 0.047 0.000 0.868 331 P CB -0.049 31.718 31.700 0.112 0.000 0.788 332 L N 0.007 121.227 121.223 -0.006 0.000 2.046 332 L HA -0.172 4.178 4.340 0.016 0.000 0.208 332 L C 2.106 178.949 176.870 -0.044 0.000 1.077 332 L CA 1.916 56.743 54.840 -0.021 0.000 0.747 332 L CB -1.240 40.810 42.059 -0.014 0.000 0.896 332 L HN -0.039 nan 8.230 nan 0.000 0.432 333 E N -0.939 119.238 120.200 -0.039 0.000 2.153 333 E HA -0.222 4.138 4.350 0.016 0.000 0.194 333 E C 2.168 178.754 176.600 -0.022 0.000 0.988 333 E CA 1.022 57.410 56.400 -0.020 0.000 0.811 333 E CB -0.269 29.426 29.700 -0.009 0.000 0.746 333 E HN 0.619 nan 8.360 nan 0.000 0.466 334 A N 0.791 123.507 122.820 -0.175 0.000 1.877 334 A HA -0.200 4.130 4.320 0.016 0.000 0.216 334 A C 2.415 180.032 177.584 0.054 0.000 1.186 334 A CA 1.203 53.053 52.037 -0.312 0.000 0.620 334 A CB -0.914 17.302 19.000 -1.306 0.000 0.822 334 A HN 0.381 nan 8.150 nan 0.000 0.443 335 C N -0.849 118.420 119.300 -0.051 0.000 2.403 335 C HA -0.018 4.451 4.460 0.016 0.000 0.277 335 C C 3.108 178.325 174.990 0.377 0.000 1.248 335 C CA 0.936 59.984 59.018 0.050 0.000 1.762 335 C CB -1.371 26.306 27.740 -0.105 0.000 2.014 335 C HN 0.680 nan 8.230 nan 0.000 0.486 336 A N -1.354 121.608 122.820 0.237 0.000 2.208 336 A HA -0.005 4.325 4.320 0.016 0.000 0.209 336 A C 0.987 178.712 177.584 0.234 0.000 1.161 336 A CA 0.277 52.438 52.037 0.206 0.000 0.782 336 A CB -0.756 18.287 19.000 0.071 0.000 0.816 336 A HN 0.790 nan 8.150 nan 0.000 0.477 337 H N 0.987 120.195 119.070 0.230 0.000 2.871 337 H HA 0.054 4.619 4.556 0.016 0.000 0.355 337 H C 1.646 177.049 175.328 0.126 0.000 1.092 337 H CA 0.920 57.050 56.048 0.136 0.000 1.420 337 H CB 1.034 30.844 29.762 0.080 0.000 1.400 337 H HN 0.378 nan 8.280 nan 0.000 0.604 338 S N 4.182 119.697 115.700 -0.308 0.000 2.442 338 S HA -0.208 4.271 4.470 0.016 0.000 0.236 338 S C 2.001 176.630 174.600 0.049 0.000 1.007 338 S CA 0.904 59.036 58.200 -0.113 0.000 0.965 338 S CB -0.528 62.547 63.200 -0.208 0.000 0.773 338 S HN 0.645 nan 8.310 nan 0.000 0.504 339 F N 2.209 122.194 119.950 0.058 0.000 2.250 339 F HA 0.061 4.597 4.527 0.016 0.000 0.301 339 F C 1.016 176.627 175.800 -0.316 0.000 1.077 339 F CA 0.469 58.339 58.000 -0.216 0.000 1.348 339 F CB -0.504 38.206 39.000 -0.483 0.000 1.040 339 F HN 0.199 nan 8.300 nan 0.000 0.509 340 F N 0.067 120.038 119.950 0.034 0.000 2.732 340 F HA 0.109 4.646 4.527 0.017 0.000 0.303 340 F C 1.792 177.537 175.800 -0.091 0.000 1.110 340 F CA -0.230 57.710 58.000 -0.101 0.000 1.355 340 F CB -0.874 38.206 39.000 0.134 0.000 1.081 340 F HN -0.118 nan 8.300 nan 0.000 0.565 341 D N 0.677 121.106 120.400 0.047 0.000 2.149 341 D HA -0.225 4.425 4.640 0.016 0.000 0.198 341 D C 2.153 178.449 176.300 -0.008 0.000 0.990 341 D CA 1.139 55.155 54.000 0.027 0.000 0.839 341 D CB -0.197 40.599 40.800 -0.005 0.000 0.948 341 D HN 0.411 nan 8.370 nan 0.000 0.460 342 E N 0.322 120.482 120.200 -0.067 0.000 2.118 342 E HA -0.153 4.207 4.350 0.016 0.000 0.195 342 E C 2.119 178.687 176.600 -0.053 0.000 0.992 342 E CA 0.522 56.873 56.400 -0.081 0.000 0.804 342 E CB -0.051 29.564 29.700 -0.141 0.000 0.741 342 E HN 0.278 nan 8.360 nan 0.000 0.458 343 L N -0.091 121.101 121.223 -0.051 0.000 2.275 343 L HA -0.089 4.260 4.340 0.016 0.000 0.215 343 L C 2.327 179.283 176.870 0.143 0.000 1.119 343 L CA 0.800 55.612 54.840 -0.048 0.000 0.790 343 L CB -0.203 41.725 42.059 -0.217 0.000 0.919 343 L HN 0.033 nan 8.230 nan 0.000 0.443 344 R N -0.579 120.013 120.500 0.154 0.000 2.317 344 R HA 0.021 4.371 4.340 0.016 0.000 0.208 344 R C 0.358 176.752 176.300 0.158 0.000 0.914 344 R CA -0.167 56.052 56.100 0.198 0.000 1.060 344 R CB -0.014 30.331 30.300 0.075 0.000 1.015 344 R HN 0.177 nan 8.270 nan 0.000 0.498 345 D N 1.266 121.707 120.400 0.069 0.000 2.383 345 D HA 0.024 4.674 4.640 0.016 0.000 0.252 345 D C -1.681 174.551 176.300 -0.113 0.000 1.166 345 D CA -2.022 51.966 54.000 -0.020 0.000 0.879 345 D CB 1.635 42.408 40.800 -0.044 0.000 1.164 345 D HN -0.122 nan 8.370 nan 0.000 0.462 346 P HA -0.117 nan 4.420 nan 0.000 0.217 346 P C 0.460 177.581 177.300 -0.299 0.000 1.148 346 P CA 1.038 63.743 63.100 -0.658 0.000 0.828 346 P CB 0.273 31.654 31.700 -0.533 0.000 0.783 347 N N -1.252 117.344 118.700 -0.173 0.000 2.270 347 N HA 0.038 4.788 4.740 0.016 0.000 0.198 347 N C 0.230 175.692 175.510 -0.080 0.000 1.117 347 N CA -0.069 52.916 53.050 -0.109 0.000 0.845 347 N CB 0.224 38.658 38.487 -0.088 0.000 0.980 347 N HN 0.062 nan 8.380 nan 0.000 0.486 348 V N 1.746 121.616 119.914 -0.074 0.000 2.788 348 V HA 0.005 4.134 4.120 0.016 0.000 0.307 348 V C -0.116 175.941 176.094 -0.061 0.000 1.069 348 V CA 0.494 62.753 62.300 -0.067 0.000 1.173 348 V CB 0.485 32.272 31.823 -0.060 0.000 0.925 348 V HN 0.048 nan 8.190 nan 0.000 0.492 349 K N 5.241 125.597 120.400 -0.074 0.000 2.480 349 K HA 0.535 4.865 4.320 0.016 0.000 0.258 349 K C -0.965 175.582 176.600 -0.089 0.000 0.990 349 K CA -0.721 55.528 56.287 -0.063 0.000 0.857 349 K CB 2.049 34.520 32.500 -0.048 0.000 1.384 349 K HN 0.622 nan 8.250 nan 0.000 0.446 350 L N 1.983 123.165 121.223 -0.067 0.000 2.453 350 L HA 0.178 4.528 4.340 0.016 0.000 0.261 350 L C -1.279 175.554 176.870 -0.061 0.000 1.179 350 L CA -1.631 53.161 54.840 -0.080 0.000 0.813 350 L CB 0.262 42.323 42.059 0.003 0.000 1.110 350 L HN 0.322 nan 8.230 nan 0.000 0.466 351 P HA -0.139 nan 4.420 nan 0.000 0.219 351 P C 0.683 178.005 177.300 0.036 0.000 1.146 351 P CA 1.018 64.108 63.100 -0.016 0.000 0.808 351 P CB -0.012 31.705 31.700 0.028 0.000 0.779 352 N N -1.106 117.634 118.700 0.067 0.000 2.515 352 N HA 0.026 4.776 4.740 0.016 0.000 