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 3kmx_1_A DATA FIRST_RESID 53 DATA SEQUENCE EPGRRGSFVE MVDNLRGKSG QGYYVEMTVG SPPQTLNILV DTGSSNFAVG DATA SEQUENCE AAPHPFLHRY YQRQLSSTYR DLRKGVYVPY TQGKWEGELG TDLVSIPHGP DATA SEQUENCE NVTVRANIAA ITESDKFFIN GSNWEGILGL AYAEIARPDD SLEPFFDSLV DATA SEQUENCE KQTHVPNLFS LQLcGAGFPL NQSEVLASVG GSMIIGGIDH SLYTGSLWYT DATA SEQUENCE PIRREWYYEV IIVRVEINGQ DLKMDcKEYN YDKSIVDSGT TNLRLPKKVF DATA SEQUENCE EAAVKSIKAA SSTEKFPDGF WLGEQLVcWQ AGTTPWNIFP VISLYLMGEV DATA SEQUENCE TNQSFRITIL PQQYLRPVED VATSQDDcYK FAISQSSTGT VMGAVIMEGF DATA SEQUENCE YVVFDRARKR IGFAVSAcHV HDEFRTAAVE GPFVTLDMED cGYNI 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 53 E HA 0.000 nan 4.350 nan 0.000 0.291 53 E C 0.000 176.582 176.600 -0.029 0.000 1.382 53 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 53 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 54 P HA 0.811 nan 4.420 nan 0.000 0.368 54 P C -0.225 177.038 177.300 -0.061 0.000 1.881 54 P CA 0.271 63.343 63.100 -0.047 0.000 1.505 54 P CB 1.208 32.877 31.700 -0.051 0.000 2.191 55 G N 1.769 110.536 108.800 -0.056 0.000 2.343 55 G HA2 0.470 4.435 3.960 0.008 0.000 0.254 55 G HA3 0.470 4.435 3.960 0.008 0.000 0.254 55 G C 0.214 175.066 174.900 -0.079 0.000 1.277 55 G CA -0.155 44.907 45.100 -0.064 0.000 0.909 55 G HN 0.857 nan 8.290 nan 0.000 0.502 56 R N 2.233 122.669 120.500 -0.106 0.000 2.265 56 R HA 0.222 4.567 4.340 0.008 0.000 0.314 56 R C 0.550 176.828 176.300 -0.036 0.000 1.053 56 R CA -0.344 55.682 56.100 -0.122 0.000 0.931 56 R CB 1.273 31.447 30.300 -0.211 0.000 1.024 56 R HN 0.538 nan 8.270 nan 0.000 0.457 57 R N 0.584 121.092 120.500 0.013 0.000 2.531 57 R HA 0.216 4.561 4.340 0.008 0.000 0.273 57 R C 0.369 176.737 176.300 0.115 0.000 1.070 57 R CA -0.289 55.839 56.100 0.047 0.000 1.112 57 R CB 1.065 31.385 30.300 0.032 0.000 1.049 57 R HN 0.661 nan 8.270 nan 0.000 0.508 58 G N -0.021 108.815 108.800 0.059 0.000 2.547 58 G HA2 0.188 4.153 3.960 0.008 0.000 0.327 58 G HA3 0.188 4.153 3.960 0.008 0.000 0.327 58 G C 0.047 174.964 174.900 0.029 0.000 1.118 58 G CA -0.493 44.647 45.100 0.068 0.000 1.022 58 G HN 0.562 nan 8.290 nan 0.000 0.464 59 S N 1.587 117.286 115.700 -0.000 0.000 2.575 59 S HA 0.163 4.638 4.470 0.008 0.000 0.215 59 S C 0.098 174.400 174.600 -0.496 0.000 0.966 59 S CA -0.030 58.018 58.200 -0.253 0.000 0.911 59 S CB -0.047 62.923 63.200 -0.383 0.000 0.780 59 S HN 0.525 nan 8.310 nan 0.000 0.514 60 F N 0.398 120.368 119.950 0.032 0.000 2.739 60 F HA 0.336 4.868 4.527 0.008 0.000 0.345 60 F C 1.183 177.004 175.800 0.035 0.000 1.373 60 F CA -0.531 57.494 58.000 0.041 0.000 1.160 60 F CB -0.030 39.002 39.000 0.055 0.000 1.137 60 F HN -0.133 nan 8.300 nan 0.000 0.524 61 V N -0.127 119.853 119.914 0.109 0.000 2.453 61 V HA -0.321 3.803 4.120 0.008 0.000 0.252 61 V C 2.380 178.531 176.094 0.096 0.000 1.068 61 V CA 2.265 64.613 62.300 0.080 0.000 1.070 61 V CB -0.317 31.527 31.823 0.036 0.000 0.664 61 V HN 0.596 nan 8.190 nan 0.000 0.461 62 E N -0.718 119.554 120.200 0.119 0.000 2.265 62 E HA -0.172 4.183 4.350 0.008 0.000 0.196 62 E C 2.051 178.748 176.600 0.161 0.000 0.996 62 E CA 1.098 57.579 56.400 0.136 0.000 0.832 62 E CB 0.001 29.782 29.700 0.134 0.000 0.756 62 E HN 0.587 nan 8.360 nan 0.000 0.491 63 M N -0.200 119.501 119.600 0.168 0.000 2.367 63 M HA 0.108 4.593 4.480 0.008 0.000 0.256 63 M C 0.082 176.437 176.300 0.092 0.000 1.091 63 M CA -0.168 55.218 55.300 0.143 0.000 1.049 63 M CB 1.421 34.111 32.600 0.151 0.000 1.406 63 M HN -0.182 nan 8.290 nan 0.000 0.498 64 V N 2.682 122.647 119.914 0.086 0.000 2.655 64 V HA -0.067 4.058 4.120 0.008 0.000 0.300 64 V C 0.118 176.211 176.094 -0.003 0.000 1.044 64 V CA 0.587 62.911 62.300 0.039 0.000 1.095 64 V CB 0.404 32.249 31.823 0.035 0.000 0.952 64 V HN 0.539 nan 8.190 nan 0.000 0.485 65 D N 2.836 123.223 120.400 -0.022 0.000 2.870 65 D HA -0.163 4.482 4.640 0.008 0.000 0.228 65 D C 0.800 177.055 176.300 -0.074 0.000 1.147 65 D CA 1.215 55.187 54.000 -0.047 0.000 0.757 65 D CB -1.092 39.677 40.800 -0.051 0.000 1.091 65 D HN 0.915 nan 8.370 nan 0.000 0.429 66 N N -0.057 118.612 118.700 -0.052 0.000 2.336 66 N HA 0.017 4.762 4.740 0.008 0.000 0.189 66 N C 0.376 175.855 175.510 -0.052 0.000 1.113 66 N CA 0.106 53.121 53.050 -0.059 0.000 0.858 66 N CB 0.235 38.742 38.487 0.033 0.000 0.970 66 N HN 0.342 nan 8.380 nan 0.000 0.471 67 L N -0.069 121.112 121.223 -0.070 0.000 2.334 67 L HA 0.576 4.921 4.340 0.008 0.000 0.270 67 L C 0.313 177.081 176.870 -0.171 0.000 1.018 67 L CA -0.903 53.871 54.840 -0.109 0.000 0.811 67 L CB 1.646 43.674 42.059 -0.051 0.000 1.271 67 L HN -0.075 nan 8.230 nan 0.000 0.443 68 R N -0.135 120.118 120.500 -0.411 0.000 2.799 68 R HA 0.808 5.153 4.340 0.008 0.000 0.270 68 R C -0.561 175.384 176.300 -0.592 0.000 1.010 68 R CA -0.385 55.432 56.100 -0.471 0.000 0.916 68 R CB 2.338 32.318 30.300 -0.533 0.000 1.228 68 R HN 0.868 nan 8.270 nan 0.000 0.469 69 G N 0.897 109.503 108.800 -0.323 0.000 2.318 69 G HA2 -0.002 3.963 3.960 0.008 0.000 0.367 69 G HA3 -0.002 3.963 3.960 0.008 0.000 0.367 69 G C -1.780 172.743 174.900 -0.628 0.000 1.260 69 G CA -0.465 44.431 45.100 -0.339 0.000 1.055 69 G HN 0.675 nan 8.290 nan 0.000 0.484 70 K N -2.251 117.619 120.400 -0.883 0.000 2.607 70 K HA 0.693 5.018 4.320 0.008 0.000 0.287 70 K C 1.245 177.514 176.600 -0.552 0.000 0.996 70 K CA 0.039 55.897 56.287 -0.715 0.000 0.876 70 K CB 1.181 33.536 32.500 -0.241 0.000 1.496 70 K HN 1.332 nan 8.250 nan 0.000 0.415 71 S N 0.040 115.672 115.700 -0.113 0.000 2.374 71 S HA -0.174 4.301 4.470 0.008 0.000 0.227 71 S C 1.895 176.508 174.600 0.022 0.000 1.037 71 S CA 1.518 59.765 58.200 0.078 0.000 1.024 71 S CB -1.027 62.258 63.200 0.143 0.000 0.861 71 S HN 0.821 nan 8.310 nan 0.000 0.456 72 G N 0.504 109.303 108.800 -0.003 0.000 2.443 72 G HA2 -0.016 3.949 3.960 0.008 0.000 0.219 72 G HA3 -0.016 3.949 3.960 0.008 0.000 0.219 72 G C 1.426 176.341 174.900 0.024 0.000 1.131 72 G CA 0.572 45.681 45.100 0.014 0.000 0.775 72 G HN 0.661 nan 8.290 nan 0.000 0.547 73 Q N -0.926 118.883 119.800 0.016 0.000 2.189 73 Q HA 0.391 4.736 4.340 0.008 0.000 0.223 73 Q C 0.695 176.842 176.000 0.245 0.000 0.828 73 Q CA 0.174 56.042 55.803 0.108 0.000 0.967 73 Q CB 1.660 30.439 28.738 0.068 0.000 1.139 73 Q HN 0.445 nan 8.270 nan 0.000 0.497 74 G N 0.718 109.548 108.800 0.049 0.000 2.675 74 G HA2 -0.216 3.749 3.960 0.008 0.000 0.686 74 G HA3 -0.216 3.749 3.960 0.008 0.000 0.686 74 G C -1.392 173.437 174.900 -0.118 0.000 1.215 74 G CA -0.983 44.119 45.100 0.003 0.000 0.777 74 G HN 0.123 nan 8.290 nan 0.000 0.638 75 Y N 0.423 120.714 120.300 -0.014 0.000 2.342 75 Y HA 0.671 5.225 4.550 0.008 0.000 0.334 75 Y C 0.758 176.619 175.900 -0.065 0.000 1.067 75 Y CA -0.139 57.925 58.100 -0.060 0.000 1.128 75 Y CB 1.697 40.103 38.460 -0.090 0.000 1.200 75 Y HN 0.796 nan 8.280 nan 0.000 0.464 76 Y N 0.355 120.691 120.300 0.060 0.000 2.602 76 Y HA 0.843 5.398 4.550 0.009 0.000 0.342 76 Y C -1.693 174.228 175.900 0.035 0.000 1.029 76 Y CA -1.714 56.382 58.100 -0.006 0.000 1.080 76 Y CB 1.021 39.501 38.460 0.034 0.000 1.284 76 Y HN 0.405 nan 8.280 nan 0.000 0.485 77 V N 1.338 121.365 119.914 0.189 0.000 2.914 77 V HA 0.411 4.536 4.120 0.008 0.000 0.314 77 V C -0.882 175.323 176.094 0.185 0.000 1.084 77 V CA -0.857 61.514 62.300 0.119 0.000 0.963 77 V CB 1.857 33.691 31.823 0.018 0.000 1.025 77 V HN 0.993 nan 8.190 nan 0.000 0.432 78 E N 5.075 125.384 120.200 0.182 0.000 2.313 78 E HA 0.542 4.897 4.350 0.008 0.000 0.276 78 E C -0.856 175.783 176.600 0.065 0.000 1.031 78 E CA -0.294 56.200 56.400 0.157 0.000 0.857 78 E CB 1.004 30.818 29.700 0.190 0.000 1.040 78 E HN 0.691 nan 8.360 nan 0.000 0.408 79 M N 1.769 121.392 119.600 0.038 0.000 2.664 79 M HA 0.356 4.841 4.480 0.008 0.000 0.279 79 M C -0.772 175.532 176.300 0.007 0.000 1.275 79 M CA -0.959 54.331 55.300 -0.016 0.000 0.829 79 M CB 2.503 35.057 32.600 -0.076 0.000 1.727 79 M HN 0.587 nan 8.290 nan 0.000 0.459 80 T N -0.464 114.089 114.554 -0.002 0.000 2.900 80 T HA 0.842 5.197 4.350 0.008 0.000 0.295 80 T C -0.834 173.874 174.700 0.014 0.000 1.044 80 T CA -0.791 61.314 62.100 0.009 0.000 0.995 80 T CB 1.683 70.555 68.868 0.007 0.000 1.072 80 T HN 0.751 nan 8.240 nan 0.000 0.473 81 V N -1.214 118.695 119.914 -0.009 0.000 2.841 81 V HA 0.995 5.120 4.120 0.008 0.000 0.310 81 V C 0.450 176.560 176.094 0.027 0.000 1.090 81 V CA 0.089 62.360 62.300 -0.048 0.000 0.930 81 V CB 0.699 32.329 31.823 -0.322 0.000 1.014 81 V HN 2.115 nan 8.190 nan 0.000 0.425 82 G N 2.827 111.683 108.800 0.094 0.000 2.796 82 G HA2 0.133 4.098 3.960 0.008 0.000 0.571 82 G HA3 0.133 4.098 3.960 0.008 0.000 0.571 82 G C -0.389 174.581 174.900 0.117 0.000 1.370 82 G CA -0.276 44.928 45.100 0.173 0.000 0.856 82 G HN 1.854 nan 8.290 nan 0.000 0.538 83 S N 2.431 118.201 115.700 0.116 0.000 2.756 83 S HA 0.689 5.164 4.470 0.008 0.000 0.303 83 S C -2.151 172.490 174.600 0.068 0.000 1.135 83 S CA -0.552 57.695 58.200 0.079 0.000 1.066 83 S CB 2.703 65.947 63.200 0.073 0.000 1.008 83 S HN 0.806 nan 8.310 nan 0.000 0.482 84 P HA 0.255 nan 4.420 nan 0.000 0.272 84 P C -2.804 174.525 177.300 0.049 0.000 1.240 84 P CA -1.553 61.572 63.100 0.042 0.000 0.791 84 P CB -0.625 31.092 31.700 0.028 0.000 0.978 85 P HA 0.046 nan 4.420 nan 0.000 0.264 85 P C -0.605 176.715 177.300 0.034 0.000 1.193 85 P CA 0.562 63.684 63.100 0.038 0.000 0.763 85 P CB 0.443 32.157 31.700 0.023 0.000 0.810 86 Q N 1.625 121.450 119.800 0.042 0.000 2.347 86 Q HA 0.276 4.621 4.340 0.008 0.000 0.262 86 Q C -0.138 175.874 176.000 0.021 0.000 0.980 86 Q CA -0.456 55.369 55.803 0.036 0.000 0.867 86 Q CB 1.237 30.023 28.738 0.079 0.000 1.242 86 Q HN 0.382 nan 8.270 nan 0.000 0.453 87 T N 3.796 118.359 114.554 0.015 0.000 2.884 87 T HA 0.464 4.819 4.350 0.008 0.000 0.298 87 T C -0.164 174.549 174.700 0.022 0.000 0.998 87 T CA -0.041 62.070 62.100 0.019 0.000 1.124 87 T CB 0.281 69.162 68.868 0.022 0.000 0.931 87 T HN 0.344 nan 8.240 nan 0.000 0.531 88 L N 3.045 124.288 121.223 0.034 0.000 2.465 88 L HA 0.482 4.827 4.340 0.008 0.000 0.257 88 L C -0.487 176.424 176.870 0.068 0.000 0.988 88 L CA -1.255 53.610 54.840 0.041 0.000 0.827 88 L CB 2.181 44.263 42.059 0.037 0.000 1.397 88 L HN 0.441 nan 8.230 nan 0.000 0.410 89 N N 2.547 121.283 118.700 0.060 0.000 2.438 89 N HA 0.542 5.287 4.740 0.008 0.000 0.282 89 N C -1.069 174.520 175.510 0.131 0.000 1.037 89 N CA -0.345 52.757 53.050 0.088 0.000 0.942 89 N CB 1.994 40.404 38.487 -0.129 0.000 1.136 89 N HN 0.311 nan 8.380 nan 0.000 0.481 90 I N 2.590 123.258 120.570 0.163 0.000 2.436 90 I HA 0.223 4.398 4.170 0.008 0.000 0.289 90 I C 0.075 176.186 176.117 -0.010 0.000 1.010 90 I CA -0.913 60.447 61.300 0.100 0.000 1.098 90 I CB 1.523 39.573 38.000 0.084 0.000 1.266 90 I HN 0.281 nan 8.210 nan 0.000 0.434 91 L N 7.669 128.722 121.223 -0.285 0.000 2.513 91 L HA 0.128 4.473 4.340 0.008 0.000 0.272 91 L C -0.205 176.495 176.870 -0.285 0.000 1.187 91 L CA 0.438 54.956 54.840 -0.537 0.000 0.895 91 L CB 0.652 41.964 42.059 -1.245 0.000 1.147 91 L HN 0.340 nan 8.230 nan 0.000 0.483 92 V N 5.268 125.067 119.914 -0.192 0.000 2.389 92 V HA 0.238 4.363 4.120 0.008 0.000 0.264 92 V C -0.317 175.677 176.094 -0.166 0.000 1.049 92 V CA -0.296 61.899 62.300 -0.175 0.000 0.932 92 V CB 0.849 32.589 31.823 -0.139 0.000 1.011 92 V HN 0.796 nan 8.190 nan 0.000 0.475 93 D N 3.252 123.553 120.400 -0.165 0.000 2.469 93 D HA 0.247 4.892 4.640 0.008 0.000 0.251 93 D C 1.075 177.327 176.300 -0.080 0.000 1.173 93 D CA -0.231 53.704 54.000 -0.108 0.000 0.882 93 D CB 1.855 42.604 40.800 -0.085 0.000 1.129 93 D HN 0.567 nan 8.370 nan 0.000 0.549 94 T N -0.066 114.449 114.554 -0.065 0.000 3.148 94 T HA 0.146 4.501 4.350 0.008 0.000 0.253 94 T C 1.526 176.340 174.700 0.189 0.000 1.134 94 T CA 0.311 62.421 62.100 0.017 0.000 1.051 94 T CB 0.189 68.964 68.868 -0.156 0.000 0.959 94 T HN 0.306 nan 8.240 nan 0.000 0.525 95 G N 0.893 109.764 108.800 0.118 0.000 3.088 95 G HA2 0.416 4.381 3.960 0.008 0.000 0.217 95 G HA3 0.416 4.381 3.960 0.008 0.000 0.217 95 G C 0.376 175.367 174.900 0.151 0.000 1.159 95 G CA 0.146 45.350 45.100 0.172 0.000 0.760 95 G HN 0.756 nan 8.290 nan 0.000 0.550 96 S N -1.918 113.830 115.700 0.080 0.000 2.720 96 S HA 0.653 5.128 4.470 0.008 0.000 0.287 96 S C -0.065 174.561 174.600 0.043 0.000 1.168 96 S CA -0.322 57.923 58.200 0.076 0.000 0.832 96 S CB 1.860 65.155 63.200 0.160 0.000 1.166 96 S HN -0.075 nan 8.310 nan 0.000 0.493 97 S N 0.153 115.894 115.700 0.069 0.000 2.900 97 S HA 0.386 4.861 4.470 0.008 0.000 0.253 97 S C -0.592 174.092 174.600 0.140 0.000 1.029 97 S CA -0.462 57.778 58.200 0.068 0.000 1.096 97 S CB -0.396 62.821 63.200 0.029 0.000 1.067 97 S HN 0.674 nan 8.310 nan 0.000 0.610 98 N N 1.226 120.047 118.700 0.201 0.000 2.405 98 N HA 0.472 5.217 4.740 0.008 0.000 0.299 98 N C -1.346 174.338 175.510 0.290 0.000 1.075 98 N CA -0.463 52.745 53.050 0.264 0.000 0.884 98 N CB 1.129 39.836 38.487 0.366 0.000 1.194 98 N HN 0.291 nan 8.380 nan 0.000 0.491 99 F N 1.969 121.971 119.950 0.087 0.000 2.361 99 F HA 0.671 5.204 4.527 0.009 0.000 0.364 99 F C -0.559 175.222 175.800 -0.033 0.000 1.120 99 F CA -0.723 57.280 58.000 0.006 0.000 1.102 99 F CB 0.336 39.346 39.000 0.016 0.000 1.183 99 F HN 0.449 nan 8.300 nan 0.000 0.476 100 A N 6.187 128.872 122.820 -0.226 0.000 2.393 100 A HA 0.744 5.069 4.320 0.008 0.000 0.306 100 A C -1.407 175.919 177.584 -0.431 0.000 1.050 100 A CA -0.562 51.172 52.037 -0.505 0.000 0.724 100 A CB 1.667 20.088 19.000 -0.965 0.000 1.248 100 A HN 0.887 nan 8.150 nan 0.000 0.424 101 V N -0.276 119.415 119.914 -0.372 0.000 2.876 101 V HA 0.926 5.051 4.120 0.008 0.000 0.312 101 V C 0.405 176.525 176.094 0.043 0.000 1.085 101 V CA -0.284 61.935 62.300 -0.135 0.000 0.945 101 V CB 1.262 32.937 31.823 -0.247 0.000 1.017 101 V HN 1.624 nan 8.190 nan 0.000 0.428 102 G N 1.578 110.487 108.800 0.180 0.000 2.305 102 G HA2 0.518 4.483 3.960 0.008 0.000 0.243 102 G HA3 0.518 4.483 3.960 0.008 0.000 0.243 102 G C 0.478 175.461 174.900 0.139 0.000 1.288 102 G CA 0.170 45.361 45.100 0.151 0.000 0.901 102 G HN 1.980 nan 8.290 nan 0.000 0.516 103 A N 1.279 124.136 122.820 0.063 0.000 2.605 103 A HA 0.783 5.108 4.320 0.008 0.000 0.292 103 A C 0.569 178.015 177.584 -0.229 0.000 1.055 103 A CA 0.691 52.764 52.037 0.059 0.000 0.969 103 A CB 0.089 19.112 19.000 0.038 0.000 1.236 103 A HN 1.960 nan 8.150 nan 0.000 0.534 104 A N -0.069 122.408 122.820 -0.571 0.000 2.604 104 A HA 0.734 5.059 4.320 0.008 0.000 0.295 104 A C -3.329 173.689 177.584 -0.943 0.000 1.067 104 A CA -1.280 50.264 52.037 -0.821 0.000 0.683 104 A CB 0.477 19.286 19.000 -0.318 0.000 1.281 104 A HN 0.021 nan 8.150 nan 0.000 0.407 105 P HA 0.227 nan 4.420 nan 0.000 0.265 105 P C -0.778 176.431 177.300 -0.152 0.000 1.187 105 P CA 0.746 63.635 63.100 -0.352 0.000 0.766 105 P CB 0.164 31.773 31.700 -0.152 0.000 0.820 106 H N 3.012 121.967 119.070 -0.191 0.000 3.038 106 H HA 0.201 4.761 4.556 0.007 0.000 0.362 106 H C -2.236 172.985 175.328 -0.178 0.000 1.167 106 H CA -1.793 54.144 56.048 -0.185 0.000 1.197 106 H CB 1.869 31.505 29.762 -0.210 0.000 1.840 106 H HN 0.136 nan 8.280 nan 0.000 0.540 107 P HA -0.098 nan 4.420 nan 0.000 0.217 107 P C 0.937 178.338 177.300 0.168 0.000 1.148 107 P CA 1.509 64.486 63.100 -0.205 0.000 0.834 107 P CB -0.014 31.410 31.700 -0.460 0.000 0.783 108 F N -2.129 117.935 119.950 0.190 0.000 2.727 108 F HA 0.184 4.716 4.527 0.009 0.000 0.302 108 F C 0.811 176.374 175.800 -0.396 0.000 1.097 108 F CA -0.609 57.335 58.000 -0.094 0.000 1.330 108 F CB 0.228 39.208 39.000 -0.033 0.000 1.084 108 F HN -0.198 nan 8.300 nan 0.000 0.578 109 L N 0.607 121.720 121.223 -0.184 0.000 2.322 109 L HA 0.314 4.659 4.340 0.008 0.000 0.281 109 L C 0.761 177.468 176.870 -0.273 0.000 1.014 109 L CA -0.665 53.971 54.840 -0.339 0.000 0.815 109 L CB 1.283 43.144 42.059 -0.330 0.000 1.247 109 L HN 0.097 nan 8.230 nan 0.000 0.421 110 H N 3.093 122.138 119.070 -0.042 0.000 2.575 110 H HA 0.183 4.744 4.556 0.008 0.000 0.267 110 H C 0.045 175.355 175.328 -0.031 0.000 0.966 110 H CA 0.187 56.221 56.048 -0.024 0.000 1.165 110 H CB 0.557 30.293 29.762 -0.044 0.000 1.433 110 H HN 0.566 nan 8.280 nan 0.000 0.544 111 R N -0.559 119.970 120.500 0.047 0.000 2.712 111 R HA 0.405 4.750 4.340 0.008 0.000 0.272 111 R C -1.879 174.432 176.300 0.020 0.000 1.032 111 R CA -0.989 55.084 56.100 -0.044 0.000 0.874 111 R CB 1.621 31.888 30.300 -0.054 0.000 1.256 111 R HN -0.009 nan 8.270 nan 0.000 0.468 112 Y N -1.997 118.287 120.300 -0.028 0.000 2.656 112 Y HA 0.463 5.017 4.550 0.006 0.000 0.334 112 Y C -1.681 174.255 175.900 0.060 0.000 1.179 112 Y CA -1.727 56.363 58.100 -0.016 0.000 1.050 112 Y CB 0.519 38.947 38.460 -0.052 0.000 1.308 112 Y HN 0.607 nan 8.280 nan 0.000 0.456 113 Y N 2.943 123.329 120.300 0.145 0.000 2.569 113 Y HA 0.289 4.845 4.550 0.010 0.000 0.332 113 Y C -0.427 175.530 175.900 0.096 0.000 1.120 113 Y CA -0.487 57.641 58.100 0.047 0.000 1.416 113 Y CB 0.679 39.136 38.460 -0.005 0.000 1.210 113 Y HN 0.693 nan 8.280 nan 0.000 0.528 114 Q N 7.382 127.143 119.800 -0.064 0.000 2.509 114 Q HA 0.259 4.604 4.340 0.008 0.000 0.236 114 Q C 1.046 176.789 176.000 -0.428 0.000 1.073 114 Q CA -0.424 55.256 55.803 -0.204 0.000 0.867 114 Q CB 0.884 29.547 28.738 -0.125 0.000 1.181 114 Q HN 0.809 nan 8.270 nan 0.000 0.526 115 R N 0.842 120.858 120.500 -0.807 0.000 2.117 115 R HA -0.217 4.128 4.340 0.008 0.000 0.243 115 R C 1.444 177.445 176.300 -0.499 0.000 1.143 115 R CA 1.620 57.138 56.100 -0.970 0.000 0.968 115 R CB 0.141 29.631 30.300 -1.350 0.000 0.863 115 R HN 0.595 nan 8.270 nan 0.000 0.444 116 Q N 0.105 119.715 119.800 -0.316 0.000 2.437 116 Q HA -0.062 4.283 4.340 0.008 0.000 0.210 116 Q C 1.475 177.432 176.000 -0.072 0.000 0.972 116 Q CA 0.723 56.441 55.803 -0.142 0.000 0.903 116 Q CB 0.174 28.854 28.738 -0.098 0.000 0.967 116 Q HN 0.401 nan 8.270 nan 0.000 0.486 117 L N -0.424 120.749 121.223 -0.083 0.000 2.607 117 L HA 0.166 4.511 4.340 0.008 0.000 0.228 117 L C 0.646 177.526 176.870 0.017 0.000 1.123 117 L CA -0.236 54.588 54.840 -0.027 0.000 0.890 117 L CB 0.637 42.676 42.059 -0.033 0.000 1.103 117 L HN -0.110 nan 8.230 nan 0.000 0.468 118 S N -0.537 115.185 115.700 0.036 0.000 2.438 118 S HA 0.183 4.658 4.470 0.008 0.000 0.316 118 S C 1.210 175.892 174.600 0.136 0.000 1.084 118 S CA -0.456 57.813 58.200 0.116 0.000 1.107 118 S CB 1.297 64.625 63.200 0.213 0.000 0.981 118 S HN 0.307 nan 8.310 nan 0.000 0.466 119 S N 2.999 118.763 115.700 0.107 0.000 2.453 119 S HA -0.087 4.388 4.470 0.008 0.000 0.231 119 S C 1.401 176.064 174.600 0.106 0.000 1.005 119 S CA 1.127 59.384 58.200 0.094 0.000 0.949 119 S CB -0.719 62.519 63.200 0.064 0.000 0.774 119 S HN 0.847 nan 8.310 nan 0.000 0.510 120 T N -2.076 112.556 114.554 0.130 0.000 3.122 120 T HA 0.227 4.582 4.350 0.008 0.000 0.250 120 T C 0.190 174.984 174.700 0.156 0.000 1.067 120 T CA -0.632 61.538 62.100 0.117 0.000 0.966 120 T CB -0.719 68.209 68.868 0.102 0.000 1.002 120 T HN 0.431 nan 8.240 nan 0.000 0.542 121 Y N 3.115 123.468 120.300 0.089 0.000 2.511 121 Y HA 0.413 4.967 4.550 0.007 0.000 0.332 121 Y C 0.094 176.037 175.900 0.072 0.000 1.177 121 Y CA -1.133 57.030 58.100 0.105 0.000 1.422 121 Y CB 0.409 38.916 38.460 0.078 0.000 1.271 121 Y HN 0.050 nan 8.280 nan 0.000 0.550 122 R N 4.755 124.824 120.500 -0.718 0.000 2.513 122 R HA 0.179 4.524 4.340 0.008 0.000 0.301 122 R C -1.554 174.231 176.300 -0.859 0.000 0.968 122 R CA -1.040 54.675 56.100 -0.643 0.000 0.872 122 R CB 1.268 31.424 30.300 -0.239 0.000 1.177 122 R HN 0.658 nan 8.270 nan 0.000 0.444 123 D N 3.153 123.133 120.400 -0.700 0.000 2.277 123 D HA 0.101 4.746 4.640 0.008 0.000 0.249 123 D C 0.564 176.796 176.300 -0.112 0.000 1.134 123 D CA -0.184 53.631 54.000 -0.308 0.000 0.863 123 D CB 1.236 41.984 40.800 -0.087 0.000 1.143 123 D HN 0.472 nan 8.370 nan 0.000 0.458 124 L N 3.520 124.730 121.223 -0.021 0.000 2.592 124 L HA 0.216 4.561 4.340 0.008 0.000 0.227 124 L C 0.849 177.734 176.870 0.024 0.000 1.127 124 L CA -0.160 54.684 54.840 0.006 0.000 0.884 124 L CB -0.133 41.947 42.059 0.035 0.000 1.065 124 L HN 0.456 nan 8.230 nan 0.000 0.457 125 R N 0.812 121.334 120.500 0.036 0.000 3.322 125 R HA -0.207 4.138 4.340 0.008 0.000 0.253 125 R C -0.007 176.317 176.300 0.041 0.000 0.987 125 R CA 0.686 56.809 56.100 0.039 0.000 0.666 125 R CB -1.681 28.633 30.300 0.023 0.000 1.072 125 R HN 0.285 nan 8.270 nan 0.000 0.447 126 K N -0.003 120.430 120.400 0.055 0.000 2.525 126 K HA 0.509 4.834 4.320 0.008 0.000 0.254 126 K C -0.194 176.448 176.600 0.069 0.000 0.934 126 K CA -0.181 56.137 56.287 0.053 0.000 0.802 126 K CB 1.985 34.515 32.500 0.050 0.000 1.295 126 K HN 0.145 nan 8.250 nan 0.000 0.433 127 G N 1.035 109.870 108.800 0.059 0.000 2.488 127 G HA2 0.640 4.605 3.960 0.008 0.000 0.318 127 G HA3 0.640 4.605 3.960 0.008 0.000 0.318 127 G C -1.394 173.549 174.900 0.071 0.000 1.188 127 G CA -0.578 44.564 45.100 0.071 0.000 0.944 127 G HN 0.416 nan 8.290 nan 0.000 0.495 128 V N -0.075 119.891 119.914 0.087 0.000 2.891 128 V HA 0.631 4.756 4.120 0.008 0.000 0.304 128 V C -2.188 173.904 176.094 -0.004 0.000 1.171 128 V CA -0.916 61.408 62.300 0.039 0.000 0.943 128 V CB 1.889 33.752 31.823 0.066 0.000 1.037 128 V HN 0.824 nan 8.190 nan 0.000 0.427 129 Y N 5.735 125.876 120.300 -0.264 0.000 2.331 129 Y HA 0.768 5.322 4.550 0.007 0.000 0.334 129 Y C -0.944 174.603 175.900 -0.589 0.000 0.960 129 Y CA -1.052 56.821 58.100 -0.379 0.000 1.130 129 Y CB 2.100 40.417 38.460 -0.238 0.000 1.164 129 Y HN 0.428 nan 8.280 nan 0.000 0.458 130 V N 9.537 128.594 119.914 -1.428 0.000 2.305 130 V HA 0.408 4.533 4.120 0.008 0.000 0.275 130 V C -2.482 172.635 176.094 -1.628 0.000 1.020 130 V CA -1.469 59.897 62.300 -1.558 0.000 0.811 130 V CB 1.106 31.817 31.823 -1.853 0.000 1.031 130 V HN 0.646 nan 8.190 nan 0.000 0.439 131 P HA 0.594 nan 4.420 nan 0.000 0.293 131 P C -1.782 175.030 177.300 -0.813 0.000 1.291 131 P CA -0.553 61.960 63.100 -0.978 0.000 0.867 131 P CB 1.889 33.148 31.700 -0.736 0.000 1.074 132 Y N -1.069 119.129 120.300 -0.169 0.000 2.553 132 Y HA 0.252 4.807 4.550 0.009 0.000 0.347 132 Y C 1.948 177.838 175.900 -0.017 0.000 1.019 132 Y CA -0.495 57.567 58.100 -0.063 0.000 1.032 132 Y CB 1.147 39.608 38.460 0.002 0.000 1.284 132 Y HN 0.177 nan 8.280 nan 0.000 0.466 133 T N 0.106 114.760 114.554 0.167 0.000 2.803 133 T HA -0.150 4.205 4.350 0.008 0.000 0.269 133 T C 1.256 176.024 174.700 0.113 0.000 1.052 133 T CA 1.671 63.832 62.100 0.102 0.000 1.136 133 T CB -0.044 68.866 68.868 0.070 0.000 0.864 133 T HN 0.615 nan 8.240 nan 0.000 0.467 134 Q N 0.815 120.702 119.800 0.144 0.000 2.186 134 Q HA 0.444 4.789 4.340 0.008 0.000 0.241 134 Q C 0.164 176.279 176.000 0.192 0.000 0.849 134 Q CA -0.301 55.581 55.803 0.132 0.000 1.053 134 Q CB 0.236 29.026 28.738 0.087 0.000 1.146 134 Q HN 0.388 nan 8.270 nan 0.000 0.475 135 G N 0.705 109.656 108.800 0.253 0.000 2.386 135 G HA2 0.387 4.352 3.960 0.008 0.000 0.302 135 G HA3 0.387 4.352 3.960 0.008 0.000 0.302 135 G C -1.854 173.234 174.900 0.313 0.000 1.629 135 G CA -0.939 44.364 45.100 0.339 0.000 0.917 135 G HN 0.078 nan 8.290 nan 0.000 0.676 136 K N 0.817 121.343 120.400 0.209 0.000 2.523 136 K HA 0.648 4.973 4.320 0.008 0.000 0.257 136 K C -1.032 175.574 176.600 0.010 0.000 0.932 136 K CA -1.027 55.239 56.287 -0.034 0.000 0.812 136 K CB 2.856 35.357 32.500 0.003 0.000 1.326 136 K HN 0.779 nan 8.250 nan 0.000 0.433 137 W N 1.188 122.320 121.300 -0.281 0.000 3.217 137 W HA 0.544 5.207 4.660 0.004 0.000 0.323 137 W C -1.378 175.091 176.519 -0.084 0.000 1.216 137 W CA -0.600 56.592 57.345 -0.256 0.000 1.194 137 W CB 1.042 30.119 29.460 -0.637 0.000 1.397 137 W HN 0.504 nan 8.180 nan 0.000 0.537 138 E N 0.839 121.277 120.200 0.396 0.000 2.238 138 E HA 0.680 5.035 4.350 0.008 0.000 0.267 138 E C -0.211 176.642 176.600 0.422 0.000 0.887 138 E CA -0.645 55.956 56.400 0.335 0.000 0.769 138 E CB 2.686 32.508 29.700 0.204 0.000 1.187 138 E HN 0.684 nan 8.360 nan 0.000 0.416 139 G N 1.449 110.482 108.800 0.388 0.000 2.727 139 G HA2 0.448 4.413 3.960 0.008 0.000 0.289 139 G HA3 0.448 4.413 3.960 0.008 0.000 0.289 139 G C -1.292 173.734 174.900 0.209 0.000 1.418 139 G CA -0.617 44.672 45.100 0.315 0.000 0.818 139 G HN 0.406 nan 8.290 nan 0.000 0.486 140 E N 0.047 120.347 120.200 0.166 0.000 2.199 140 E HA 0.410 4.765 4.350 0.008 0.000 0.265 140 E C -0.514 176.186 176.600 0.166 0.000 0.882 140 E CA -0.507 55.977 56.400 0.141 0.000 0.759 140 E CB 2.549 32.315 29.700 0.110 0.000 1.148 140 E HN 0.249 nan 8.360 nan 0.000 0.412 141 L N 2.100 123.416 121.223 0.156 0.000 2.395 141 L HA 0.642 4.987 4.340 0.008 0.000 0.269 141 L C 0.736 177.707 176.870 0.168 0.000 1.133 141 L CA -0.029 54.906 54.840 0.157 0.000 0.812 141 L CB 0.855 42.990 42.059 0.126 0.000 1.125 141 L HN 0.714 nan 8.230 nan 0.000 0.452 142 G N 0.349 109.257 108.800 0.180 0.000 2.488 142 G HA2 0.562 4.527 3.960 0.008 0.000 0.301 142 G HA3 0.562 4.527 3.960 0.008 0.000 0.301 142 G C -1.274 173.715 174.900 0.148 0.000 1.339 142 G CA 0.012 45.203 45.100 0.152 0.000 0.803 142 G HN 0.622 nan 8.290 nan 0.000 0.482 143 T N -2.166 112.445 114.554 0.096 0.000 2.883 143 T HA 0.793 5.148 4.350 0.008 0.000 0.296 143 T C -1.533 173.268 174.700 0.167 0.000 1.117 143 T CA -0.551 61.624 62.100 0.126 0.000 1.006 143 T CB 2.993 71.901 68.868 0.068 0.000 1.191 143 T HN 0.736 nan 8.240 nan 0.000 0.508 144 D N -0.370 120.137 120.400 0.178 0.000 2.725 144 D HA 0.302 4.947 4.640 0.008 0.000 0.292 144 D C -1.120 175.269 176.300 0.148 0.000 1.288 144 D CA -0.612 53.503 54.000 0.190 0.000 0.784 144 D CB 1.655 42.622 40.800 0.279 0.000 1.308 144 D HN 0.698 nan 8.370 nan 0.000 0.429 145 L N 1.140 122.439 121.223 0.128 0.000 2.331 145 L HA 0.499 4.844 4.340 0.008 0.000 0.278 145 L C -0.128 176.808 176.870 0.110 0.000 1.106 145 L CA -0.578 54.324 54.840 0.103 0.000 0.824 145 L CB 1.166 43.272 42.059 0.078 0.000 1.142 145 L HN 0.075 nan 8.230 nan 0.000 0.443 146 V N 2.171 122.163 119.914 0.131 0.000 2.735 146 V HA 0.610 4.735 4.120 0.008 0.000 0.310 146 V C -0.218 175.941 176.094 0.108 0.000 1.061 146 V CA -0.417 61.964 62.300 0.136 0.000 0.913 146 V CB 2.113 34.071 31.823 0.224 0.000 1.005 146 V HN 0.861 nan 8.190 nan 0.000 0.428 147 S N 3.306 119.035 115.700 0.048 0.000 2.618 147 S HA 0.738 5.213 4.470 0.008 0.000 0.277 147 S C -0.919 173.671 174.600 -0.016 0.000 1.138 147 S CA -0.595 57.624 58.200 0.032 0.000 0.844 147 S CB 2.050 65.260 63.200 0.017 0.000 1.127 147 S HN 0.552 nan 8.310 nan 0.000 0.474 148 I N 2.367 122.931 120.570 -0.009 0.000 2.495 148 I HA 0.273 4.448 4.170 0.008 0.000 0.277 148 I C -2.110 173.981 176.117 -0.043 0.000 1.045 148 I CA -2.168 59.114 61.300 -0.030 0.000 1.135 148 I CB 1.908 39.903 38.000 -0.009 0.000 1.241 148 I HN 0.378 nan 8.210 nan 0.000 0.469 149 P HA -0.205 nan 4.420 nan 0.000 0.217 149 P C 0.461 177.554 177.300 -0.346 0.000 1.162 149 P CA 1.625 64.571 63.100 -0.256 0.000 0.901 149 P CB 0.046 31.535 31.700 -0.352 0.000 0.793 150 H N -1.024 118.066 119.070 0.034 0.000 2.498 150 H HA 0.539 5.100 4.556 0.009 0.000 0.239 150 H C 0.973 176.328 175.328 0.046 0.000 1.586 150 H CA 0.130 56.202 56.048 0.040 0.000 1.164 150 H CB -0.283 29.500 29.762 0.036 0.000 1.597 150 H HN 0.142 nan 8.280 nan 0.000 0.516 151 G N 0.947 109.804 108.800 0.095 0.000 2.871 151 G HA2 0.258 4.223 3.960 0.008 0.000 0.282 151 G HA3 0.258 4.223 3.960 0.008 