0.191 352 N C 1.284 176.811 175.510 0.029 0.000 1.182 352 N CA 0.993 54.077 53.050 0.056 0.000 0.879 352 N CB -1.086 37.444 38.487 0.072 0.000 0.984 352 N HN 0.190 nan 8.380 nan 0.000 0.453 353 G N -0.355 108.452 108.800 0.013 0.000 2.253 353 G HA2 -0.339 3.631 3.960 0.016 0.000 0.251 353 G HA3 -0.339 3.631 3.960 0.016 0.000 0.251 353 G C 0.269 175.170 174.900 0.001 0.000 0.998 353 G CA 0.209 45.311 45.100 0.002 0.000 0.621 353 G HN 0.517 nan 8.290 nan 0.000 0.524 354 R N 0.949 121.455 120.500 0.009 0.000 2.726 354 R HA 0.414 4.764 4.340 0.016 0.000 0.272 354 R C -0.159 176.140 176.300 -0.002 0.000 1.097 354 R CA -0.243 55.861 56.100 0.007 0.000 1.198 354 R CB 0.327 30.637 30.300 0.017 0.000 1.114 354 R HN 0.261 nan 8.270 nan 0.000 0.550 355 D N 0.874 121.272 120.400 -0.002 0.000 2.358 355 D HA 0.048 4.698 4.640 0.016 0.000 0.244 355 D C 0.188 176.479 176.300 -0.014 0.000 1.163 355 D CA 0.127 54.122 54.000 -0.008 0.000 0.945 355 D CB 0.936 41.736 40.800 0.000 0.000 1.152 355 D HN 0.485 nan 8.370 nan 0.000 0.451 356 T N -1.302 113.235 114.554 -0.028 0.000 2.813 356 T HA 0.359 4.719 4.350 0.016 0.000 0.297 356 T C -2.217 172.449 174.700 -0.057 0.000 1.036 356 T CA -1.245 60.824 62.100 -0.051 0.000 1.044 356 T CB 0.456 69.272 68.868 -0.087 0.000 0.993 356 T HN 0.082 nan 8.240 nan 0.000 0.535 357 P HA 0.396 nan 4.420 nan 0.000 0.275 357 P C -0.673 176.543 177.300 -0.140 0.000 1.270 357 P CA -0.711 62.344 63.100 -0.074 0.000 0.791 357 P CB -0.028 31.641 31.700 -0.052 0.000 1.089 358 A N 0.776 123.510 122.820 -0.143 0.000 2.491 358 A HA 0.184 4.513 4.320 0.016 0.000 0.261 358 A C 0.683 178.077 177.584 -0.317 0.000 1.101 358 A CA 0.211 52.130 52.037 -0.197 0.000 0.772 358 A CB -1.055 17.854 19.000 -0.151 0.000 1.043 358 A HN 0.562 nan 8.150 nan 0.000 0.501 359 L N 1.496 122.366 121.223 -0.587 0.000 2.781 359 L HA 0.229 4.579 4.340 0.016 0.000 0.245 359 L C 0.341 176.819 176.870 -0.654 0.000 1.118 359 L CA 0.404 54.816 54.840 -0.713 0.000 0.918 359 L CB 0.187 41.560 42.059 -1.143 0.000 1.246 359 L HN 0.831 nan 8.230 nan 0.000 0.526 360 F N -0.592 119.352 119.950 -0.011 0.000 2.688 360 F HA 0.166 4.703 4.527 0.016 0.000 0.310 360 F C 1.016 176.844 175.800 0.046 0.000 1.098 360 F CA -0.738 57.323 58.000 0.102 0.000 1.228 360 F CB 0.107 39.171 39.000 0.106 0.000 1.042 360 F HN 0.096 nan 8.300 nan 0.000 0.557 361 N N 1.380 120.059 118.700 -0.035 0.000 3.243 361 N HA -0.025 4.725 4.740 0.016 0.000 0.310 361 N C -0.632 174.840 175.510 -0.063 0.000 1.313 361 N CA -0.093 52.944 53.050 -0.021 0.000 1.204 361 N CB -1.091 37.346 38.487 -0.084 0.000 1.483 361 N HN 0.072 nan 8.380 nan 0.000 0.553 362 F N 0.877 120.884 119.950 0.094 0.000 2.518 362 F HA 0.128 4.663 4.527 0.014 0.000 0.359 362 F C 1.817 177.663 175.800 0.078 0.000 1.118 362 F CA -0.196 57.862 58.000 