0.000 0.282 151 G C -2.779 172.174 174.900 0.090 0.000 1.212 151 G CA -1.101 44.056 45.100 0.095 0.000 0.812 151 G HN -0.036 nan 8.290 nan 0.000 0.547 152 P HA 0.127 nan 4.420 nan 0.000 0.269 152 P C -0.751 176.580 177.300 0.051 0.000 1.209 152 P CA -0.217 62.931 63.100 0.079 0.000 0.776 152 P CB 0.698 32.433 31.700 0.059 0.000 0.876 153 N N 1.484 120.214 118.700 0.050 0.000 3.245 153 N HA 0.193 4.938 4.740 0.008 0.000 0.296 153 N C -0.004 175.519 175.510 0.022 0.000 1.254 153 N CA 0.061 53.130 53.050 0.031 0.000 1.190 153 N CB -0.178 38.329 38.487 0.034 0.000 1.460 153 N HN 0.285 nan 8.380 nan 0.000 0.538 154 V N -2.337 117.586 119.914 0.014 0.000 3.159 154 V HA 0.694 4.819 4.120 0.008 0.000 0.308 154 V C -0.201 175.895 176.094 0.003 0.000 1.190 154 V CA -0.682 61.617 62.300 -0.002 0.000 1.037 154 V CB 2.249 34.056 31.823 -0.026 0.000 1.060 154 V HN 0.042 nan 8.190 nan 0.000 0.437 155 T N 2.175 116.727 114.554 -0.004 0.000 2.881 155 T HA 0.782 5.137 4.350 0.008 0.000 0.290 155 T C -0.525 174.171 174.700 -0.006 0.000 1.000 155 T CA -0.273 61.834 62.100 0.012 0.000 0.978 155 T CB 1.460 70.339 68.868 0.018 0.000 0.997 155 T HN 1.640 nan 8.240 nan 0.000 0.443 156 V N 1.099 121.019 119.914 0.010 0.000 3.040 156 V HA 0.755 4.880 4.120 0.008 0.000 0.312 156 V C -0.526 175.584 176.094 0.026 0.000 1.115 156 V CA -1.550 60.735 62.300 -0.025 0.000 0.998 156 V CB 2.073 33.822 31.823 -0.123 0.000 1.042 156 V HN 0.855 nan 8.190 nan 0.000 0.433 157 R N 1.846 122.351 120.500 0.009 0.000 2.229 157 R HA 0.813 5.158 4.340 0.008 0.000 0.328 157 R C -0.349 175.986 176.300 0.057 0.000 1.009 157 R CA 0.323 56.453 56.100 0.049 0.000 0.864 157 R CB 0.970 31.290 30.300 0.033 0.000 1.085 157 R HN 1.292 nan 8.270 nan 0.000 0.453 158 A N 3.950 126.853 122.820 0.137 0.000 2.485 158 A HA 0.455 4.780 4.320 0.008 0.000 0.292 158 A C -1.088 176.633 177.584 0.227 0.000 1.147 158 A CA -1.090 51.057 52.037 0.184 0.000 0.750 158 A CB 1.344 20.538 19.000 0.324 0.000 1.331 158 A HN 0.783 nan 8.150 nan 0.000 0.419 159 N N 0.202 119.041 118.700 0.230 0.000 2.518 159 N HA 0.455 5.200 4.740 0.008 0.000 0.266 159 N C -0.937 174.734 175.510 0.268 0.000 1.196 159 N CA 0.530 53.708 53.050 0.213 0.000 0.947 159 N CB 0.747 39.342 38.487 0.180 0.000 1.098 159 N HN 0.509 nan 8.380 nan 0.000 0.450 160 I N 0.674 121.342 120.570 0.162 0.000 2.534 160 I HA 0.303 4.478 4.170 0.008 0.000 0.288 160 I C -0.481 175.660 176.117 0.039 0.000 1.077 160 I CA -0.990 60.305 61.300 -0.009 0.000 1.051 160 I CB 1.976 39.915 38.000 -0.101 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 4.998 127.792 122.820 -0.043 0.000 2.260 161 A HA 0.760 5.085 4.320 0.008 0.000 0.312 161 A C 0.270 177.828 177.584 -0.043 0.000 1.321 161 A CA -0.438 51.623 52.037 0.040 0.000 0.928 161 A CB 0.530 19.601 19.000 0.118 0.000 1.158 161 A HN 0.805 nan 8.150 nan 0.000 0.542 162 A N 4.158 127.028 122.820 0.083 0.000 2.437 162 A HA 0.506 4.831 4.320 0.008 0.000 0.303 162 A C 0.174 177.793 177.584 0.058 0.000 1.324 162 A CA -0.296 51.797 52.037 0.093 0.000 0.983 162 A CB -0.587 18.474 19.000 0.101 0.000 1.142 162 A HN 0.772 nan 8.150 nan 0.000 0.541 163 I N 3.465 124.037 120.570 0.005 0.000 2.581 163 I HA 0.010 4.185 4.170 0.008 0.000 0.285 163 I C 1.557 177.731 176.117 0.095 0.000 1.129 163 I CA 0.451 61.785 61.300 0.056 0.000 1.397 163 I CB 0.735 38.737 38.000 0.004 0.000 1.399 163 I HN 0.818 nan 8.210 nan 0.000 0.537 164 T N 1.158 115.779 114.554 0.111 0.000 2.990 164 T HA 0.289 4.644 4.350 0.008 0.000 0.250 164 T C 0.498 175.249 174.700 0.085 0.000 1.041 164 T CA -0.077 62.058 62.100 0.059 0.000 1.010 164 T CB 0.322 69.213 68.868 0.039 0.000 1.003 164 T HN 0.571 nan 8.240 nan 0.000 0.499 165 E N 0.780 121.068 120.200 0.147 0.000 2.343 165 E HA 0.586 4.941 4.350 0.008 0.000 0.278 165 E C -1.466 175.264 176.600 0.216 0.000 0.910 165 E CA -0.788 55.704 56.400 0.154 0.000 0.757 165 E CB 2.479 32.239 29.700 0.100 0.000 1.218 165 E HN 0.386 nan 8.360 nan 0.000 0.435 166 S N 1.176 117.013 115.700 0.229 0.000 2.565 166 S HA 0.605 5.080 4.470 0.008 0.000 0.269 166 S C -1.734 172.998 174.600 0.221 0.000 1.153 166 S CA -1.011 57.327 58.200 0.230 0.000 0.835 166 S CB 2.195 65.517 63.200 0.204 0.000 1.122 166 S HN 0.451 nan 8.310 nan 0.000 0.462 167 D N 0.302 120.827 120.400 0.209 0.000 2.736 167 D HA 0.413 5.058 4.640 0.008 0.000 0.243 167 D C -0.745 175.682 176.300 0.212 0.000 1.304 167 D CA -0.405 53.706 54.000 0.185 0.000 0.934 167 D CB 0.860 41.746 40.800 0.143 0.000 1.382 167 D HN 0.733 nan 8.370 nan 0.000 0.571 168 K N 2.052 122.578 120.400 0.210 0.000 3.088 168 K HA -0.258 4.067 4.320 0.008 0.000 0.273 168 K C 0.196 176.949 176.600 0.254 0.000 1.111 168 K CA 0.617 57.032 56.287 0.214 0.000 0.803 168 K CB -1.353 31.253 32.500 0.178 0.000 1.226 168 K HN 0.422 nan 8.250 nan 0.000 0.485 169 F N 0.342 120.319 119.950 0.045 0.000 2.289 169 F HA 0.251 4.784 4.527 0.010 0.000 0.280 169 F C 0.733 176.475 175.800 -0.097 0.000 1.045 169 F CA 0.092 58.066 58.000 -0.043 0.000 1.236 169 F CB 0.227 39.097 39.000 -0.217 0.000 1.116 169 F HN -0.051 nan 8.300 nan 0.000 0.550 170 F N 1.969 121.859 119.950 -0.101 0.000 2.518 170 F HA 0.240 4.771 4.527 0.006 0.000 0.359 170 F C 0.137 175.821 175.800 -0.193 0.000 1.118 170 F CA -0.117 57.628 58.000 -0.425 0.000 1.287 170 F CB 0.225 38.953 39.000 -0.454 0.000 1.132 170 F HN -0.249 nan 8.300 nan 0.000 0.587 171 I N 2.670 123.042 120.570 -0.330 0.000 2.354 171 I HA 0.123 4.298 4.170 0.008 0.000 0.292 171 I C 0.060 175.887 176.117 -0.482 0.000 0.989 171 I CA -0.590 60.542 61.300 -0.280 0.000 1.188 171 I CB 1.327 39.154 38.000 -0.288 0.000 1.342 171 I HN 0.599 nan 8.210 nan 0.000 0.457 172 N N 4.803 123.006 118.700 -0.829 0.000 2.434 172 N HA 0.073 4.818 4.740 0.008 0.000 0.268 172 N C 1.007 176.205 175.510 -0.520 0.000 1.256 172 N CA 0.939 53.335 53.050 -1.091 0.000 0.914 172 N CB 0.419 38.003 38.487 -1.505 0.000 1.088 172 N HN 0.994 nan 8.380 nan 0.000 0.478 173 G N 1.789 110.364 108.800 -0.375 0.000 2.176 173 G HA2 -0.345 3.620 3.960 0.008 0.000 0.253 173 G HA3 -0.345 3.620 3.960 0.008 0.000 0.253 173 G C 0.916 175.700 174.900 -0.194 0.000 0.979 173 G CA 0.539 45.513 45.100 -0.210 0.000 0.641 173 G HN 0.751 nan 8.290 nan 0.000 0.530 174 S N 0.074 115.581 115.700 -0.321 0.000 2.428 174 S HA 0.004 4.479 4.470 0.008 0.000 0.230 174 S C 1.400 175.849 174.600 -0.252 0.000 1.014 174 S CA 1.413 59.435 58.200 -0.297 0.000 0.957 174 S CB -0.208 62.576 63.200 -0.693 0.000 0.784 174 S HN 1.665 nan 8.310 nan 0.000 0.499 175 N N 0.258 118.752 118.700 -0.343 0.000 2.925 175 N HA -0.117 4.628 4.740 0.008 0.000 0.244 175 N C -0.457 174.758 175.510 -0.492 0.000 1.000 175 N CA 1.442 54.297 53.050 -0.324 0.000 0.895 175 N CB -1.845 36.516 38.487 -0.211 0.000 1.119 175 N HN 0.879 nan 8.380 nan 0.000 0.569 176 W N -0.457 120.572 121.300 -0.452 0.000 2.627 176 W HA 0.716 5.380 4.660 0.007 0.000 0.339 176 W C 0.010 176.423 176.519 -0.177 0.000 1.058 176 W CA -0.631 56.482 57.345 -0.386 0.000 1.223 176 W CB 0.619 29.902 29.460 -0.294 0.000 1.389 176 W HN -0.103 nan 8.180 nan 0.000 0.541 177 E N 1.658 121.976 120.200 0.197 0.000 2.603 177 E HA 0.370 4.725 4.350 0.008 0.000 0.211 177 E C 0.550 177.357 176.600 0.346 0.000 0.995 177 E CA -0.024 56.429 56.400 0.089 0.000 0.990 177 E CB 1.201 30.877 29.700 -0.040 0.000 1.036 177 E HN 0.665 nan 8.360 nan 0.000 0.475 178 G N -0.099 109.011 108.800 0.515 0.000 2.550 178 G HA2 0.586 4.551 3.960 0.008 0.000 0.293 178 G HA3 0.586 4.551 3.960 0.008 0.000 0.293 178 G C -1.739 173.289 174.900 0.213 0.000 1.402 178 G CA -0.734 44.586 45.100 0.366 0.000 0.784 178 G HN 0.076 nan 8.290 nan 0.000 0.482 179 I N -0.347 120.296 120.570 0.121 0.000 2.582 179 I HA 0.678 4.853 4.170 0.008 0.000 0.292 179 I C -1.578 174.620 176.117 0.136 0.000 1.066 179 I CA -1.249 60.064 61.300 0.021 0.000 1.053 179 I CB 2.098 40.161 38.000 0.104 0.000 1.241 179 I HN 0.460 nan 8.210 nan 0.000 0.421 180 L N 7.795 129.026 121.223 0.014 0.000 2.313 180 L HA 0.620 4.965 4.340 0.008 0.000 0.273 180 L C -0.021 176.818 176.870 -0.053 0.000 1.028 180 L CA -0.073 54.745 54.840 -0.036 0.000 0.871 180 L CB 0.936 42.839 42.059 -0.260 0.000 1.242 180 L HN 0.628 nan 8.230 nan 0.000 0.434 181 G N 5.067 113.895 108.800 0.046 0.000 2.372 181 G HA2 0.354 4.319 3.960 0.008 0.000 0.286 181 G HA3 0.354 4.319 3.960 0.008 0.000 0.286 181 G C 0.488 175.382 174.900 -0.009 0.000 1.153 181 G CA -0.375 44.747 45.100 0.037 0.000 0.985 181 G HN 0.733 nan 8.290 nan 0.000 0.429 182 L N 1.991 123.163 121.223 -0.084 0.000 2.592 182 L HA 0.239 4.584 4.340 0.008 0.000 0.227 182 L C 1.923 178.768 176.870 -0.042 0.000 1.127 182 L CA -0.135 54.615 54.840 -0.151 0.000 0.884 182 L CB -0.114 41.657 42.059 -0.480 0.000 1.065 182 L HN 0.579 nan 8.230 nan 0.000 0.457 183 A N -0.848 121.932 122.820 -0.067 0.000 2.260 183 A HA 0.379 4.704 4.320 0.008 0.000 0.278 183 A C -0.574 176.789 177.584 -0.368 0.000 1.269 183 A CA -0.187 51.644 52.037 -0.344 0.000 0.824 183 A CB 0.020 18.883 19.000 -0.229 0.000 1.238 183 A HN 0.095 nan 8.150 nan 0.000 0.507 184 Y N -1.554 118.633 120.300 -0.189 0.000 2.298 184 Y HA 0.399 4.953 4.550 0.008 0.000 0.329 184 Y C 1.710 177.598 175.900 -0.019 0.000 1.293 184 Y CA 0.268 58.330 58.100 -0.063 0.000 1.388 184 Y CB 0.631 39.061 38.460 -0.049 0.000 1.309 184 Y HN 0.669 nan 8.280 nan 0.000 0.544 185 A N 0.482 123.423 122.820 0.202 0.000 1.986 185 A HA -0.254 4.071 4.320 0.008 0.000 0.220 185 A C 2.018 179.661 177.584 0.097 0.000 1.171 185 A CA 1.975 54.086 52.037 0.124 0.000 0.640 185 A CB -0.821 18.247 19.000 0.113 0.000 0.811 185 A HN 0.961 nan 8.150 nan 0.000 0.451 186 E N 0.033 120.303 120.200 0.116 0.000 2.187 186 E HA -0.207 4.148 4.350 0.008 0.000 0.199 186 E C 1.491 178.140 176.600 0.082 0.000 1.004 186 E CA 1.612 58.069 56.400 0.095 0.000 0.813 186 E CB -0.253 29.521 29.700 0.124 0.000 0.736 186 E HN 0.856 nan 8.360 nan 0.000 0.468 187 I N -2.683 117.912 120.570 0.041 0.000 3.914 187 I HA 0.404 4.579 4.170 0.008 0.000 0.333 187 I C 0.429 176.537 176.117 -0.014 0.000 1.449 187 I CA -0.605 60.676 61.300 -0.032 0.000 1.135 187 I CB 0.503 38.341 38.000 -0.270 0.000 1.073 187 I HN -0.107 nan 8.210 nan 0.000 0.401 188 A N 1.952 124.788 122.820 0.027 0.000 2.351 188 A HA 0.683 5.008 4.320 0.008 0.000 0.257 188 A C 0.071 177.674 177.584 0.032 0.000 1.087 188 A CA -0.382 51.685 52.037 0.050 0.000 0.798 188 A CB 0.456 19.502 19.000 0.076 0.000 1.033 188 A HN 0.374 nan 8.150 nan 0.000 0.488 189 R N 1.280 121.798 120.500 0.031 0.000 2.732 189 R HA 0.411 4.756 4.340 0.008 0.000 0.278 189 R C -2.455 173.860 176.300 0.025 0.000 0.976 189 R CA -2.343 53.748 56.100 -0.016 0.000 0.963 189 R CB 0.190 30.419 30.300 -0.117 0.000 1.150 189 R HN 0.369 nan 8.270 nan 0.000 0.478 190 P HA -0.083 nan 4.420 nan 0.000 0.221 190 P C -0.343 176.955 177.300 -0.002 0.000 1.150 190 P CA 1.305 64.398 63.100 -0.012 0.000 0.800 190 P CB 0.380 32.082 31.700 0.003 0.000 0.787 191 D N -2.441 117.969 120.400 0.017 0.000 2.759 191 D HA 0.021 4.666 4.640 0.008 0.000 0.321 191 D C -0.565 175.755 176.300 0.034 0.000 1.267 191 D CA -0.449 53.563 54.000 0.021 0.000 0.933 191 D CB 0.316 41.127 40.800 0.018 0.000 1.431 191 D HN -0.161 nan 8.370 nan 0.000 0.504 192 D N -0.817 119.603 120.400 0.034 0.000 2.371 192 D HA -0.114 4.531 4.640 0.008 0.000 0.234 192 D C 1.382 177.709 176.300 0.045 0.000 1.049 192 D CA 0.478 54.505 54.000 0.044 0.000 0.907 192 D CB -0.257 40.568 40.800 0.041 0.000 0.891 192 D HN 0.271 nan 8.370 nan 0.000 0.531 193 S N -0.689 115.034 115.700 0.040 0.000 2.528 193 S HA 0.016 4.491 4.470 0.008 0.000 0.219 193 S C 0.807 175.436 174.600 0.048 0.000 0.985 193 S CA -0.596 57.627 58.200 0.038 0.000 0.914 193 S CB -0.390 62.828 63.200 0.030 0.000 0.776 193 S HN 0.203 nan 8.310 nan 0.000 0.526 194 L N 3.419 124.678 121.223 0.059 0.000 2.334 194 L HA 0.385 4.730 4.340 0.008 0.000 0.286 194 L C 0.163 177.084 176.870 0.086 0.000 1.108 194 L CA -0.257 54.629 54.840 0.076 0.000 0.875 194 L CB 0.129 42.242 42.059 0.090 0.000 1.246 194 L HN 0.291 nan 8.230 nan 0.000 0.439 195 E N 6.313 126.559 120.200 0.076 0.000 2.480 195 E HA 0.067 4.422 4.350 0.008 0.000 0.258 195 E C -2.138 174.521 176.600 0.097 0.000 0.984 195 E CA -1.335 55.110 56.400 0.074 0.000 0.930 195 E CB 0.572 30.301 29.700 0.047 0.000 0.936 195 E HN 0.428 nan 8.360 nan 0.000 0.466 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.032 177.342 177.300 0.123 0.000 1.230 196 P CA -0.188 62.993 63.100 0.135 0.000 0.788 196 P CB 0.366 32.133 31.700 0.112 0.000 0.949 197 F N 1.763 121.730 119.950 0.028 0.000 2.091 197 F HA -0.237 4.294 4.527 0.006 0.000 0.299 197 F C 1.962 177.727 175.800 -0.059 0.000 1.103 197 F CA 1.568 59.535 58.000 -0.056 0.000 1.228 197 F CB -0.774 38.094 39.000 -0.220 0.000 0.984 197 F HN 0.205 nan 8.300 nan 0.000 0.477 198 F N 1.358 121.190 119.950 -0.196 0.000 2.216 198 F HA -0.167 4.365 4.527 0.008 0.000 0.300 198 F C 1.986 177.645 175.800 -0.236 0.000 1.085 198 F CA 2.150 59.987 58.000 -0.271 0.000 1.326 198 F CB -0.690 38.250 39.000 -0.100 0.000 1.027 198 F HN 0.040 nan 8.300 nan 0.000 0.497 199 D N -1.138 119.248 120.400 -0.024 0.000 2.117 199 D HA -0.164 4.481 4.640 0.008 0.000 0.197 199 D C 2.367 178.566 176.300 -0.168 0.000 0.987 199 D CA 1.618 55.600 54.000 -0.030 0.000 0.829 199 D CB -0.157 40.671 40.800 0.046 0.000 0.961 199 D HN 0.140 nan 8.370 nan 0.000 0.460 200 S N 0.214 115.768 115.700 -0.244 0.000 2.368 200 S HA -0.117 4.358 4.470 0.008 0.000 0.224 200 S C 1.783 176.146 174.600 -0.396 0.000 1.029 200 S CA 0.345 58.383 58.200 -0.270 0.000 0.988 200 S CB -0.271 62.780 63.200 -0.248 0.000 0.838 200 S HN 0.177 nan 8.310 nan 0.000 0.462 201 L N 1.986 122.806 121.223 -0.672 0.000 2.012 201 L HA -0.069 4.276 4.340 0.008 0.000 0.210 201 L C 2.188 178.767 176.870 -0.486 0.000 1.073 201 L CA 1.702 56.126 54.840 -0.694 0.000 0.748 201 L CB -0.722 40.715 42.059 -1.037 0.000 0.891 201 L HN 0.136 nan 8.230 nan 0.000 0.431 202 V N -0.221 119.403 119.914 -0.482 0.000 2.427 202 V HA -0.276 3.849 4.120 0.008 0.000 0.248 202 V C 2.625 178.614 176.094 -0.175 0.000 1.051 202 V CA 2.059 64.187 62.300 -0.287 0.000 1.048 202 V CB -0.705 31.008 31.823 -0.183 0.000 0.666 202 V HN 0.533 nan 8.190 nan 0.000 0.456 203 K N -0.275 120.028 120.400 -0.162 0.000 2.155 203 K HA -0.158 4.167 4.320 0.008 0.000 0.203 203 K C 2.059 178.581 176.600 -0.130 0.000 1.052 203 K CA 1.344 57.565 56.287 -0.111 0.000 0.948 203 K CB 0.010 32.459 32.500 -0.084 0.000 0.728 203 K HN 0.518 nan 8.250 nan 0.000 0.448 204 Q N -0.032 119.666 119.800 -0.170 0.000 2.408 204 Q HA 0.009 4.353 4.340 0.008 0.000 0.205 204 Q C 0.491 176.364 176.000 -0.213 0.000 0.919 204 Q CA 0.774 56.476 55.803 -0.168 0.000 0.932 204 Q CB 1.002 29.647 28.738 -0.156 0.000 1.058 204 Q HN 0.376 nan 8.270 nan 0.000 0.517 205 T N -4.171 110.239 114.554 -0.241 0.000 2.693 205 T HA 0.268 4.623 4.350 0.008 0.000 0.278 205 T C 0.014 174.536 174.700 -0.297 0.000 0.994 205 T CA -0.729 61.196 62.100 -0.292 0.000 1.033 205 T CB 0.795 69.548 68.868 -0.192 0.000 1.342 205 T HN 0.077 nan 8.240 nan 0.000 0.538 206 H N -1.132 117.914 119.070 -0.040 0.000 2.520 206 H HA 0.476 5.038 4.556 0.009 0.000 0.284 206 H C 0.136 175.458 175.328 -0.010 0.000 1.037 206 H CA -0.435 55.602 56.048 -0.018 0.000 1.168 206 H CB 0.280 30.041 29.762 -0.001 0.000 1.497 206 H HN 0.210 nan 8.280 nan 0.000 0.547 207 V N 3.405 123.340 119.914 0.035 0.000 2.529 207 V HA 0.014 4.139 4.120 0.008 0.000 0.292 207 V C -1.812 174.301 176.094 0.031 0.000 1.028 207 V CA -1.410 60.902 62.300 0.019 0.000 1.074 207 V CB 0.539 32.311 31.823 -0.086 0.000 0.958 207 V HN 0.180 nan 8.190 nan 0.000 0.481 208 P HA 0.034 nan 4.420 nan 0.000 0.267 208 P C -0.032 177.369 177.300 0.169 0.000 1.200 208 P CA -0.177 62.991 63.100 0.114 0.000 0.772 208 P CB 0.285 32.059 31.700 0.123 0.000 0.855 209 N N 3.085 121.897 118.700 0.186 0.000 3.103 209 N HA 0.182 4.927 4.740 0.008 0.000 0.305 209 N C -0.930 174.779 175.510 0.332 0.000 1.232 209 N CA 0.322 53.566 53.050 0.322 0.000 1.190 209 N CB -1.169 37.459 38.487 0.236 0.000 1.461 209 N HN 0.337 nan 8.380 nan 0.000 0.538 210 L N 1.582 123.042 121.223 0.395 0.000 2.672 210 L HA 0.573 4.918 4.340 0.008 0.000 0.256 210 L C -1.864 175.137 176.870 0.219 0.000 0.946 210 L CA -0.910 54.024 54.840 0.157 0.000 0.889 210 L CB 0.998 43.086 42.059 0.048 0.000 1.441 210 L HN 0.149 nan 8.230 nan 0.000 0.418 211 F N 1.198 121.081 119.950 -0.112 0.000 2.645 211 F HA 0.911 5.444 4.527 0.009 0.000 0.310 211 F C -1.137 174.582 175.800 -0.135 0.000 1.102 211 F CA -0.418 57.499 58.000 -0.139 0.000 0.952 211 F CB 1.738 40.579 39.000 -0.265 0.000 1.326 211 F HN 0.477 nan 8.300 nan 0.000 0.456 212 S N 1.788 117.498 115.700 0.016 0.000 2.549 212 S HA 0.865 5.340 4.470 0.008 0.000 0.280 212 S C -1.581 173.063 174.600 0.074 0.000 1.109 212 S CA -0.849 57.256 58.200 -0.158 0.000 0.905 212 S CB 1.935 64.873 63.200 -0.437 0.000 1.081 212 S HN 0.866 nan 8.310 nan 0.000 0.477 213 L N 1.710 122.952 121.223 0.032 0.000 2.385 213 L HA 0.580 4.925 4.340 0.008 0.000 0.273 213 L C -0.482 176.491 176.870 0.171 0.000 0.990 213 L CA -0.436 54.480 54.840 0.126 0.000 0.821 213 L CB 2.124 44.261 42.059 0.129 0.000 1.279 213 L HN 0.821 nan 8.230 nan 0.000 0.412 214 Q N 4.691 124.594 119.800 0.171 0.000 2.454 214 Q HA 0.481 4.826 4.340 0.008 0.000 0.255 214 Q C -1.672 174.274 176.000 -0.090 0.000 1.034 214 Q CA -0.517 55.362 55.803 0.127 0.000 0.736 214 Q CB 1.153 29.934 28.738 0.072 0.000 1.210 214 Q HN 0.625 nan 8.270 nan 0.000 0.500 215 L N 3.304 124.410 121.223 -0.194 0.000 2.276 215 L HA 0.457 4.802 4.340 0.008 0.000 0.286 215 L C -0.628 176.028 176.870 -0.357 0.000 1.061 215 L CA -0.826 53.685 54.840 -0.548 0.000 0.807 215 L CB 1.215 42.862 42.059 -0.687 0.000 1.177 215 L HN 0.688 nan 8.230 nan 0.000 0.429 216 c N 3.383 121.795 118.600 -0.313 0.000 2.258 216 c HA 0.490 5.065 4.570 0.008 0.000 0.321 216 c C 1.060 175.174 174.090 0.040 0.000 1.168 216 c CA -0.966 55.311 56.329 -0.087 0.000 1.531 216 c CB 0.091 42.569 42.510 -0.054 0.000 2.095 216 c HN 0.928 nan 8.230 nan 0.000 0.449 217 G N 1.728 110.546 108.800 0.030 0.000 2.467 217 G HA2 0.455 4.420 3.960 0.008 0.000 0.257 217 G HA3 0.455 4.420 3.960 0.008 0.000 0.257 217 G C 0.785 175.618 174.900 -0.113 0.000 1.227 217 G CA 0.255 45.375 45.100 0.034 0.000 0.835 217 G HN 0.932 nan 8.290 nan 0.000 0.556 218 A N 0.516 123.184 122.820 -0.253 0.000 2.021 218 A HA 0.435 4.759 4.320 0.008 0.000 0.216 218 A C 2.118 179.289 177.584 -0.689 0.000 1.163 218 A CA 1.576 53.260 52.037 -0.588 0.000 0.676 218 A CB -0.419 18.004 19.000 -0.962 0.000 0.818 218 A HN 2.303 nan 8.150 nan 0.000 0.453 219 G N -2.295 106.283 108.800 -0.371 0.000 2.175 219 G HA2 -0.200 3.765 3.960 0.008 0.000 0.244 219 G HA3 -0.200 3.765 3.960 0.008 0.000 0.244 219 G C 0.119 175.100 174.900 0.134 0.000 0.982 219 G CA 0.406 45.456 45.100 -0.083 0.000 0.641 219 G HN 1.404 nan 8.290 nan 0.000 0.527 220 F N -2.011 117.988 119.950 0.082 0.000 2.711 220 F HA 0.801 5.333 4.527 0.008 0.000 0.313 220 F C -2.889 172.923 175.800 0.020 0.000 1.141 220 F CA -2.934 55.098 58.000 0.053 0.000 0.941 220 F CB 0.152 39.177 39.000 0.041 0.000 1.349 220 F HN -0.046 nan 8.300 nan 0.000 0.464 221 P HA 0.406 nan 4.420 nan 0.000 0.271 221 P C -1.187 176.218 177.300 0.176 0.000 1.218 221 P CA -0.127 63.043 63.100 0.118 0.000 0.780 221 P CB 0.741 32.484 31.700 0.072 0.000 0.901 222 L N 2.500 123.769 121.223 0.077 0.000 2.376 222 L HA 0.398 4.743 4.340 0.008 0.000 0.275 222 L C 0.530 177.427 176.870 0.046 0.000 0.987 222 L CA -0.997 53.891 54.840 0.080 0.000 0.828 222 L CB 1.495 43.568 42.059 0.024 0.000 1.249 222 L HN 0.394 nan 8.230 nan 0.000 0.409 223 N N 1.447 120.176 118.700 0.049 0.000 2.347 223 N HA 0.051 4.796 4.740 0.008 0.000 0.253 223 N C 0.829 176.350 175.510 0.017 0.000 1.274 223 N CA -0.519 52.546 53.050 0.024 0.000 0.941 223 N CB 0.344 38.843 38.487 0.021 0.000 1.200 223 N HN 0.673 nan 8.380 nan 0.000 0.514 224 Q N -0.739 119.064 119.800 0.005 0.000 2.077 224 Q HA -0.212 4.133 4.340 0.008 0.000 0.206 224 Q C 1.377 177.384 176.000 0.012 0.000 0.989 224 Q CA 2.117 57.921 55.803 0.002 0.000 0.853 224 Q CB -0.608 28.123 28.738 -0.011 0.000 0.907 224 Q HN 0.614 nan 8.270 nan 0.000 0.418 225 S N 1.159 116.865 115.700 0.011 0.000 2.368 225 S HA -0.143 4.332 4.470 0.008 0.000 0.224 225 S C 1.762 176.378 174.600 0.026 0.000 1.029 225 S CA 1.423 59.632 58.200 0.014 0.000 0.988 225 S CB -0.173 63.033 63.200 0.009 0.000 0.838 225 S HN 0.427 nan 8.310 nan 0.000 0.462 226 E N 0.441 120.661 120.200 0.034 0.000 2.077 226 E HA -0.108 4.247 4.350 0.008 0.000 0.193 226 E C 2.081 178.708 176.600 0.045 0.000 0.989 226 E CA 1.081 57.510 56.400 0.049 0.000 0.800 226 E CB -0.254 29.490 29.700 0.073 0.000 0.746 226 E HN 0.270 nan 8.360 nan 0.000 0.452 227 V N 1.122 121.059 119.914 0.037 0.000 2.759 227 V HA -0.161 3.964 4.120 0.008 0.000 0.256 227 V C 1.815 177.939 176.094 0.050 0.000 1.080 227 V CA 1.190 63.508 62.300 0.030 0.000 1.101 227 V CB -0.148 31.689 31.823 0.024 0.000 0.698 227 V HN 0.234 nan 8.190 nan 0.000 0.477 228 L N -0.176 121.082 121.223 0.058 0.000 2.240 228 L HA 0.107 4.452 4.340 0.008 0.000 0.211 228 L C 2.446 179.349 176.870 0.054 0.000 1.106 228 L CA 1.202 56.088 54.840 0.077 0.000 0.793 228 L CB -0.512 41.583 42.059 0.060 0.000 0.927 228 L HN 0.392 nan 8.230 nan 0.000 0.446 229 A N -1.514 121.329 122.820 0.037 0.000 2.220 229 A HA 0.079 4.404 4.320 0.008 0.000 0.211 229 A C 1.275 178.871 177.584 0.020 0.000 1.176 229 A CA 0.061 52.114 52.037 0.027 0.000 0.834 229 A CB 0.061 19.076 19.000 0.026 0.000 0.868 229 A HN 0.224 nan 8.150 nan 0.000 0.488 230 S N -0.096 115.616 115.700 0.020 0.000 2.584 230 S HA 0.437 4.912 4.470 0.008 0.000 0.273 230 S C -0.171 174.424 174.600 -0.009 0.000 1.311 230 S CA -0.366 57.840 58.200 0.012 0.000 1.034 230 S CB 0.849 64.058 63.200 0.014 0.000 0.939 230 S HN 0.193 nan 8.310 nan 0.000 0.513 231 V N 4.838 124.745 119.914 -0.011 0.000 2.408 231 V HA 0.342 4.467 4.120 0.008 0.000 0.267 231 V C 1.431 177.521 176.094 -0.005 0.000 1.047 231 V CA 0.314 62.599 62.300 -0.024 0.000 0.937 231 V CB 0.785 32.592 31.823 -0.027 0.000 0.999 231 V HN 1.103 nan 8.190 nan 0.000 0.472 232 G N 3.008 111.813 108.800 0.008 0.000 3.042 232 G HA2 0.539 4.504 3.960 0.008 0.000 0.212 232 G HA3 0.539 4.504 3.960 0.008 0.000 0.212 232 G C 0.595 175.527 174.900 0.052 0.000 1.166 232 G CA 0.591 45.773 45.100 0.138 0.000 0.767 232 G HN 1.280 nan 8.290 nan 0.000 0.546 233 G N -1.054 107.728 108.800 -0.031 0.000 2.302 233 G HA2 0.350 4.315 3.960 0.008 0.000 0.276 233 G HA3 0.350 4.315 3.960 0.008 0.000 0.276 233 G C -1.054 173.812 174.900 -0.056 0.000 1.316 233 G CA -0.150 44.901 45.100 -0.082 0.000 0.988 233 G HN 0.754 nan 8.290 nan 0.000 0.479 234 S N -0.500 115.175 115.700 -0.041 0.000 2.540 234 S HA 0.728 5.203 4.470 0.008 0.000 0.275 234 S C -0.489 174.133 174.600 0.037 0.000 1.123 234 S CA -0.416 57.784 58.200 0.001 0.000 0.907 234 S CB 1.815 65.022 63.200 0.012 0.000 1.081 234 S HN 0.981 nan 8.310 nan 0.000 0.476 235 M N 4.176 123.799 119.600 0.039 0.000 2.046 235 M HA 0.474 4.959 4.480 0.008 0.000 0.309 235 M C -1.835 174.504 176.300 0.065 0.000 0.935 235 M CA -0.687 54.645 55.300 0.054 0.000 0.915 235 M CB 0.256 32.855 32.600 -0.003 0.000 1.474 235 M HN 0.470 nan 8.290 nan 0.000 0.415 236 I N 6.319 126.936 120.570 0.078 0.000 2.301 236 I HA 0.269 4.444 4.170 0.008 0.000 0.292 236 I C -0.054 176.061 176.117 -0.004 0.000 1.046 236 I CA -0.462 60.827 61.300 -0.018 0.000 1.282 236 I CB 0.455 38.384 38.000 -0.117 0.000 1.409 236 I HN 0.609 nan 8.210 nan 0.000 0.484 237 I N 5.571 126.157 120.570 0.027 0.000 2.312 237 I HA 0.301 4.476 4.170 0.008 0.000 0.291 237 I C 1.254 177.413 176.117 0.070 0.000 1.031 237 I CA 0.137 61.526 61.300 0.148 0.000 1.293 237 I CB 0.510 38.611 38.000 0.168 0.000 1.403 237 I HN 0.896 nan 8.210 nan 0.000 0.484 238 G N 4.447 113.334 108.800 0.145 0.000 2.157 238 G HA2 -0.106 3.859 3.960 0.008 0.000 0.239 238 G HA3 -0.106 3.859 3.960 0.008 0.000 0.239 238 G C 0.357 175.222 174.900 -0.059 0.000 0.982 238 G CA -0.087 45.068 45.100 0.092 0.000 0.650 238 G HN 1.159 nan 8.290 nan 0.000 0.527 239 G N -1.258 107.357 108.800 -0.308 0.000 2.548 239 G HA2 0.630 4.595 3.960 0.008 0.000 0.301 239 G HA3 0.630 4.595 3.960 0.008 0.000 0.301 239 G C -1.503 173.148 174.900 -0.415 0.000 1.349 239 G CA -0.518 44.309 45.100 -0.455 0.000 0.792 239 G HN 0.750 nan 8.290 nan 0.000 0.481 240 I N 1.148 121.597 120.570 -0.203 0.000 2.418 240 I HA 0.299 4.474 4.170 0.008 0.000 0.287 240 I C -1.206 174.940 176.117 0.049 0.000 1.008 240 I CA -0.633 60.648 61.300 -0.032 0.000 1.104 240 I CB 2.156 40.141 38.000 -0.027 0.000 1.264 240 I HN 0.346 nan 8.210 nan 0.000 0.438 241 D N 5.785 126.286 120.400 0.168 0.000 2.329 241 D HA 0.152 4.797 4.640 0.008 0.000 0.232 241 D C 0.866 177.182 176.300 0.025 0.000 1.088 241 D CA -0.287 53.805 54.000 0.153 0.000 0.835 241 D CB 0.888 41.794 40.800 0.177 0.000 1.078 241 D HN 0.525 nan 8.370 nan 0.000 0.495 242 H N 1.756 120.953 119.070 0.210 0.000 2.545 242 H HA -0.082 4.479 4.556 0.009 0.000 0.282 242 H C 1.837 177.016 175.328 -0.247 0.000 1.020 242 H CA 0.801 56.853 56.048 0.006 0.000 1.243 242 H CB 0.220 29.970 29.762 -0.021 0.000 1.377 242 H HN 0.385 nan 8.280 nan 0.000 0.581 243 S N 0.360 116.027 115.700 -0.054 0.000 2.527 243 S HA 0.025 4.500 4.470 0.008 0.000 0.222 243 S C 1.808 176.313 174.600 -0.158 0.000 0.985 243 S CA 0.012 58.150 58.200 -0.104 0.000 0.921 243 S CB -0.390 62.780 63.200 -0.050 0.000 0.772 243 S HN 0.289 nan 8.310 nan 0.000 0.529 244 L N 0.447 121.532 121.223 -0.231 0.000 2.591 244 L HA 0.320 4.665 4.340 0.008 0.000 0.228 244 L C 0.419 177.185 176.870 -0.173 0.000 1.133 244 L CA -0.208 54.437 54.840 -0.325 0.000 0.880 244 L CB -0.536 41.077 42.059 -0.744 0.000 1.033 244 L HN 0.572 nan 8.230 nan 0.000 0.450 245 Y N -2.298 117.889 120.300 -0.189 0.000 2.655 245 Y HA 0.701 5.256 4.550 0.008 0.000 0.336 245 Y C -0.354 175.564 175.900 0.029 0.000 1.154 245 Y CA -1.560 56.525 58.100 -0.024 0.000 1.055 245 Y CB 0.926 39.449 38.460 0.104 0.000 1.295 245 Y HN -0.097 nan 8.280 nan 0.000 0.465 246 T N -1.117 113.530 114.554 0.155 0.000 2.916 246 T HA 0.789 5.144 4.350 0.008 0.000 0.292 246 T C 0.368 175.188 174.700 0.201 0.000 1.055 246 T CA -0.270 61.859 62.100 0.049 0.000 1.009 246 T CB 1.097 69.993 68.868 0.047 0.000 1.118 246 T HN 2.319 nan 8.240 nan 0.000 0.497 247 G N 1.440 110.315 108.800 0.125 0.000 2.598 247 G HA2 -0.044 3.921 3.960 0.008 0.000 0.244 247 G HA3 -0.044 3.921 3.960 0.008 0.000 0.244 247 G C -0.201 174.858 174.900 0.265 0.000 1.302 247 G CA -0.228 44.977 45.100 0.174 0.000 0.903 247 G HN 1.258 nan 8.290 nan 0.000 0.575 248 S N -0.822 115.021 115.700 0.238 0.000 2.651 248 S HA 0.708 5.183 4.470 0.008 0.000 0.291 248 S C 0.253 174.901 174.600 0.080 0.000 1.141 248 S CA -0.582 57.713 58.200 0.159 0.000 1.027 248 S CB 1.560 64.765 63.200 0.009 0.000 1.043 248 S HN 0.653 nan 8.310 nan 0.000 0.530 249 L N 1.683 122.823 121.223 -0.138 0.000 2.292 249 L HA 0.424 4.769 4.340 0.008 0.000 0.284 249 L C -1.259 175.268 176.870 -0.572 0.000 1.065 249 L CA -0.274 54.341 54.840 -0.375 0.000 0.806 249 L CB 0.680 42.437 42.059 -0.504 0.000 1.175 249 L HN 0.641 nan 8.230 nan 0.000 0.431 250 W N 2.641 123.545 121.300 -0.661 0.000 2.632 250 W HA 0.463 5.128 4.660 0.008 0.000 0.328 250 W C -0.763 175.163 176.519 -0.987 