0.095 0.000 1.287 362 F CB 0.592 39.656 39.000 0.108 0.000 1.132 362 F HN 0.110 nan 8.300 nan 0.000 0.587 363 T N -1.712 113.004 114.554 0.269 0.000 2.923 363 T HA 0.245 4.605 4.350 0.016 0.000 0.281 363 T C 1.020 175.829 174.700 0.182 0.000 0.995 363 T CA -0.639 61.574 62.100 0.189 0.000 0.985 363 T CB 1.359 70.334 68.868 0.179 0.000 1.114 363 T HN 0.542 nan 8.240 nan 0.000 0.548 364 T N 0.479 115.107 114.554 0.122 0.000 2.746 364 T HA -0.143 4.217 4.350 0.016 0.000 0.267 364 T C 1.988 176.727 174.700 0.065 0.000 1.039 364 T CA 1.788 63.936 62.100 0.081 0.000 1.142 364 T CB -0.471 68.430 68.868 0.056 0.000 0.866 364 T HN 0.742 nan 8.240 nan 0.000 0.444 365 Q N 1.435 121.277 119.800 0.070 0.000 2.077 365 Q HA -0.148 4.201 4.340 0.016 0.000 0.206 365 Q C 2.118 178.123 176.000 0.007 0.000 0.989 365 Q CA 1.925 57.721 55.803 -0.011 0.000 0.853 365 Q CB -0.372 28.375 28.738 0.015 0.000 0.907 365 Q HN 0.589 nan 8.270 nan 0.000 0.418 366 E N -0.791 119.510 120.200 0.170 0.000 2.118 366 E HA -0.152 4.208 4.350 0.016 0.000 0.195 366 E C 1.596 178.300 176.600 0.173 0.000 0.992 366 E CA 1.210 57.760 56.400 0.250 0.000 0.804 366 E CB -0.042 29.915 29.700 0.429 0.000 0.741 366 E HN 0.415 nan 8.360 nan 0.000 0.458 367 L N 0.297 121.595 121.223 0.126 0.000 2.567 367 L HA -0.009 4.340 4.340 0.016 0.000 0.225 367 L C 2.323 179.193 176.870 0.001 0.000 1.119 367 L CA 0.292 55.152 54.840 0.034 0.000 0.871 367 L CB -0.017 42.045 42.059 0.005 0.000 1.036 367 L HN 0.112 nan 8.230 nan 0.000 0.459 368 S N -0.294 115.403 115.700 -0.006 0.000 2.407 368 S HA -0.272 4.208 4.470 0.016 0.000 0.235 368 S C 2.121 176.705 174.600 -0.025 0.000 1.036 368 S CA 1.615 59.798 58.200 -0.028 0.000 1.013 368 S CB -0.738 62.424 63.200 -0.063 0.000 0.820 368 S HN 0.569 nan 8.310 nan 0.000 0.476 369 S N 1.192 116.881 115.700 -0.019 0.000 2.555 369 S HA 0.039 4.519 4.470 0.016 0.000 0.230 369 S C 0.583 175.179 174.600 -0.008 0.000 0.978 369 S CA 0.548 58.744 58.200 -0.008 0.000 0.934 369 S CB -0.760 62.447 63.200 0.012 0.000 0.766 369 S HN 0.797 nan 8.310 nan 0.000 0.533 370 N N 0.049 118.738 118.700 -0.018 0.000 3.409 370 N HA 0.183 4.933 4.740 0.016 0.000 0.169 370 N C -2.894 172.594 175.510 -0.038 0.000 1.443 370 N CA -0.684 52.352 53.050 -0.023 0.000 0.933 370 N CB 0.585 39.059 38.487 -0.022 0.000 1.669 370 N HN -0.092 nan 8.380 nan 0.000 0.640 371 P HA -0.138 nan 4.420 nan 0.000 0.218 371 P C -1.619 175.653 177.300 -0.046 0.000 1.154 371 P CA 1.373 64.452 63.100 -0.035 0.000 0.872 371 P CB -0.389 31.299 31.700 -0.020 0.000 0.790 372 P HA -0.116 nan 4.420 nan 0.000 0.223 372 P C 1.243 178.509 177.300 -0.055 0.000 1.144 372 P CA 1.031 64.107 63.100 -0.040 0.000 0.783 372 P CB -0.556 31.127 31.700 -0.029 0.000 0.771 373 L N -1.453 119.727 121.223 -0.072 0.000 2.362 373 L HA -0.099 4.251 