0.000 1.044 250 W CA -0.240 56.569 57.345 -0.892 0.000 1.225 250 W CB 1.204 29.786 29.460 -1.462 0.000 1.396 250 W HN 0.204 nan 8.180 nan 0.000 0.499 251 Y N 1.448 121.570 120.300 -0.297 0.000 2.387 251 Y HA 0.544 5.099 4.550 0.008 0.000 0.336 251 Y C 0.556 176.634 175.900 0.297 0.000 1.067 251 Y CA -0.778 57.308 58.100 -0.022 0.000 1.114 251 Y CB 2.145 40.570 38.460 -0.059 0.000 1.208 251 Y HN 0.151 nan 8.280 nan 0.000 0.458 252 T N 4.504 119.385 114.554 0.545 0.000 2.856 252 T HA 0.521 4.876 4.350 0.008 0.000 0.283 252 T C -2.861 172.020 174.700 0.300 0.000 1.008 252 T CA -2.626 59.758 62.100 0.474 0.000 0.997 252 T CB 1.139 70.245 68.868 0.396 0.000 0.992 252 T HN 0.247 nan 8.240 nan 0.000 0.454 253 P HA 0.311 nan 4.420 nan 0.000 0.271 253 P C -0.582 176.827 177.300 0.180 0.000 1.218 253 P CA -0.262 62.943 63.100 0.175 0.000 0.780 253 P CB 0.357 32.141 31.700 0.139 0.000 0.901 254 I N 3.361 124.038 120.570 0.178 0.000 2.308 254 I HA 0.167 4.342 4.170 0.008 0.000 0.293 254 I C 1.966 178.186 176.117 0.172 0.000 1.078 254 I CA -0.106 61.324 61.300 0.217 0.000 1.292 254 I CB 0.484 38.642 38.000 0.263 0.000 1.423 254 I HN 0.447 nan 8.210 nan 0.000 0.493 255 R N 5.683 126.296 120.500 0.188 0.000 2.096 255 R HA -0.068 4.276 4.340 0.008 0.000 0.240 255 R C 0.886 177.264 176.300 0.129 0.000 1.139 255 R CA 1.496 57.690 56.100 0.158 0.000 0.952 255 R CB 0.258 30.671 30.300 0.189 0.000 0.854 255 R HN 0.600 nan 8.270 nan 0.000 0.436 256 R N -0.106 120.509 120.500 0.191 0.000 2.668 256 R HA 0.130 4.475 4.340 0.008 0.000 0.272 256 R C -1.541 174.862 176.300 0.172 0.000 1.019 256 R CA -0.514 55.653 56.100 0.111 0.000 0.894 256 R CB 1.679 31.991 30.300 0.019 0.000 1.228 256 R HN 0.069 nan 8.270 nan 0.000 0.460 257 E N 4.751 124.890 120.200 -0.101 0.000 1.932 257 E HA 0.112 4.467 4.350 0.008 0.000 0.259 257 E C -0.322 176.167 176.600 -0.186 0.000 1.099 257 E CA -0.164 55.913 56.400 -0.539 0.000 0.970 257 E CB 0.318 29.444 29.700 -0.957 0.000 1.143 257 E HN 0.532 nan 8.360 nan 0.000 0.441 258 W N 1.509 122.727 121.300 -0.136 0.000 4.757 258 W HA 0.182 4.847 4.660 0.007 0.000 0.172 258 W C -0.341 176.162 176.519 -0.027 0.000 3.206 258 W CA -0.192 57.129 57.345 -0.040 0.000 1.735 258 W CB -0.368 29.063 29.460 -0.048 0.000 1.720 258 W HN 0.044 nan 8.180 nan 0.000 0.705 259 Y N 0.508 120.538 120.300 -0.450 0.000 2.418 259 Y HA 0.366 4.921 4.550 0.009 0.000 0.327 259 Y C -0.226 175.564 175.900 -0.184 0.000 1.309 259 Y CA -0.516 57.321 58.100 -0.438 0.000 1.423 259 Y CB 0.270 38.288 38.460 -0.737 0.000 1.423 259 Y HN -0.164 nan 8.280 nan 0.000 0.532 260 Y N 1.069 121.538 120.300 0.281 0.000 2.632 260 Y HA 0.124 4.679 4.550 0.008 0.000 0.336 260 Y C 0.313 176.349 175.900 0.227 0.000 1.237 260 Y CA -0.350 57.943 58.100 0.322 0.000 1.595 260 Y CB -0.125 38.558 38.460 0.371 0.000 1.508 260 Y HN 0.412 nan 8.280 nan 0.000 0.480 261 E N 2.768 123.157 120.200 0.315 0.000 2.313 261 E HA 0.465 4.820 4.350 0.008 0.000 0.276 261 E C -0.788 175.964 176.600 0.253 0.000 1.031 261 E CA -0.556 56.002 56.400 0.263 0.000 0.857 261 E CB 0.876 30.805 29.700 0.383 0.000 1.040 261 E HN 0.405 nan 8.360 nan 0.000 0.408 262 V N 1.461 121.490 119.914 0.193 0.000 3.158 262 V HA 0.634 4.759 4.120 0.008 0.000 0.311 262 V C -0.532 175.635 176.094 0.121 0.000 1.181 262 V CA -1.028 61.367 62.300 0.159 0.000 1.054 262 V CB 1.648 33.555 31.823 0.140 0.000 1.085 262 V HN 0.636 nan 8.190 nan 0.000 0.446 263 I N 1.639 122.262 120.570 0.089 0.000 2.418 263 I HA 0.488 4.663 4.170 0.008 0.000 0.287 263 I C -0.759 175.370 176.117 0.020 0.000 1.008 263 I CA -0.409 60.937 61.300 0.076 0.000 1.104 263 I CB 1.811 39.865 38.000 0.089 0.000 1.264 263 I HN 0.504 nan 8.210 nan 0.000 0.438 264 I N 6.647 127.236 120.570 0.031 0.000 2.365 264 I HA 0.121 4.296 4.170 0.008 0.000 0.291 264 I C 1.123 177.289 176.117 0.082 0.000 1.004 264 I CA -0.222 61.069 61.300 -0.014 0.000 1.311 264 I CB 1.624 39.600 38.000 -0.040 0.000 1.401 264 I HN 0.492 nan 8.210 nan 0.000 0.491 265 V N 2.759 122.694 119.914 0.034 0.000 3.645 265 V HA 0.406 4.531 4.120 0.008 0.000 0.275 265 V C 0.465 176.602 176.094 0.071 0.000 1.356 265 V CA 0.029 62.374 62.300 0.074 0.000 1.051 265 V CB -0.088 31.745 31.823 0.016 0.000 0.828 265 V HN 0.873 nan 8.190 nan 0.000 0.441 266 R N -0.313 120.170 120.500 -0.027 0.000 2.634 266 R HA 0.676 5.021 4.340 0.008 0.000 0.263 266 R C -2.514 173.619 176.300 -0.278 0.000 1.060 266 R CA -0.365 55.641 56.100 -0.157 0.000 0.898 266 R CB 2.600 32.563 30.300 -0.561 0.000 1.253 266 R HN 0.041 nan 8.270 nan 0.000 0.461 267 V N 2.705 122.402 119.914 -0.361 0.000 2.638 267 V HA 0.492 4.617 4.120 0.008 0.000 0.306 267 V C -0.795 175.205 176.094 -0.157 0.000 1.052 267 V CA -0.721 61.370 62.300 -0.349 0.000 0.885 267 V CB 2.011 33.432 31.823 -0.669 0.000 0.999 267 V HN 0.794 nan 8.190 nan 0.000 0.424 268 E N 4.263 124.422 120.200 -0.068 0.000 2.288 268 E HA 0.606 4.961 4.350 0.008 0.000 0.268 268 E C -1.526 175.066 176.600 -0.014 0.000 0.885 268 E CA -0.877 55.508 56.400 -0.025 0.000 0.767 268 E CB 2.792 32.513 29.700 0.034 0.000 1.220 268 E HN 0.363 nan 8.360 nan 0.000 0.427 269 I N 3.056 123.625 120.570 -0.002 0.000 2.411 269 I HA 0.194 4.369 4.170 0.008 0.000 0.284 269 I C -0.127 176.016 176.117 0.043 0.000 1.012 269 I CA -0.702 60.611 61.300 0.022 0.000 1.119 269 I CB 0.597 38.602 38.000 0.008 0.000 1.261 269 I HN 0.596 nan 8.210 nan 0.000 0.448 270 N N 5.104 123.847 118.700 0.070 0.000 2.725 270 N HA -0.208 4.537 4.740 0.008 0.000 0.251 270 N C 1.215 176.753 175.510 0.047 0.000 1.031 270 N CA 1.373 54.467 53.050 0.072 0.000 0.720 270 N CB -0.713 37.821 38.487 0.079 0.000 0.930 270 N HN 1.112 nan 8.380 nan 0.000 0.543 271 G N -1.227 107.597 108.800 0.040 0.000 2.234 271 G HA2 -0.384 3.581 3.960 0.008 0.000 0.260 271 G HA3 -0.384 3.581 3.960 0.008 0.000 0.260 271 G C -0.030 174.874 174.900 0.007 0.000 0.987 271 G CA 0.638 45.755 45.100 0.028 0.000 0.625 271 G HN 0.676 nan 8.290 nan 0.000 0.532 272 Q N 1.052 120.854 119.800 0.004 0.000 2.294 272 Q HA 0.426 4.771 4.340 0.008 0.000 0.257 272 Q C -0.492 175.493 176.000 -0.025 0.000 0.955 272 Q CA -0.607 55.189 55.803 -0.011 0.000 0.936 272 Q CB 0.589 29.323 28.738 -0.006 0.000 1.188 272 Q HN 0.254 nan 8.270 nan 0.000 0.420 273 D N 3.545 123.921 120.400 -0.041 0.000 2.450 273 D HA -0.079 4.566 4.640 0.008 0.000 0.247 273 D C 0.663 176.950 176.300 -0.023 0.000 1.162 273 D CA -0.007 53.960 54.000 -0.055 0.000 0.879 273 D CB 0.910 41.665 40.800 -0.075 0.000 1.163 273 D HN 0.570 nan 8.370 nan 0.000 0.472 274 L N 4.234 125.457 121.223 -0.001 0.000 2.275 274 L HA -0.017 4.328 4.340 0.008 0.000 0.215 274 L C 1.540 178.444 176.870 0.056 0.000 1.119 274 L CA 1.180 56.042 54.840 0.038 0.000 0.790 274 L CB -0.775 41.333 42.059 0.080 0.000 0.919 274 L HN 0.796 nan 8.230 nan 0.000 0.443 275 K N -0.530 119.903 120.400 0.054 0.000 3.071 275 K HA -0.235 4.090 4.320 0.008 0.000 0.265 275 K C -0.247 176.347 176.600 -0.009 0.000 1.060 275 K CA 0.531 56.827 56.287 0.014 0.000 0.767 275 K CB -0.985 31.506 32.500 -0.015 0.000 1.241 275 K HN 0.355 nan 8.250 nan 0.000 0.486 276 M N 0.341 119.940 119.600 -0.002 0.000 2.573 276 M HA 0.174 4.659 4.480 0.008 0.000 0.309 276 M C 0.282 176.392 176.300 -0.317 0.000 1.202 276 M CA -0.797 54.403 55.300 -0.166 0.000 0.975 276 M CB 0.807 33.276 32.600 -0.217 0.000 1.600 276 M HN 0.042 nan 8.290 nan 0.000 0.479 277 D N 1.314 121.540 120.400 -0.290 0.000 2.472 277 D HA -0.019 4.626 4.640 0.008 0.000 0.248 277 D C 1.115 177.140 176.300 -0.458 0.000 1.174 277 D CA -0.113 53.728 54.000 -0.264 0.000 0.883 277 D CB 0.966 41.654 40.800 -0.186 0.000 1.149 277 D HN 0.863 nan 8.370 nan 0.000 0.488 278 c N 3.737 122.124 118.600 -0.355 0.000 2.400 278 c HA -0.064 4.511 4.570 0.008 0.000 0.291 278 c C 2.207 176.164 174.090 -0.221 0.000 1.372 278 c CA 0.099 56.221 56.329 -0.345 0.000 1.800 278 c CB -0.789 41.713 42.510 -0.013 0.000 1.869 278 c HN 0.674 nan 8.230 nan 0.000 0.533 279 K N 0.705 121.009 120.400 -0.160 0.000 2.148 279 K HA -0.102 4.223 4.320 0.008 0.000 0.204 279 K C 2.179 178.751 176.600 -0.046 0.000 1.050 279 K CA 1.327 57.595 56.287 -0.031 0.000 0.942 279 K CB -0.108 32.390 32.500 -0.003 0.000 0.724 279 K HN 0.491 nan 8.250 nan 0.000 0.446 280 E N -0.074 120.002 120.200 -0.207 0.000 2.153 280 E HA -0.197 4.157 4.350 0.008 0.000 0.194 280 E C 1.751 178.357 176.600 0.010 0.000 0.988 280 E CA 1.275 57.584 56.400 -0.151 0.000 0.811 280 E CB -0.267 29.280 29.700 -0.255 0.000 0.746 280 E HN 0.558 nan 8.360 nan 0.000 0.466 281 Y N 0.675 120.997 120.300 0.037 0.000 2.421 281 Y HA -0.041 4.514 4.550 0.008 0.000 0.292 281 Y C 1.294 177.217 175.900 0.038 0.000 1.136 281 Y CA 0.298 58.414 58.100 0.027 0.000 1.255 281 Y CB 0.176 38.636 38.460 0.000 0.000 0.991 281 Y HN 0.013 nan 8.280 nan 0.000 0.552 282 N N -0.899 117.921 118.700 0.199 0.000 2.416 282 N HA -0.002 4.743 4.740 0.008 0.000 0.267 282 N C -1.242 174.353 175.510 0.142 0.000 1.294 282 N CA -0.086 53.059 53.050 0.159 0.000 0.891 282 N CB 0.281 38.873 38.487 0.176 0.000 1.238 282 N HN 0.201 nan 8.380 nan 0.000 0.508 283 Y N 2.835 123.092 120.300 -0.072 0.000 2.385 283 Y HA 0.189 4.745 4.550 0.009 0.000 0.341 283 Y C 0.446 176.211 175.900 -0.226 0.000 0.965 283 Y CA -1.156 56.768 58.100 -0.293 0.000 1.180 283 Y CB 0.535 38.797 38.460 -0.331 0.000 1.139 283 Y HN -0.003 nan 8.280 nan 0.000 0.502 284 D N 3.775 123.770 120.400 -0.675 0.000 2.363 284 D HA 0.121 4.766 4.640 0.008 0.000 0.214 284 D C -0.583 175.749 176.300 0.053 0.000 1.093 284 D CA 0.020 53.727 54.000 -0.488 0.000 0.837 284 D CB 0.070 40.614 40.800 -0.427 0.000 0.948 284 D HN 0.617 nan 8.370 nan 0.000 0.507 285 K N -2.419 117.985 120.400 0.008 0.000 2.685 285 K HA 0.535 4.860 4.320 0.008 0.000 0.290 285 K C -1.677 174.929 176.600 0.010 0.000 1.018 285 K CA -0.834 55.511 56.287 0.097 0.000 0.860 285 K CB 0.857 33.427 32.500 0.117 0.000 1.498 285 K HN -0.185 nan 8.250 nan 0.000 0.390 286 S N 1.082 116.807 115.700 0.042 0.000 2.561 286 S HA 0.671 5.146 4.470 0.008 0.000 0.303 286 S C -0.610 173.998 174.600 0.013 0.000 1.110 286 S CA -0.839 57.370 58.200 0.015 0.000 1.034 286 S CB 0.564 63.794 63.200 0.051 0.000 1.010 286 S HN 0.575 nan 8.310 nan 0.000 0.482 287 I N -0.588 119.966 120.570 -0.026 0.000 3.042 287 I HA 0.794 4.969 4.170 0.008 0.000 0.310 287 I C -1.288 174.885 176.117 0.093 0.000 1.117 287 I CA -1.284 60.030 61.300 0.024 0.000 1.003 287 I CB 1.874 39.804 38.000 -0.117 0.000 1.228 287 I HN 0.248 nan 8.210 nan 0.000 0.443 288 V N 2.605 122.641 119.914 0.203 0.000 2.350 288 V HA 0.390 4.515 4.120 0.008 0.000 0.276 288 V C -0.948 175.294 176.094 0.246 0.000 1.028 288 V CA 0.081 62.520 62.300 0.230 0.000 0.860 288 V CB 0.880 32.861 31.823 0.263 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.453 289 D N 2.974 123.470 120.400 0.161 0.000 2.421 289 D HA 0.224 4.869 4.640 0.008 0.000 0.254 289 D C 1.058 177.410 176.300 0.087 0.000 1.238 289 D CA -0.107 53.964 54.000 0.119 0.000 0.919 289 D CB 1.859 42.696 40.800 0.062 0.000 1.152 289 D HN 0.463 nan 8.370 nan 0.000 0.552 290 S N 1.328 117.071 115.700 0.072 0.000 2.515 290 S HA 0.014 4.489 4.470 0.008 0.000 0.231 290 S C 1.806 176.426 174.600 0.033 0.000 0.987 290 S CA 0.576 58.809 58.200 0.054 0.000 0.936 290 S CB 0.085 63.292 63.200 0.012 0.000 0.766 290 S HN 0.401 nan 8.310 nan 0.000 0.528 291 G N 0.326 109.128 108.800 0.002 0.000 2.985 291 G HA2 0.264 4.229 3.960 0.008 0.000 0.209 291 G HA3 0.264 4.229 3.960 0.008 0.000 0.209 291 G C 0.161 175.047 174.900 -0.024 0.000 1.165 291 G CA 0.056 45.133 45.100 -0.038 0.000 0.776 291 G HN 0.480 nan 8.290 nan 0.000 0.541 292 T N -0.031 114.526 114.554 0.004 0.000 2.823 292 T HA 0.386 4.741 4.350 0.008 0.000 0.279 292 T C 1.262 175.981 174.700 0.031 0.000 0.998 292 T CA -0.383 61.719 62.100 0.003 0.000 0.994 292 T CB 2.027 70.888 68.868 -0.011 0.000 0.960 292 T HN -0.044 nan 8.240 nan 0.000 0.448 293 T N 3.107 117.678 114.554 0.029 0.000 2.668 293 T HA -0.017 4.338 4.350 0.008 0.000 0.262 293 T C 1.119 175.842 174.700 0.038 0.000 1.045 293 T CA 0.956 63.083 62.100 0.045 0.000 1.152 293 T CB -0.117 68.772 68.868 0.036 0.000 0.864 293 T HN 0.437 nan 8.240 nan 0.000 0.419 294 N N 1.301 120.006 118.700 0.008 0.000 2.381 294 N HA 0.340 5.085 4.740 0.008 0.000 0.254 294 N C -0.650 174.854 175.510 -0.010 0.000 1.264 294 N CA -0.641 52.401 53.050 -0.014 0.000 0.942 294 N CB 0.216 38.670 38.487 -0.054 0.000 1.190 294 N HN 0.121 nan 8.380 nan 0.000 0.495 295 L N 0.857 122.064 121.223 -0.026 0.000 2.260 295 L HA 0.344 4.689 4.340 0.008 0.000 0.289 295 L C -0.305 176.546 176.870 -0.032 0.000 1.057 295 L CA -0.056 54.776 54.840 -0.014 0.000 0.811 295 L CB 0.014 42.064 42.059 -0.015 0.000 1.184 295 L HN 0.353 nan 8.230 nan 0.000 0.429 296 R N 5.800 126.283 120.500 -0.028 0.000 2.460 296 R HA 0.744 5.089 4.340 0.008 0.000 0.303 296 R C -1.239 175.056 176.300 -0.008 0.000 0.968 296 R CA -0.779 55.297 56.100 -0.041 0.000 0.889 296 R CB 1.545 31.803 30.300 -0.071 0.000 1.123 296 R HN 0.617 nan 8.270 nan 0.000 0.455 297 L N 3.050 124.294 121.223 0.034 0.000 2.370 297 L HA 0.519 4.864 4.340 0.008 0.000 0.266 297 L C -2.369 174.554 176.870 0.087 0.000 1.002 297 L CA -2.778 52.115 54.840 0.089 0.000 0.818 297 L CB 2.280 44.447 42.059 0.179 0.000 1.325 297 L HN 0.273 nan 8.230 nan 0.000 0.418 298 P HA -0.030 nan 4.420 nan 0.000 0.265 298 P C 0.288 177.673 177.300 0.141 0.000 1.187 298 P CA -0.002 63.149 63.100 0.085 0.000 0.766 298 P CB 0.662 32.439 31.700 0.129 0.000 0.820 299 K N 3.464 123.932 120.400 0.113 0.000 2.049 299 K HA -0.298 4.027 4.320 0.008 0.000 0.219 299 K C 1.466 178.179 176.600 0.188 0.000 1.056 299 K CA 2.174 58.548 56.287 0.145 0.000 0.946 299 K CB -0.181 32.380 32.500 0.101 0.000 0.723 299 K HN 0.305 nan 8.250 nan 0.000 0.453 300 K N -0.107 120.376 120.400 0.138 0.000 2.097 300 K HA -0.113 4.212 4.320 0.008 0.000 0.206 300 K C 2.036 178.702 176.600 0.110 0.000 1.049 300 K CA 1.529 57.876 56.287 0.099 0.000 0.933 300 K CB -0.006 32.524 32.500 0.050 0.000 0.717 300 K HN 0.047 nan 8.250 nan 0.000 0.442 301 V N 0.899 120.904 119.914 0.151 0.000 2.453 301 V HA -0.207 3.918 4.120 0.008 0.000 0.247 301 V C 1.925 178.110 176.094 0.151 0.000 1.048 301 V CA 1.441 63.845 62.300 0.173 0.000 1.049 301 V CB -0.511 31.456 31.823 0.240 0.000 0.672 301 V HN 0.213 nan 8.190 nan 0.000 0.457 302 F N 1.547 121.530 119.950 0.055 0.000 2.102 302 F HA -0.178 4.355 4.527 0.009 0.000 0.298 302 F C 2.370 178.196 175.800 0.044 0.000 1.105 302 F CA 2.079 60.109 58.000 0.050 0.000 1.239 302 F CB -0.264 38.768 39.000 0.052 0.000 0.991 302 F HN 0.205 nan 8.300 nan 0.000 0.474 303 E N 0.212 120.435 120.200 0.039 0.000 2.085 303 E HA -0.217 4.138 4.350 0.008 0.000 0.194 303 E C 2.360 178.872 176.600 -0.146 0.000 0.994 303 E CA 1.119 57.474 56.400 -0.075 0.000 0.801 303 E CB -0.450 29.281 29.700 0.052 0.000 0.743 303 E HN 0.520 nan 8.360 nan 0.000 0.453 304 A N 1.385 124.160 122.820 -0.074 0.000 1.897 304 A HA -0.025 4.300 4.320 0.008 0.000 0.215 304 A C 2.374 179.888 177.584 -0.116 0.000 1.181 304 A CA 1.471 53.466 52.037 -0.070 0.000 0.620 304 A CB -0.535 18.463 19.000 -0.004 0.000 0.821 304 A HN 0.282 nan 8.150 nan 0.000 0.443 305 A N -0.646 122.095 122.820 -0.131 0.000 1.877 305 A HA -0.033 4.292 4.320 0.008 0.000 0.216 305 A C 2.329 179.774 177.584 -0.231 0.000 1.186 305 A CA 1.785 53.733 52.037 -0.147 0.000 0.620 305 A CB -1.155 17.777 19.000 -0.113 0.000 0.822 305 A HN 0.826 nan 8.150 nan 0.000 0.443 306 V N 0.183 119.850 119.914 -0.412 0.000 2.407 306 V HA -0.241 3.884 4.120 0.008 0.000 0.248 306 V C 2.401 178.194 176.094 -0.503 0.000 1.055 306 V CA 2.800 64.791 62.300 -0.514 0.000 1.049 306 V CB -0.536 30.848 31.823 -0.732 0.000 0.662 306 V HN 0.687 nan 8.190 nan 0.000 0.455 307 K N -0.518 119.666 120.400 -0.358 0.000 2.057 307 K HA -0.170 4.155 4.320 0.008 0.000 0.207 307 K C 2.409 178.873 176.600 -0.226 0.000 1.049 307 K CA 1.806 57.924 56.287 -0.283 0.000 0.931 307 K CB -0.337 32.053 32.500 -0.183 0.000 0.714 307 K HN 0.521 nan 8.250 nan 0.000 0.440 308 S N 0.416 116.012 115.700 -0.174 0.000 2.387 308 S HA -0.035 4.440 4.470 0.008 0.000 0.226 308 S C 1.874 176.420 174.600 -0.091 0.000 1.026 308 S CA 0.845 58.980 58.200 -0.108 0.000 0.972 308 S CB -0.177 62.980 63.200 -0.071 0.000 0.814 308 S HN 0.336 nan 8.310 nan 0.000 0.477 309 I N 1.014 121.513 120.570 -0.118 0.000 2.315 309 I HA -0.139 4.036 4.170 0.008 0.000 0.248 309 I C 2.547 178.627 176.117 -0.061 0.000 1.117 309 I CA 1.062 62.356 61.300 -0.010 0.000 1.404 309 I CB -0.233 37.814 38.000 0.079 0.000 1.071 309 I HN 0.245 nan 8.210 nan 0.000 0.419 310 K N 0.947 121.134 120.400 -0.356 0.000 2.026 310 K HA -0.146 4.179 4.320 0.008 0.000 0.208 310 K C 2.302 178.847 176.600 -0.090 0.000 1.048 310 K CA 1.557 57.640 56.287 -0.339 0.000 0.929 310 K CB -0.257 31.904 32.500 -0.565 0.000 0.713 310 K HN 0.298 nan 8.250 nan 0.000 0.439 311 A N 1.366 124.124 122.820 -0.104 0.000 1.902 311 A HA -0.124 4.201 4.320 0.008 0.000 0.217 311 A C 2.330 179.906 177.584 -0.015 0.000 1.181 311 A CA 1.883 53.889 52.037 -0.052 0.000 0.623 311 A CB -0.648 18.317 19.000 -0.058 0.000 0.818 311 A HN 0.352 nan 8.150 nan 0.000 0.443 312 A N 0.038 122.860 122.820 0.003 0.000 1.969 312 A HA -0.004 4.321 4.320 0.008 0.000 0.218 312 A C 2.154 179.750 177.584 0.020 0.000 1.169 312 A CA 1.940 53.994 52.037 0.029 0.000 0.635 312 A CB -0.624 18.418 19.000 0.070 0.000 0.810 312 A HN 1.034 nan 8.150 nan 0.000 0.445 313 S N -0.161 115.553 115.700 0.024 0.000 2.582 313 S HA 0.099 4.574 4.470 0.008 0.000 0.234 313 S C 1.335 175.958 174.600 0.039 0.000 0.961 313 S CA 0.592 58.766 58.200 -0.045 0.000 0.953 313 S CB -0.414 62.672 63.200 -0.191 0.000 0.800 313 S HN 0.763 nan 8.310 nan 0.000 0.471 314 S N 1.893 117.612 115.700 0.030 0.000 2.493 314 S HA -0.170 4.305 4.470 0.008 0.000 0.243 314 S C 1.823 176.416 174.600 -0.012 0.000 0.991 314 S CA 1.378 59.591 58.200 0.023 0.000 0.957 314 S CB -1.502 61.698 63.200 0.001 0.000 0.756 314 S HN 0.779 nan 8.310 nan 0.000 0.521 315 T N -1.922 112.615 114.554 -0.028 0.000 3.113 315 T HA 0.150 4.505 4.350 0.008 0.000 0.263 315 T C 0.342 174.996 174.700 -0.077 0.000 1.143 315 T CA 0.668 62.742 62.100 -0.044 0.000 1.090 315 T CB -0.307 68.538 68.868 -0.039 0.000 0.922 315 T HN 0.462 nan 8.240 nan 0.000 0.521 316 E N 0.661 120.794 120.200 -0.112 0.000 2.256 316 E HA 0.568 4.923 4.350 0.008 0.000 0.268 316 E C -1.227 175.104 176.600 -0.448 0.000 0.877 316 E CA -0.857 55.366 56.400 -0.294 0.000 0.757 316 E CB 1.718 31.236 29.700 -0.303 0.000 1.183 316 E HN 0.067 nan 8.360 nan 0.000 0.418 317 K N 3.698 123.808 120.400 -0.483 0.000 2.211 317 K HA 0.457 4.782 4.320 0.008 0.000 0.275 317 K C -1.623 174.659 176.600 -0.530 0.000 1.024 317 K CA -0.239 55.860 56.287 -0.313 0.000 0.887 317 K CB 0.247 32.663 32.500 -0.139 0.000 1.084 317 K HN 0.377 nan 8.250 nan 0.000 0.463 318 F N 5.422 125.448 119.950 0.126 0.000 2.480 318 F HA 0.468 5.000 4.527 0.008 0.000 0.329 318 F C -1.636 174.235 175.800 0.119 0.000 1.091 318 F CA -2.169 55.813 58.000 -0.031 0.000 0.972 318 F CB 1.404 40.196 39.000 -0.346 0.000 1.150 318 F HN 0.505 nan 8.300 nan 0.000 0.467 319 P HA 0.026 nan 4.420 nan 0.000 0.269 319 P C -0.108 177.379 177.300 0.312 0.000 1.215 319 P CA -0.084 63.139 63.100 0.206 0.000 0.780 319 P CB 1.097 32.869 31.700 0.119 0.000 0.898 320 D N 2.112 122.690 120.400 0.296 0.000 2.158 320 D HA -0.132 4.513 4.640 0.008 0.000 0.197 320 D C 2.187 178.658 176.300 0.285 0.000 0.995 320 D CA 1.899 56.102 54.000 0.337 0.000 0.846 320 D CB -0.876 40.060 40.800 0.227 0.000 0.941 320 D HN 0.633 nan 8.370 nan 0.000 0.456 321 G N 0.133 109.057 108.800 0.208 0.000 2.450 321 G HA2 -0.284 3.681 3.960 0.008 0.000 0.220 321 G HA3 -0.284 3.681 3.960 0.008 0.000 0.220 321 G C 1.429 176.433 174.900 0.173 0.000 1.130 321 G CA 0.399 45.600 45.100 0.169 0.000 0.760 321 G HN 0.264 nan 8.290 nan 0.000 0.557 322 F N 0.348 120.293 119.950 -0.008 0.000 2.084 322 F HA 0.030 4.562 4.527 0.008 0.000 0.296 322 F C 2.283 178.003 175.800 -0.134 0.000 1.111 322 F CA 1.067 58.972 58.000 -0.157 0.000 1.224 322 F CB -0.440 38.318 39.000 -0.404 0.000 0.991 322 F HN 0.219 nan 8.300 nan 0.000 0.471 323 W N 0.526 121.778 121.300 -0.080 0.000 2.468 323 W HA -0.053 4.612 4.660 0.008 0.000 0.262 323 W C 1.848 178.454 176.519 0.144 0.000 1.241 323 W CA 0.369 57.579 57.345 -0.225 0.000 1.232 323 W CB -0.431 28.979 29.460 -0.083 0.000 1.124 323 W HN 0.019 nan 8.180 nan 0.000 0.597 324 L N 0.339 121.750 121.223 0.314 0.000 2.599 324 L HA 0.216 4.561 4.340 0.008 0.000 0.230 324 L C 1.914 178.896 176.870 0.187 0.000 1.141 324 L CA 0.659 55.662 54.840 0.271 0.000 0.877 324 L CB -0.889 41.286 42.059 0.193 0.000 1.009 324 L HN 0.243 nan 8.230 nan 0.000 0.447 325 G N 0.305 109.200 108.800 0.159 0.000 2.168 325 G HA2 -0.307 3.658 3.960 0.008 0.000 0.257 325 G HA3 -0.307 3.658 3.960 0.008 0.000 0.257 325 G C 0.732 175.672 174.900 0.067 0.000 0.997 325 G CA 0.764 45.920 45.100 0.093 0.000 0.708 325 G HN 0.504 nan 8.290 nan 0.000 0.520 326 E N -0.520 119.728 120.200 0.080 0.000 2.162 326 E HA 0.068 4.423 4.350 0.008 0.000 0.193 326 E C 1.421 178.071 176.600 0.083 0.000 0.953 326 E CA 0.936 57.382 56.400 0.076 0.000 0.849 326 E CB 0.083 29.831 29.700 0.080 0.000 0.810 326 E HN 0.850 nan 8.360 nan 0.000 0.470 327 Q N 1.264 121.128 119.800 0.108 0.000 2.345 327 Q HA 0.461 4.806 4.340 0.008 0.000 0.268 327 Q C -0.533 175.570 176.000 0.171 0.000 1.054 327 Q CA -1.108 54.764 55.803 0.115 0.000 0.835 327 Q CB 1.570 30.368 28.738 0.101 0.000 1.339 327 Q HN -0.043 nan 8.270 nan 0.000 0.447 328 L N 0.159 121.456 121.223 0.125 0.000 2.456 328 L HA 0.740 5.085 4.340 0.008 0.000 0.257 328 L C -0.201 176.701 176.870 0.054 0.000 1.162 328 L CA -0.740 54.183 54.840 0.137 0.000 0.808 328 L CB 0.767 42.868 42.059 0.070 0.000 1.136 328 L HN 0.555 nan 8.230 nan 0.000 0.466 329 V N -2.238 117.665 119.914 -0.019 0.000 2.735 329 V HA 0.837 4.962 4.120 0.008 0.000 0.310 329 V C -0.379 175.510 176.094 -0.342 0.000 1.061 329 V CA -0.583 61.530 62.300 -0.313 0.000 0.913 329 V CB 1.001 32.428 31.823 -0.659 0.000 1.005 329 V HN 1.073 nan 8.190 nan 0.000 0.428 330 c N 3.289 121.601 118.600 -0.481 0.000 2.779 330 c HA 0.824 5.399 4.570 0.008 0.000 0.314 330 c C -0.829 172.984 174.090 -0.462 0.000 1.231 330 c CA -0.414 55.734 56.329 -0.301 0.000 1.652 330 c CB 1.774 44.196 42.510 -0.146 0.000 2.198 330 c HN 0.990 nan 8.230 nan 0.000 0.483 331 W N 0.810 122.129 121.300 0.032 0.000 3.033 331 W HA 0.415 5.080 4.660 0.008 0.000 0.336 331 W C -0.288 176.237 176.519 0.010 0.000 1.173 331 W CA -0.409 56.946 57.345 0.017 0.000 1.185 331 W CB 1.281 30.750 29.460 0.015 0.000 1.425 331 W HN 0.744 nan 8.180 nan 0.000 0.536 332 Q N 1.702 121.645 119.800 0.239 0.000 2.349 332 Q HA 0.307 4.652 4.340 0.008 0.000 0.287 332 Q C 0.419 176.500 176.000 0.136 0.000 1.044 332 Q CA 0.157 56.041 55.803 0.135 0.000 0.918 332 Q CB 0.933 29.731 28.738 0.100 0.000 1.242 332 Q HN 0.460 nan 8.270 nan 0.000 0.405 333 A N 3.244 126.118 122.820 0.091 0.000 2.592 333 A HA 0.221 4.545 4.320 0.008 0.000 0.250 333 A C 1.280 178.911 177.584 0.079 0.000 1.017 333 A CA 0.934 53.017 52.037 0.077 0.000 0.794 333 A CB -1.135 17.890 19.000 0.042 0.000 0.917 333 A HN 1.504 nan 8.150 nan 0.000 0.515 334 G N 1.831 110.690 108.800 0.098 0.000 2.184 334 G HA2 -0.283 3.682 3.960 0.008 0.000 0.264 334 G HA3 -0.283 3.682 3.960 0.008 0.000 0.264 334 G C 0.913 175.855 174.900 0.070 0.000 0.975 334 G CA 1.365 46.522 45.100 0.094 0.000 0.642 334 G HN 2.237 nan 8.290 nan 0.000 0.536 335 T N -1.455 113.130 114.554 0.051 0.000 3.145 335 T HA 0.398 4.752 4.350 0.008 0.000 0.255 335 T C 0.918 175.470 174.700 -0.246 0.000 1.039 335 T CA 0.901 62.988 62.100 -0.022 0.000 0.928 335 T CB 0.157 69.050 68.868 0.042 0.000 1.029 335 T HN 0.381 nan 8.240 nan 0.000 0.554 336 T N 6.012 120.352 114.554 -0.357 0.000 2.822 336 T HA 0.131 4.486 4.350 0.008 0.000 0.288 336 T C -2.064 171.975 174.700 -1.101 0.000 0.991 336 T CA -0.514 60.961 62.100 -1.043 0.000 1.176 336 T CB 0.613 68.769 68.868 -1.186 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.107 nan 4.420 nan 0.000 0.220 337 P C 0.298 177.419 177.300 -0.298 0.000 1.806 337 P CA -0.374 62.400 63.100 -0.543 0.000 0.976 337 P CB -0.297 31.161 31.700 -0.403 0.000 1.952 338 W N 2.292 123.520 121.300 -0.120 0.000 2.305 338 W HA -0.303 4.362 4.660 0.008 0.000 0.308 338 W C 2.180 178.758 176.519 0.099 0.000 1.226 338 W CA 1.656 58.992 57.345 -0.017 0.000 1.253 338 W CB -1.565 27.870 29.460 -0.042 0.000 1.146 338 W HN 0.298 nan 8.180 nan 0.000 0.507 339 N N 1.661 120.525 118.700 0.273 0.000 2.348 339 N HA -0.214 4.531 4.740 0.008 0.000 0.185 339 N C 1.419 177.000 175.510 0.118 0.000 1.019 339 N CA 2.087 55.240 53.050 0.172 0.000 0.880 339 N CB -1.041 37.491 38.487 0.074 0.000 0.965 339 N HN 0.449 nan 8.380 nan 0.000 0.437 340 I N -4.306 116.310 120.570 0.076 0.000 3.251 340 I HA 0.237 4.412 4.170 0.008 0.000 0.277 340 I C -0.405 175.681 176.117 -0.052 0.000 1.268 340 I CA -0.149 61.135 61.300 -0.027 0.000 1.449 340 I CB -0.222 37.703 38.000 -0.125 0.000 1.083 340 I HN -0.156 nan 8.210 nan 0.000 0.464 341 F N 3.859 123.910 119.950 0.168 0.000 2.385 341 F HA 0.529 5.061 4.527 0.008 0.000 0.336 341 F C -1.961 173.999 175.800 0.267 0.000 1.100 341 F CA -2.554 55.604 58.000 0.262 0.000 1.116 341 F CB 0.610 39.773 39.000 0.272 0.000 1.166 341 F HN -0.115 nan 8.300 nan 0.000 0.511 342 P HA 0.241 nan 4.420 nan 0.000 0.278 342 P C -0.866 176.679 177.300 0.409 0.000 1.258 342 P CA -0.305 63.002 63.100 0.345 0.000 0.811 342 P CB 1.692 33.540 31.700 0.247 0.000 1.063 343 V N -0.528 119.550 119.914 0.273 0.000 2.904 343 V HA 0.520 4.645 4.120 0.008 0.000 0.305 343 V C 0.132 176.352 176.094 0.209 0.000 1.067 343 V CA -0.623 61.832 62.300 0.259 0.000 1.044 343 V CB 0.470 32.389 31.823 0.160 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.175 122.859 120.570 0.190 0.000 2.466 344 I HA 0.465 4.640 4.170 0.008 0.000 0.289 344 I C -0.202 175.936 176.117 0.036 0.000 1.026 344 I CA -0.162 61.188 61.300 0.084 0.000 1.078 344 I CB 2.055 40.079 38.000 0.041 0.000 1.249 344 I HN 0.693 nan 8.210 nan 0.000 0.429 345 S N 7.025 122.714 115.700 -0.018 0.000 2.454 345 S HA 0.644 5.119 4.470 0.008 0.000 0.306 345 S C -0.475 174.048 174.600 -0.129 0.000 1.100 345 S CA -0.614 57.530 58.200 -0.094 0.000 1.087 345 S CB 1.371 64.507 63.200 -0.108 0.000 1.019 345 S HN 0.352 nan 8.310 nan 0.000 0.480 346 L N 3.656 124.737 121.223 -0.237 0.000 2.305 346 L HA 0.493 4.838 4.340 0.008 0.000 0.284 346 L C -1.310 175.337 176.870 -0.372 0.000 1.013 346 L CA -0.794 53.889 54.840 -0.263 0.000 0.819 346 L CB 0.771 42.649 42.059 -0.302 0.000 1.227 346 L HN 0.605 nan 8.230 nan 0.000 0.417 347 Y N 3.877 123.927 120.300 -0.417 0.000 2.313 347 Y HA 0.507 5.062 4.550 0.008 0.000 0.332 347 Y C 0.129 175.737 175.900 -0.486 0.000 1.071 347 Y CA -0.270 57.552 58.100 -0.463 0.000 1.169 347 Y CB 1.169 39.403 38.460 -0.376 0.000 1.192 347 Y HN 0.364 nan 8.280 nan 0.000 0.487 348 L N 4.045 124.893 121.223 -0.625 0.000 2.333 348 L HA 0.496 4.841 4.340 0.008 0.000 0.269 348 L C -0.009 176.629 176.870 -0.388 0.000 1.010 348 L CA -1.147 53.349 54.840 -0.573 0.000 0.818 348 L CB 1.829 43.370 42.059 -0.863 0.000 1.306 348 L HN 0.603 nan 8.230 nan 0.000 0.430 349 M N 1.352 120.882 119.600 -0.116 0.000 2.251 349 M HA 0.223 4.707 4.480 0.008 0.000 0.343 349 M C 0.414 176.820 