4.340 0.016 0.000 0.219 373 L C 2.295 179.085 176.870 -0.132 0.000 1.134 373 L CA 0.813 55.598 54.840 -0.093 0.000 0.807 373 L CB -0.890 41.106 42.059 -0.105 0.000 0.927 373 L HN -0.001 nan 8.230 nan 0.000 0.447 374 A N 0.444 123.182 122.820 -0.137 0.000 1.978 374 A HA -0.252 4.078 4.320 0.016 0.000 0.220 374 A C 2.419 179.943 177.584 -0.100 0.000 1.170 374 A CA 2.242 54.191 52.037 -0.146 0.000 0.636 374 A CB -0.855 18.090 19.000 -0.092 0.000 0.810 374 A HN 0.536 nan 8.150 nan 0.000 0.448 375 T N -2.437 112.072 114.554 -0.075 0.000 2.962 375 T HA 0.010 4.370 4.350 0.016 0.000 0.270 375 T C 1.639 176.301 174.700 -0.064 0.000 1.088 375 T CA 1.508 63.571 62.100 -0.062 0.000 1.127 375 T CB -0.377 68.463 68.868 -0.047 0.000 0.883 375 T HN 0.407 nan 8.240 nan 0.000 0.493 376 I N -0.195 120.337 120.570 -0.063 0.000 2.729 376 I HA 0.195 4.374 4.170 0.016 0.000 0.256 376 I C 2.330 178.428 176.117 -0.032 0.000 1.115 376 I CA 0.229 61.504 61.300 -0.041 0.000 1.446 376 I CB -0.051 37.937 38.000 -0.020 0.000 1.176 376 I HN 0.129 nan 8.210 nan 0.000 0.446 377 L N 1.019 122.204 121.223 -0.063 0.000 2.083 377 L HA -0.095 4.255 4.340 0.016 0.000 0.209 377 L C 0.851 177.772 176.870 0.084 0.000 1.083 377 L CA 1.196 56.021 54.840 -0.026 0.000 0.752 377 L CB -0.187 41.614 42.059 -0.430 0.000 0.899 377 L HN 0.165 nan 8.230 nan 0.000 0.433 378 I N 1.842 122.387 120.570 -0.042 0.000 2.347 378 I HA 0.206 4.386 4.170 0.016 0.000 0.283 378 I C -1.959 173.993 176.117 -0.275 0.000 1.058 378 I CA -1.928 59.312 61.300 -0.099 0.000 1.202 378 I CB 0.902 38.897 38.000 -0.007 0.000 1.386 378 I HN -0.108 nan 8.210 nan 0.000 0.475 379 P HA 0.135 nan 4.420 nan 0.000 0.270 379 P C -2.219 174.848 177.300 -0.389 0.000 1.223 379 P CA -0.995 61.833 63.100 -0.453 0.000 0.785 379 P CB 0.312 31.656 31.700 -0.594 0.000 0.923 380 P HA -0.233 nan 4.420 nan 0.000 0.217 380 P C 1.641 178.872 177.300 -0.115 0.000 1.158 380 P CA 1.817 64.850 63.100 -0.112 0.000 0.887 380 P CB -0.550 31.129 31.700 -0.036 0.000 0.792 381 H N -1.139 117.860 119.070 -0.118 0.000 2.428 381 H HA 0.204 4.770 4.556 0.017 0.000 0.296 381 H C 0.822 176.104 175.328 -0.078 0.000 1.062 381 H CA 0.614 56.611 56.048 -0.085 0.000 1.350 381 H CB -0.919 28.799 29.762 -0.073 0.000 1.403 381 H HN -0.027 nan 8.280 nan 0.000 0.533 382 A N 1.383 123.725 122.820 -0.797 0.000 2.429 382 A HA 0.390 4.719 4.320 0.016 0.000 0.242 382 A C 0.543 178.048 177.584 -0.131 0.000 1.088 382 A CA 0.005 51.790 52.037 -0.421 0.000 0.784 382 A CB 0.359 19.003 19.000 -0.593 0.000 1.038 382 A HN 0.588 nan 8.150 nan 0.000 0.501 383 R N 0.000 120.499 120.500 -0.002 0.000 2.786 383 R HA 0.000 4.350 4.340 0.016 0.000 0.208 383 R CA 0.000 56.113 56.100 0.021 0.000 0.921 383 R CB 0.000 30.317 30.300 0.029 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535