176.300 0.177 0.000 1.245 349 M CA 0.347 55.672 55.300 0.042 0.000 1.061 349 M CB 0.679 33.325 32.600 0.076 0.000 1.723 349 M HN 0.712 nan 8.290 nan 0.000 0.449 350 G N 3.261 112.224 108.800 0.272 0.000 2.537 350 G HA2 0.246 4.211 3.960 0.008 0.000 0.297 350 G HA3 0.246 4.211 3.960 0.008 0.000 0.297 350 G C -0.061 175.015 174.900 0.292 0.000 1.310 350 G CA -0.444 44.917 45.100 0.436 0.000 1.027 350 G HN 0.906 nan 8.290 nan 0.000 0.505 351 E N -1.585 118.775 120.200 0.266 0.000 2.385 351 E HA 0.060 4.415 4.350 0.008 0.000 0.194 351 E C 0.369 177.044 176.600 0.123 0.000 1.013 351 E CA -0.004 56.495 56.400 0.163 0.000 0.866 351 E CB 0.505 30.271 29.700 0.110 0.000 0.832 351 E HN 0.084 nan 8.360 nan 0.000 0.500 352 V N 2.048 122.049 119.914 0.145 0.000 2.509 352 V HA 0.063 4.187 4.120 0.008 0.000 0.284 352 V C 0.408 176.569 176.094 0.112 0.000 1.047 352 V CA -0.514 61.853 62.300 0.112 0.000 0.952 352 V CB 1.609 33.501 31.823 0.116 0.000 0.988 352 V HN 0.080 nan 8.190 nan 0.000 0.469 353 T N 5.402 120.006 114.554 0.083 0.000 2.933 353 T HA -0.020 4.335 4.350 0.008 0.000 0.306 353 T C 0.964 175.714 174.700 0.083 0.000 1.045 353 T CA 0.412 62.557 62.100 0.074 0.000 1.143 353 T CB -0.288 68.612 68.868 0.055 0.000 1.003 353 T HN 0.853 nan 8.240 nan 0.000 0.540 354 N N 1.009 119.757 118.700 0.081 0.000 2.714 354 N HA -0.176 4.569 4.740 0.008 0.000 0.250 354 N C -0.148 175.429 175.510 0.110 0.000 1.117 354 N CA 0.925 54.025 53.050 0.082 0.000 0.719 354 N CB -0.672 37.854 38.487 0.066 0.000 1.081 354 N HN 0.791 nan 8.380 nan 0.000 0.557 355 Q N 0.280 120.164 119.800 0.140 0.000 2.353 355 Q HA 0.576 4.921 4.340 0.008 0.000 0.268 355 Q C -0.576 175.563 176.000 0.232 0.000 1.045 355 Q CA -0.510 55.406 55.803 0.188 0.000 0.811 355 Q CB 1.630 30.492 28.738 0.207 0.000 1.305 355 Q HN 0.322 nan 8.270 nan 0.000 0.447 356 S N 1.959 117.820 115.700 0.268 0.000 2.697 356 S HA 0.872 5.347 4.470 0.008 0.000 0.289 356 S C -0.963 173.842 174.600 0.342 0.000 1.149 356 S CA -0.709 57.648 58.200 0.261 0.000 0.850 356 S CB 1.276 64.585 63.200 0.181 0.000 1.151 356 S HN 0.577 nan 8.310 nan 0.000 0.491 357 F N -1.296 118.687 119.950 0.054 0.000 2.664 357 F HA 0.884 5.415 4.527 0.008 0.000 0.317 357 F C -0.780 174.825 175.800 -0.325 0.000 1.108 357 F CA -1.296 56.586 58.000 -0.197 0.000 0.957 357 F CB 1.340 39.980 39.000 -0.600 0.000 1.365 357 F HN 0.960 nan 8.300 nan 0.000 0.475 358 R N 1.944 122.219 120.500 -0.374 0.000 2.807 358 R HA 0.855 5.199 4.340 0.008 0.000 0.276 358 R C -1.536 174.510 176.300 -0.424 0.000 0.979 358 R CA -0.957 54.684 56.100 -0.765 0.000 0.928 358 R CB 2.524 31.982 30.300 -1.403 0.000 1.191 358 R HN 0.995 nan 8.270 nan 0.000 0.471 359 I N -0.878 119.396 120.570 -0.492 0.000 2.474 359 I HA 0.545 4.720 4.170 0.008 0.000 0.294 359 I C -1.112 174.904 176.117 -0.168 0.000 1.005 359 I CA -0.716 60.352 61.300 -0.386 0.000 1.113 359 I CB 2.612 40.076 38.000 -0.892 0.000 1.289 359 I HN 0.524 nan 8.210 nan 0.000 0.436 360 T N 7.422 122.029 114.554 0.090 0.000 2.812 360 T HA 0.615 4.970 4.350 0.008 0.000 0.282 360 T C -0.129 174.701 174.700 0.216 0.000 0.990 360 T CA -0.441 61.722 62.100 0.105 0.000 0.960 360 T CB 1.369 70.258 68.868 0.035 0.000 0.948 360 T HN 0.644 nan 8.240 nan 0.000 0.438 361 I N 0.953 121.641 120.570 0.196 0.000 2.750 361 I HA 0.736 4.911 4.170 0.008 0.000 0.308 361 I C -0.856 175.355 176.117 0.157 0.000 1.016 361 I CA -1.332 60.060 61.300 0.152 0.000 1.098 361 I CB 1.232 39.361 38.000 0.215 0.000 1.279 361 I HN 0.411 nan 8.210 nan 0.000 0.454 362 L N 2.795 124.059 121.223 0.068 0.000 2.331 362 L HA 0.536 4.881 4.340 0.008 0.000 0.268 362 L C -1.571 175.177 176.870 -0.203 0.000 1.015 362 L CA -1.744 53.107 54.840 0.019 0.000 0.807 362 L CB 1.294 43.322 42.059 -0.050 0.000 1.293 362 L HN 0.426 nan 8.230 nan 0.000 0.451 363 P HA -0.136 nan 4.420 nan 0.000 0.222 363 P C 0.804 177.791 177.300 -0.522 0.000 1.147 363 P CA 1.003 63.501 63.100 -1.003 0.000 0.790 363 P CB 0.297 31.768 31.700 -0.382 0.000 0.780 364 Q N -0.372 119.139 119.800 -0.482 0.000 2.364 364 Q HA -0.150 4.195 4.340 0.008 0.000 0.209 364 Q C 2.100 177.955 176.000 -0.241 0.000 0.977 364 Q CA 1.500 56.958 55.803 -0.575 0.000 0.885 364 Q CB -0.535 27.791 28.738 -0.687 0.000 0.941 364 Q HN 0.312 nan 8.270 nan 0.000 0.464 365 Q N -1.810 117.877 119.800 -0.187 0.000 2.287 365 Q HA 0.006 4.351 4.340 0.008 0.000 0.201 365 Q C 1.324 177.341 176.000 0.029 0.000 0.946 365 Q CA 0.928 56.703 55.803 -0.047 0.000 0.868 365 Q CB -0.133 28.609 28.738 0.006 0.000 0.967 365 Q HN 0.673 nan 8.270 nan 0.000 0.516 366 Y N -1.148 119.168 120.300 0.027 0.000 2.529 366 Y HA 0.370 4.925 4.550 0.008 0.000 0.290 366 Y C -0.168 175.731 175.900 -0.001 0.000 1.177 366 Y CA -0.196 57.899 58.100 -0.009 0.000 1.305 366 Y CB -0.151 38.296 38.460 -0.022 0.000 1.047 366 Y HN -0.157 nan 8.280 nan 0.000 0.522 367 L N 3.039 124.255 121.223 -0.012 0.000 2.276 367 L HA 0.435 4.780 4.340 0.008 0.000 0.286 367 L C -0.009 177.002 176.870 0.236 0.000 1.024 367 L CA -0.674 54.224 54.840 0.096 0.000 0.826 367 L CB 1.415 43.378 42.059 -0.160 0.000 1.211 367 L HN 0.097 nan 8.230 nan 0.000 0.422 368 R N 5.197 125.856 120.500 0.264 0.000 2.221 368 R HA 0.353 4.698 4.340 0.008 0.000 0.327 368 R C -2.439 174.042 176.300 0.302 0.000 1.033 368 R CA -1.536 54.710 56.100 0.242 0.000 0.887 368 R CB 1.086 31.470 30.300 0.140 0.000 1.057 368 R HN 0.226 nan 8.270 nan 0.000 0.455 369 P HA -0.049 nan 4.420 nan 0.000 0.267 369 P C -1.143 176.163 177.300 0.009 0.000 1.205 369 P CA -0.069 63.074 63.100 0.071 0.000 0.765 369 P CB 0.893 32.646 31.700 0.090 0.000 0.828 370 V N 0.068 119.945 119.914 -0.063 0.000 3.007 370 V HA 0.622 4.747 4.120 0.008 0.000 0.311 370 V C -0.427 175.637 176.094 -0.051 0.000 1.120 370 V CA -1.397 60.888 62.300 -0.025 0.000 0.980 370 V CB 2.145 33.975 31.823 0.012 0.000 1.033 370 V HN 0.227 nan 8.190 nan 0.000 0.429 371 E N 1.948 122.134 120.200 -0.023 0.000 2.354 371 E HA 0.270 4.625 4.350 0.008 0.000 0.269 371 E C -0.348 176.238 176.600 -0.024 0.000 1.036 371 E CA 0.047 56.434 56.400 -0.022 0.000 0.876 371 E CB 1.013 30.709 29.700 -0.007 0.000 1.009 371 E HN 0.883 nan 8.360 nan 0.000 0.416 372 D N 2.532 122.915 120.400 -0.028 0.000 2.399 372 D HA -0.037 4.608 4.640 0.008 0.000 0.241 372 D C 0.752 177.042 176.300 -0.016 0.000 1.133 372 D CA -0.117 53.868 54.000 -0.026 0.000 0.890 372 D CB 1.177 41.961 40.800 -0.028 0.000 1.201 372 D HN 0.284 nan 8.370 nan 0.000 0.432 373 V N 2.813 122.719 119.914 -0.013 0.000 2.828 373 V HA -0.150 3.975 4.120 0.008 0.000 0.260 373 V C 1.731 177.820 176.094 -0.008 0.000 1.101 373 V CA 2.017 64.312 62.300 -0.008 0.000 1.123 373 V CB -0.761 31.059 31.823 -0.004 0.000 0.704 373 V HN 0.656 nan 8.190 nan 0.000 0.493 374 A N -0.608 122.205 122.820 -0.011 0.000 2.503 374 A HA 0.304 4.629 4.320 0.008 0.000 0.263 374 A C 1.416 178.994 177.584 -0.010 0.000 1.258 374 A CA 0.764 52.795 52.037 -0.010 0.000 0.936 374 A CB -0.333 18.660 19.000 -0.012 0.000 1.070 374 A HN 0.840 nan 8.150 nan 0.000 0.522 375 T N -1.230 113.317 114.554 -0.010 0.000 3.978 375 T HA -0.275 4.080 4.350 0.008 0.000 0.339 375 T C 0.682 175.376 174.700 -0.009 0.000 0.764 375 T CA 0.918 63.013 62.100 -0.009 0.000 1.874 375 T CB -3.015 65.849 68.868 -0.007 0.000 1.901 375 T HN 1.714 nan 8.240 nan 0.000 0.814 376 S N 0.280 115.974 115.700 -0.011 0.000 2.650 376 S HA 0.211 4.686 4.470 0.008 0.000 0.251 376 S C 1.078 175.674 174.600 -0.007 0.000 1.325 376 S CA -0.130 58.065 58.200 -0.009 0.000 0.967 376 S CB 0.449 63.644 63.200 -0.010 0.000 1.000 376 S HN 0.638 nan 8.310 nan 0.000 0.584 377 Q N 0.032 119.831 119.800 -0.003 0.000 2.320 377 Q HA 0.185 4.530 4.340 0.008 0.000 0.201 377 Q C -0.713 175.294 176.000 0.012 0.000 0.910 377 Q CA -0.158 55.645 55.803 0.000 0.000 0.946 377 Q CB -0.070 28.669 28.738 0.001 0.000 1.062 377 Q HN 0.575 nan 8.270 nan 0.000 0.503 378 D N 1.408 121.815 120.400 0.012 0.000 2.357 378 D HA 0.054 4.699 4.640 0.008 0.000 0.242 378 D C -0.499 175.815 176.300 0.024 0.000 1.153 378 D CA 0.322 54.341 54.000 0.031 0.000 0.918 378 D CB 0.669 41.476 40.800 0.012 0.000 1.181 378 D HN -0.087 nan 8.370 nan 0.000 0.435 379 D N 0.639 121.083 120.400 0.074 0.000 2.329 379 D HA 0.268 4.913 4.640 0.008 0.000 0.232 379 D C -0.491 175.779 176.300 -0.050 0.000 1.088 379 D CA -0.213 53.798 54.000 0.019 0.000 0.835 379 D CB 0.558 41.462 40.800 0.174 0.000 1.078 379 D HN 0.182 nan 8.370 nan 0.000 0.495 380 c N 2.605 121.008 118.600 -0.328 0.000 2.562 380 c HA 0.741 5.316 4.570 0.008 0.000 0.332 380 c C -0.656 173.063 174.090 -0.618 0.000 1.201 380 c CA -0.771 55.390 56.329 -0.278 0.000 1.803 380 c CB 0.414 42.851 42.510 -0.122 0.000 2.328 380 c HN 0.559 nan 8.230 nan 0.000 0.500 381 Y N -0.660 119.722 120.300 0.136 0.000 2.670 381 Y HA 0.589 5.144 4.550 0.008 0.000 0.334 381 Y C -0.242 175.781 175.900 0.204 0.000 1.185 381 Y CA -1.079 57.125 58.100 0.173 0.000 1.053 381 Y CB 1.148 39.735 38.460 0.211 0.000 1.298 381 Y HN 0.448 nan 8.280 nan 0.000 0.459 382 K N 0.745 121.366 120.400 0.368 0.000 2.316 382 K HA 0.425 4.750 4.320 0.008 0.000 0.251 382 K C -1.638 175.098 176.600 0.226 0.000 0.934 382 K CA -0.945 55.506 56.287 0.272 0.000 0.802 382 K CB 2.066 34.657 32.500 0.151 0.000 1.171 382 K HN 0.525 nan 8.250 nan 0.000 0.426 383 F N 2.246 122.057 119.950 -0.232 0.000 2.494 383 F HA 0.145 4.677 4.527 0.009 0.000 0.369 383 F C 0.464 176.221 175.800 -0.072 0.000 1.098 383 F CA -0.516 57.278 58.000 -0.344 0.000 1.154 383 F CB 0.390 38.803 39.000 -0.979 0.000 1.103 383 F HN 0.612 nan 8.300 nan 0.000 0.549 384 A N 8.076 130.747 122.820 -0.248 0.000 2.734 384 A HA 0.408 4.733 4.320 0.008 0.000 0.279 384 A C 0.063 177.449 177.584 -0.329 0.000 1.386 384 A CA -0.192 51.727 52.037 -0.197 0.000 0.987 384 A CB -1.161 17.823 19.000 -0.027 0.000 1.041 384 A HN 0.625 nan 8.150 nan 0.000 0.569 385 I N 0.875 121.037 120.570 -0.681 0.000 2.498 385 I HA 0.415 4.590 4.170 0.008 0.000 0.290 385 I C -0.163 175.889 176.117 -0.108 0.000 1.032 385 I CA -0.380 60.657 61.300 -0.439 0.000 1.073 385 I CB 2.414 40.033 38.000 -0.635 0.000 1.251 385 I HN 0.305 nan 8.210 nan 0.000 0.426 386 S N 4.141 119.798 115.700 -0.073 0.000 2.638 386 S HA 0.535 5.010 4.470 0.008 0.000 0.274 386 S C -0.968 173.254 174.600 -0.630 0.000 1.157 386 S CA -1.033 56.948 58.200 -0.365 0.000 0.826 386 S CB 1.857 64.914 63.200 -0.237 0.000 1.139 386 S HN 0.643 nan 8.310 nan 0.000 0.474 387 Q N 0.375 119.529 119.800 -1.076 0.000 2.312 387 Q HA 0.731 5.076 4.340 0.008 0.000 0.236 387 Q C -0.350 175.486 176.000 -0.274 0.000 0.965 387 Q CA -0.623 54.803 55.803 -0.629 0.000 0.894 387 Q CB 1.090 29.484 28.738 -0.574 0.000 1.225 387 Q HN 0.650 nan 8.270 nan 0.000 0.478 388 S N -0.208 115.405 115.700 -0.145 0.000 2.595 388 S HA 0.421 4.896 4.470 0.008 0.000 0.281 388 S C -0.314 174.234 174.600 -0.086 0.000 1.117 388 S CA -0.191 57.944 58.200 -0.108 0.000 0.873 388 S CB 1.765 64.907 63.200 -0.098 0.000 1.108 388 S HN 0.771 nan 8.310 nan 0.000 0.477 389 S N 0.499 116.143 115.700 -0.092 0.000 2.629 389 S HA 0.162 4.637 4.470 0.008 0.000 0.236 389 S C 0.655 175.161 174.600 -0.157 0.000 1.010 389 S CA 0.425 58.566 58.200 -0.098 0.000 0.981 389 S CB -0.106 63.059 63.200 -0.058 0.000 0.919 389 S HN 0.945 nan 8.310 nan 0.000 0.514 390 T N -1.657 112.801 114.554 -0.159 0.000 3.339 390 T HA 0.630 4.985 4.350 0.008 0.000 0.292 390 T C 0.833 175.403 174.700 -0.217 0.000 1.012 390 T CA 0.059 62.049 62.100 -0.185 0.000 0.937 390 T CB 0.030 68.815 68.868 -0.138 0.000 1.164 390 T HN 1.291 nan 8.240 nan 0.000 0.509 391 G N 1.074 109.742 108.800 -0.220 0.000 2.631 391 G HA2 -0.039 3.926 3.960 0.008 0.000 0.504 391 G HA3 -0.039 3.926 3.960 0.008 0.000 0.504 391 G C -0.461 174.378 174.900 -0.102 0.000 1.306 391 G CA -0.654 44.344 45.100 -0.169 0.000 0.897 391 G HN 0.487 nan 8.290 nan 0.000 0.520 392 T N 0.063 114.584 114.554 -0.056 0.000 2.884 392 T HA 0.496 4.851 4.350 0.008 0.000 0.298 392 T C 0.306 174.973 174.700 -0.056 0.000 0.998 392 T CA 0.181 62.263 62.100 -0.030 0.000 1.124 392 T CB 1.302 70.172 68.868 0.005 0.000 0.931 392 T HN 1.150 nan 8.240 nan 0.000 0.531 393 V N 5.169 125.056 119.914 -0.045 0.000 2.409 393 V HA 0.304 4.429 4.120 0.008 0.000 0.290 393 V C -0.021 176.072 176.094 -0.002 0.000 1.017 393 V CA -0.682 61.593 62.300 -0.041 0.000 0.841 393 V CB 1.396 33.182 31.823 -0.061 0.000 1.003 393 V HN 0.903 nan 8.190 nan 0.000 0.426 394 M N 4.586 124.204 119.600 0.029 0.000 2.725 394 M HA 0.356 4.841 4.480 0.008 0.000 0.322 394 M C 1.007 177.359 176.300 0.087 0.000 1.393 394 M CA 0.144 55.482 55.300 0.063 0.000 1.452 394 M CB 0.432 33.087 32.600 0.091 0.000 1.242 394 M HN 0.781 nan 8.290 nan 0.000 0.487 395 G N 1.011 109.851 108.800 0.067 0.000 2.508 395 G HA2 0.457 4.422 3.960 0.008 0.000 0.278 395 G HA3 0.457 4.422 3.960 0.008 0.000 0.278 395 G C 0.908 175.869 174.900 0.101 0.000 1.389 395 G CA -0.016 45.127 45.100 0.072 0.000 1.050 395 G HN 0.718 nan 8.290 nan 0.000 0.522 396 A N -1.344 121.540 122.820 0.107 0.000 1.948 396 A HA -0.080 4.245 4.320 0.008 0.000 0.220 396 A C 2.584 180.246 177.584 0.130 0.000 1.177 396 A CA 2.252 54.372 52.037 0.138 0.000 0.636 396 A CB -0.824 18.303 19.000 0.210 0.000 0.815 396 A HN 0.579 nan 8.150 nan 0.000 0.449 397 V N 0.529 120.510 119.914 0.113 0.000 2.250 397 V HA -0.324 3.801 4.120 0.008 0.000 0.250 397 V C 2.432 178.596 176.094 0.117 0.000 1.060 397 V CA 2.181 64.544 62.300 0.104 0.000 1.030 397 V CB -0.695 31.178 31.823 0.083 0.000 0.643 397 V HN 0.568 nan 8.190 nan 0.000 0.445 398 I N -0.840 119.816 120.570 0.144 0.000 2.286 398 I HA -0.169 4.006 4.170 0.008 0.000 0.245 398 I C 2.422 178.718 176.117 0.299 0.000 1.104 398 I CA 1.660 63.092 61.300 0.221 0.000 1.397 398 I CB -1.068 37.057 38.000 0.208 0.000 1.072 398 I HN 0.315 nan 8.210 nan 0.000 0.417 399 M N 0.178 119.918 119.600 0.233 0.000 2.358 399 M HA -0.182 4.303 4.480 0.008 0.000 0.264 399 M C 1.871 178.245 176.300 0.123 0.000 1.064 399 M CA 1.381 56.817 55.300 0.226 0.000 1.093 399 M CB -0.508 32.171 32.600 0.132 0.000 1.401 399 M HN 0.224 nan 8.290 nan 0.000 0.440 400 E N 0.071 120.302 120.200 0.052 0.000 2.333 400 E HA -0.109 4.246 4.350 0.008 0.000 0.198 400 E C 1.978 178.527 176.600 -0.086 0.000 1.007 400 E CA 0.826 57.213 56.400 -0.021 0.000 0.845 400 E CB -0.133 29.572 29.700 0.009 0.000 0.766 400 E HN 0.626 nan 8.360 nan 0.000 0.507 401 G N -0.228 108.435 108.800 -0.227 0.000 2.777 401 G HA2 0.075 4.040 3.960 0.008 0.000 0.211 401 G HA3 0.075 4.040 3.960 0.008 0.000 0.211 401 G C 0.150 174.417 174.900 -1.056 0.000 1.149 401 G CA -0.016 44.665 45.100 -0.698 0.000 0.785 401 G HN -0.006 nan 8.290 nan 0.000 0.536 402 F N -2.393 117.592 119.950 0.057 0.000 2.629 402 F HA 0.494 5.025 4.527 0.008 0.000 0.316 402 F C -1.016 174.839 175.800 0.092 0.000 1.081 402 F CA -1.861 56.187 58.000 0.079 0.000 0.954 402 F CB 1.328 40.419 39.000 0.151 0.000 1.337 402 F HN -0.116 nan 8.300 nan 0.000 0.474 403 Y N 2.107 122.478 120.300 0.118 0.000 2.341 403 Y HA 0.662 5.217 4.550 0.008 0.000 0.340 403 Y C -1.020 174.755 175.900 -0.208 0.000 0.997 403 Y CA -1.573 56.504 58.100 -0.039 0.000 1.149 403 Y CB 0.787 39.228 38.460 -0.032 0.000 1.171 403 Y HN 0.313 nan 8.280 nan 0.000 0.494 404 V N 7.419 127.046 119.914 -0.478 0.000 2.384 404 V HA 0.363 4.487 4.120 0.008 0.000 0.287 404 V C -0.586 174.914 176.094 -0.989 0.000 1.020 404 V CA -1.016 60.769 62.300 -0.859 0.000 0.850 404 V CB 1.305 32.672 31.823 -0.761 0.000 0.987 404 V HN 0.552 nan 8.190 nan 0.000 0.436 405 V N 5.640 124.901 119.914 -1.088 0.000 2.333 405 V HA 0.396 4.521 4.120 0.008 0.000 0.274 405 V C -0.370 175.203 176.094 -0.868 0.000 1.028 405 V CA -0.277 61.515 62.300 -0.847 0.000 0.851 405 V CB 0.896 32.342 31.823 -0.627 0.000 1.000 405 V HN 0.714 nan 8.190 nan 0.000 0.456 406 F N 2.886 122.309 119.950 -0.878 0.000 2.499 406 F HA 0.267 4.800 4.527 0.009 0.000 0.353 406 F C 0.898 176.331 175.800 -0.611 0.000 1.196 406 F CA -0.392 57.037 58.000 -0.951 0.000 1.244 406 F CB 0.383 38.272 39.000 -1.852 0.000 1.577 406 F HN 0.426 nan 8.300 nan 0.000 0.614 407 D N 3.116 123.393 120.400 -0.206 0.000 2.551 407 D HA 0.079 4.724 4.640 0.008 0.000 0.223 407 D C 1.464 177.785 176.300 0.035 0.000 1.144 407 D CA 0.161 54.117 54.000 -0.073 0.000 1.025 407 D CB 0.234 41.000 40.800 -0.057 0.000 1.085 407 D HN 0.457 nan 8.370 nan 0.000 0.506 408 R N 1.570 122.125 120.500 0.092 0.000 2.091 408 R HA -0.148 4.197 4.340 0.008 0.000 0.238 408 R C 2.075 178.488 176.300 0.189 0.000 1.136 408 R CA 1.488 57.733 56.100 0.242 0.000 0.959 408 R CB -0.073 30.396 30.300 0.282 0.000 0.856 408 R HN 0.365 nan 8.270 nan 0.000 0.437 409 A N 1.189 124.088 122.820 0.131 0.000 1.940 409 A HA -0.164 4.160 4.320 0.008 0.000 0.219 409 A C 1.751 179.366 177.584 0.052 0.000 1.176 409 A CA 1.346 53.439 52.037 0.093 0.000 0.631 409 A CB -0.217 18.825 19.000 0.071 0.000 0.814 409 A HN 0.246 nan 8.150 nan 0.000 0.446 410 R N -1.519 118.993 120.500 0.019 0.000 2.507 410 R HA 0.208 4.553 4.340 0.008 0.000 0.298 410 R C -0.046 176.259 176.300 0.008 0.000 0.999 410 R CA 0.123 56.212 56.100 -0.019 0.000 1.082 410 R CB 0.073 30.311 30.300 -0.103 0.000 1.246 410 R HN 0.475 nan 8.270 nan 0.000 0.553 411 K N 2.142 122.582 120.400 0.067 0.000 3.278 411 K HA -0.240 4.085 4.320 0.008 0.000 0.270 411 K C -1.048 175.614 176.600 0.104 0.000 0.955 411 K CA 0.853 57.204 56.287 0.106 0.000 0.723 411 K CB -0.645 31.898 32.500 0.071 0.000 1.382 411 K HN 0.464 nan 8.250 nan 0.000 0.461 412 R N -0.143 120.416 120.500 0.098 0.000 2.710 412 R HA 0.616 4.961 4.340 0.008 0.000 0.270 412 R C -0.963 175.399 176.300 0.103 0.000 1.021 412 R CA -1.152 55.021 56.100 0.121 0.000 0.889 412 R CB 1.115 31.459 30.300 0.073 0.000 1.243 412 R HN 0.072 nan 8.270 nan 0.000 0.464 413 I N 1.178 121.812 120.570 0.107 0.000 2.436 413 I HA 0.461 4.636 4.170 0.008 0.000 0.289 413 I C 0.060 176.063 176.117 -0.190 0.000 1.010 413 I CA -0.909 60.274 61.300 -0.195 0.000 1.098 413 I CB 2.297 40.105 38.000 -0.320 0.000 1.266 413 I HN 0.873 nan 8.210 nan 0.000 0.434 414 G N 5.230 113.671 108.800 -0.597 0.000 2.389 414 G HA2 0.723 4.688 3.960 0.008 0.000 0.328 414 G HA3 0.723 4.688 3.960 0.008 0.000 0.328 414 G C -1.305 173.043 174.900 -0.921 0.000 1.133 414 G CA -0.221 44.265 45.100 -1.024 0.000 0.891 414 G HN 0.325 nan 8.290 nan 0.000 0.485 415 F N 0.337 119.939 119.950 -0.580 0.000 2.540 415 F HA 0.749 5.281 4.527 0.008 0.000 0.317 415 F C 0.383 176.022 175.800 -0.269 0.000 1.104 415 F CA -0.573 57.201 58.000 -0.377 0.000 0.913 415 F CB 2.789 41.601 39.000 -0.314 0.000 1.170 415 F HN 0.721 nan 8.300 nan 0.000 0.450 416 A N 1.415 124.279 122.820 0.074 0.000 2.594 416 A HA 0.711 5.036 4.320 0.008 0.000 0.295 416 A C -1.466 176.339 177.584 0.369 0.000 1.071 416 A CA -0.832 51.297 52.037 0.155 0.000 0.685 416 A CB 1.086 20.022 19.000 -0.107 0.000 1.285 416 A HN 0.464 nan 8.150 nan 0.000 0.405 417 V N 1.830 121.942 119.914 0.330 0.000 2.557 417 V HA 0.207 4.332 4.120 0.008 0.000 0.301 417 V C 1.238 177.431 176.094 0.166 0.000 1.026 417 V CA 0.576 62.974 62.300 0.164 0.000 1.137 417 V CB 1.043 32.890 31.823 0.039 0.000 0.917 417 V HN 0.942 nan 8.190 nan 0.000 0.484 418 S N 4.185 119.917 115.700 0.054 0.000 2.549 418 S HA 0.380 4.855 4.470 0.008 0.000 0.279 418 S C 1.268 175.978 174.600 0.183 0.000 1.321 418 S CA -0.146 58.133 58.200 0.132 0.000 1.054 418 S CB 1.263 64.505 63.200 0.071 0.000 0.899 418 S HN 0.996 nan 8.310 nan 0.000 0.497 419 A N 3.099 125.980 122.820 0.101 0.000 2.209 419 A HA 0.017 4.342 4.320 0.008 0.000 0.212 419 A C 1.709 179.316 177.584 0.039 0.000 1.158 419 A CA 1.024 53.096 52.037 0.060 0.000 0.742 419 A CB -1.045 17.947 19.000 -0.014 0.000 0.790 419 A HN 1.243 nan 8.150 nan 0.000 0.472 420 c N -0.854 117.770 118.600 0.040 0.000 2.976 420 c HA 0.391 4.966 4.570 0.008 0.000 0.274 420 c C 0.662 174.749 174.090 -0.004 0.000 1.487 420 c CA -0.429 55.896 56.329 -0.007 0.000 1.789 420 c CB -1.906 40.587 42.510 -0.029 0.000 2.771 420 c HN 0.643 nan 8.230 nan 0.000 0.551 421 H N 0.417 119.458 119.070 -0.048 0.000 2.652 421 H HA 0.539 5.100 4.556 0.008 0.000 0.349 421 H C -0.740 174.577 175.328 -0.019 0.000 1.099 421 H CA -0.157 55.843 56.048 -0.080 0.000 1.417 421 H CB 0.997 30.662 29.762 -0.162 0.000 1.457 421 H HN 0.171 nan 8.280 nan 0.000 0.568 422 V N 6.270 126.096 119.914 -0.148 0.000 2.583 422 V HA 0.181 4.306 4.120 0.008 0.000 0.287 422 V C 0.653 176.585 176.094 -0.270 0.000 1.051 422 V CA 0.034 62.171 62.300 -0.272 0.000 1.010 422 V CB 0.439 32.124 31.823 -0.229 0.000 0.988 422 V HN 1.060 nan 8.190 nan 0.000 0.478 423 H N 2.399 121.222 119.070 -0.411 0.000 2.950 423 H HA 0.641 5.202 4.556 0.008 0.000 0.272 423 H C -1.521 173.596 175.328 -0.351 0.000 1.495 423 H CA -0.812 55.019 56.048 -0.362 0.000 1.183 423 H CB 1.651 31.256 29.762 -0.262 0.000 1.867 423 H HN 0.638 nan 8.280 nan 0.000 0.597 424 D N -1.500 118.815 120.400 -0.142 0.000 2.727 424 D HA 0.118 4.763 4.640 0.008 0.000 0.264 424 D C 0.857 177.124 176.300 -0.055 0.000 1.101 424 D CA -0.445 53.448 54.000 -0.179 0.000 1.122 424 D CB 0.934 41.661 40.800 -0.123 0.000 1.390 424 D HN 0.722 nan 8.370 nan 0.000 0.606 425 E N -0.813 119.217 120.200 -0.283 0.000 2.418 425 E HA -0.050 4.305 4.350 0.008 0.000 0.197 425 E C 0.685 177.022 176.600 -0.438 0.000 1.026 425 E CA 0.716 56.870 56.400 -0.410 0.000 0.862 425 E CB -0.442 28.869 29.700 -0.648 0.000 0.799 425 E HN 0.493 nan 8.360 nan 0.000 0.518 426 F N 0.669 120.655 119.950 0.060 0.000 2.622 426 F HA 0.345 4.877 4.527 0.008 0.000 0.288 426 F C 1.213 177.043 175.800 0.049 0.000 1.120 426 F CA -0.351 57.681 58.000 0.052 0.000 1.423 426 F CB 0.550 39.583 39.000 0.056 0.000 1.127 426 F HN -0.238 nan 8.300 nan 0.000 0.588 427 R N -0.729 119.893 120.500 0.203 0.000 2.771 427 R HA 0.577 4.922 4.340 0.008 0.000 0.274 427 R C -0.960 175.387 176.300 0.077 0.000 0.987 427 R CA -0.606 55.573 56.100 0.131 0.000 0.908 427 R CB 2.223 32.605 30.300 0.137 0.000 1.213 427 R HN -0.190 nan 8.270 nan 0.000 0.468 428 T N -0.202 114.375 114.554 0.038 0.000 2.896 428 T HA 0.661 5.016 4.350 0.008 0.000 0.297 428 T C -0.809 173.896 174.700 0.009 0.000 1.108 428 T CA -0.413 61.705 62.100 0.030 0.000 1.004 428 T CB 1.600 70.407 68.868 -0.102 0.000 1.159 428 T HN 0.669 nan 8.240 nan 0.000 0.499 429 A N 1.587 124.337 122.820 -0.117 0.000 2.366 429 A HA 0.816 5.141 4.320 0.008 0.000 0.250 429 A C 0.377 177.865 177.584 -0.159 0.000 1.099 429 A CA 0.159 52.030 52.037 -0.278 0.000 0.794 429 A CB -0.313 18.228 19.000 -0.765 0.000 1.056 429 A HN 1.537 nan 8.150 nan 0.000 0.499 430 A N -0.720 122.113 122.820 0.021 0.000 2.609 430 A HA 0.655 4.980 4.320 0.008 0.000 0.291 430 A C -1.400 176.285 177.584 0.169 0.000 1.096 430 A CA -0.381 51.702 52.037 0.076 0.000 0.684 430 A CB 1.398 20.419 19.000 0.034 0.000 1.282 430 A HN 1.472 nan 8.150 nan 0.000 0.412 431 V N 1.789 121.769 119.914 0.110 0.000 2.509 431 V HA 0.478 4.603 4.120 0.008 0.000 0.289 431 V C -0.770 175.282 176.094 -0.072 0.000 1.026 431 V CA -0.320 62.006 62.300 0.043 0.000 0.872 431 V CB 1.203 33.114 31.823 0.148 0.000 1.017 431 V HN 0.951 nan 8.190 nan 0.000 0.436 432 E N 2.665 122.730 120.200 -0.226 0.000 2.343 432 E HA 0.898 5.253 4.350 0.008 0.000 0.270 432 E C -0.078 176.119 176.600 -0.672 0.000 0.895 432 E CA -0.912 55.295 56.400 -0.322 0.000 0.767 432 E CB 3.156 32.804 29.700 -0.085 0.000 1.248 432 E HN 0.816 nan 8.360 nan 0.000 0.440 433 G N 1.188 109.435 108.800 -0.922 0.000 2.441 433 G HA2 0.465 4.430 3.960 0.008 0.000 0.294 433 G HA3 0.465 4.430 3.960 0.008 0.000 0.294 433 G C -3.005 171.514 174.900 -0.635 0.000 1.393 433 G CA -0.754 43.608 45.100 -1.230 0.000 0.796 433 G HN 0.398 nan 8.290 nan 0.000 0.494 434 P HA 0.804 nan 4.420 nan 0.000 0.285 434 P C -1.596 175.358 177.300 -0.577 0.000 1.285 434 P CA -0.653 62.231 63.100 -0.360 0.000 0.854 434 P CB 1.738 33.519 31.700 0.135 0.000 1.180 435 F N -1.383 118.592 119.950 0.041 0.000 2.551 435 F HA 0.306 4.838 4.527 0.008 0.000 0.316 435 F C 0.091 175.934 175.800 0.071 0.000 1.089 435 F CA -1.140 56.900 58.000 0.067 0.000 0.915 435 F CB 1.980 41.053 39.000 0.122 0.000 1.186 435 F HN -0.101 nan 8.300 nan 0.000 0.456 436 V N 2.211 122.261 119.914 0.227 0.000 2.427 436 V HA 0.345 4.470 4.120 0.008 0.000 0.268 436 V C -0.255 175.911 176.094 0.121 0.000 1.046 436 V CA 0.071 62.457 62.300 0.143 0.000 0.970 436 V CB 0.623 32.504 31.823 0.098 0.000 1.001 436 V HN 0.811 nan 8.190 nan 0.000 0.476 437 T N 6.793 121.409 114.554 0.103 0.000 2.879 437 T HA 0.603 4.958 4.350 0.008 0.000 0.290 437 T C -0.355 174.374 174.700 0.047 0.000 0.993 437 T CA -0.441 61.694 62.100 0.058 0.000 0.975 437 T CB 1.235 70.136 68.868 0.055 0.000 0.981 437 T HN 0.303 nan 8.240 nan 0.000 0.439 438 L N 1.861 123.100 121.223 0.026 0.000 2.387 438 L HA 0.466 4.810 4.340 0.008 0.000 0.266 438 L C 0.273 177.154 176.870 0.018 0.000 1.059 438 L CA -0.951 53.904 54.840 0.024 0.000 0.801 438 L CB 0.484 42.553 42.059 0.017 0.000 1.223 438 L HN 0.674 nan 8.230 nan 0.000 0.456 439 D N 1.348 121.759 120.400 0.020 0.000 2.702 439 D HA -0.232 4.413 4.640 0.008 0.000 0.233 439 D C 1.088 177.400 176.300 0.021 0.000 1.164 439 D CA 0.811 54.821 54.000 0.016 0.000 0.638 439 D CB -0.437 40.367 40.800 0.006 0.000 1.041 439 D HN 0.592 nan 8.370 nan 0.000 0.422 440 M N -0.454 119.165 119.600 0.031 0.000 2.374 440 M HA -0.130 4.355 4.480 0.008 0.000 0.264 440 M C 1.916 178.242 176.300 0.044 0.000 1.067 440 M CA 1.027 56.350 55.300 0.039 0.000 1.103 440 M CB 0.054 32.684 32.600 0.050 0.000 1.402 440 M HN -0.057 nan 8.290 nan 0.000 0.444 441 E N 0.626 120.850 120.200 0.040 0.000 2.204 441 E HA -0.154 4.201 4.350 0.008 0.000 0.194 441 E C 1.164 177.786 176.600 0.036 0.000 0.989 441 E CA 0.986 57.410 56.400 0.040 0.000 0.824 441 E CB -0.368 29.351 29.700 0.031 0.000 0.756 441 E HN 0.526 nan 8.360 nan 0.000 0.477 442 D N -0.210 120.206 120.400 0.027 0.000 2.371 442 D HA -0.062 4.583 4.640 0.008 0.000 0.221 442 D C 1.497 177.817 176.300 0.033 0.000 0.986 442 D CA 0.301 54.314 54.000 0.021 0.000 0.899 442 D CB -0.212 40.592 40.800 0.007 0.000 0.902 442 D HN 0.184 nan 8.370 nan 0.000 0.530 443 c N 0.762 119.389 118.600 0.045 0.000 2.468 443 c HA 0.188 4.763 4.570 0.008 0.000 0.277 443 c C 1.675 175.828 174.090 0.104 0.000 1.400 443 c CA -0.289 56.077 56.329 0.061 0.000 1.770 443 c CB -0.915 41.637 42.510 0.069 0.000 1.905 443 c HN 0.221 nan 8.230 nan 0.000 0.519 444 G N -0.931 107.932 108.800 0.105 0.000 2.432 444 G HA2 0.379 4.344 3.960 0.008 0.000 0.257 444 G HA3 0.379 4.344 3.960 0.008 0.000 0.257 444 G C -0.998 174.010 174.900 0.180 0.000 1.238 444 G CA 0.062 45.248 45.100 0.142 0.000 0.838 444 G HN 0.408 nan 8.290 nan 0.000 0.547 445 Y N 1.972 122.334 120.300 0.103 0.000 2.334 445 Y HA 0.456 5.010 4.550 0.008 0.000 0.328 445 Y C -0.184 175.774 175.900 0.098 0.000 1.130 445 Y CA -1.138 57.032 58.100 0.117 0.000 1.163 445 Y CB 1.328 39.902 38.460 0.190 0.000 1.207 445 Y HN 0.419 nan 8.280 nan 0.000 0.471 446 N N 6.704 124.961 118.700 -0.738 0.000 2.352 446 N HA 0.346 5.091 4.740 0.008 0.000 0.291 446 N C -0.487 174.527 175.510 -0.828 0.000 1.040 446 N CA -0.451 52.266 53.050 -0.555 0.000 0.864 446 N CB 2.075 40.397 38.487 -0.276 0.000 1.440 446 N HN 0.678 nan 8.380 nan 0.000 0.483 447 I N 0.000 120.296 120.570 -0.457 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.177 61.300 -0.204 0.000 1.566 447 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494