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 1si0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVNVYSYR QPYLIEPMLK NFEKDTGIKV NIIFADKGLV DRVKQEGELS DATA SEQUENCE PADVLLTVDI SRVMEIVNAD LAQKIDSKVL EKNIPAQFRD SNDQWFGLTT DATA SEQUENCE RARVIYTSKD RVGKLPAGFD YLDLAKPEYK GKVcVRSGKN SYNVSLFAAM DATA SEQUENCE IEHYGIEKTK AFLEGLKANL ARKPQGGDRD QVKAIKEGIc DYSIGNSYYY DATA SEQUENCE GKMLDDEKQK SWAEAAIINF PSGEHGTHKN ISGVVIAKHS PNKANAVKLI DATA SEQUENCE EYLSGEKAQG LYAELNHEYP VKEGIEPSAI VKGWGTFKSD TIKLEDIAKN DATA SEQUENCE YEAALKLVDE VKFDDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 N N 0.597 119.298 118.700 0.002 0.000 2.976 2 N HA 0.392 5.133 4.740 0.001 0.000 0.255 2 N C -0.553 174.962 175.510 0.009 0.000 1.312 2 N CA 0.155 53.205 53.050 0.000 0.000 0.897 2 N CB 0.221 38.698 38.487 -0.016 0.000 1.184 2 N HN 0.734 nan 8.380 nan 0.000 0.497 3 E N 0.144 120.360 120.200 0.026 0.000 2.449 3 E HA 0.502 4.853 4.350 0.001 0.000 0.278 3 E C -1.736 174.898 176.600 0.057 0.000 0.992 3 E CA -0.959 55.466 56.400 0.042 0.000 0.807 3 E CB 2.314 32.032 29.700 0.030 0.000 1.350 3 E HN 0.006 nan 8.360 nan 0.000 0.462 4 V N 1.224 121.177 119.914 0.065 0.000 2.808 4 V HA 0.408 4.529 4.120 0.001 0.000 0.308 4 V C -1.932 174.173 176.094 0.018 0.000 1.099 4 V CA -0.760 61.564 62.300 0.040 0.000 0.920 4 V CB 2.105 33.957 31.823 0.049 0.000 1.014 4 V HN 0.720 nan 8.190 nan 0.000 0.425 5 N N 4.857 123.556 118.700 -0.003 0.000 2.457 5 N HA 0.499 5.240 4.740 0.001 0.000 0.250 5 N C -0.798 174.705 175.510 -0.011 0.000 0.982 5 N CA -0.152 52.905 53.050 0.011 0.000 0.941 5 N CB 1.877 40.378 38.487 0.023 0.000 1.120 5 N HN 0.457 nan 8.380 nan 0.000 0.505 6 V N 3.401 123.325 119.914 0.018 0.000 2.398 6 V HA 0.315 4.436 4.120 0.001 0.000 0.286 6 V C -0.775 175.404 176.094 0.142 0.000 1.026 6 V CA -0.669 61.632 62.300 0.002 0.000 0.868 6 V CB 0.715 32.493 31.823 -0.075 0.000 0.982 6 V HN 0.419 nan 8.190 nan 0.000 0.443 7 Y N 2.477 122.691 120.300 -0.144 0.000 2.342 7 Y HA 0.563 5.114 4.550 0.001 0.000 0.338 7 Y C 0.522 176.312 175.900 -0.185 0.000 0.965 7 Y CA -1.020 56.970 58.100 -0.184 0.000 1.159 7 Y CB 1.887 40.267 38.460 -0.134 0.000 1.157 7 Y HN 0.571 nan 8.280 nan 0.000 0.486 8 S N 3.473 119.091 115.700 -0.137 0.000 2.498 8 S HA 0.360 4.831 4.470 0.001 0.000 0.317 8 S C 0.019 174.618 174.600 -0.001 0.000 1.090 8 S CA -0.404 57.766 58.200 -0.050 0.000 1.089 8 S CB 0.310 63.438 63.200 -0.119 0.000 0.997 8 S HN 0.527 nan 8.310 nan 0.000 0.470 9 Y N 3.016 123.392 120.300 0.127 0.000 2.519 9 Y HA 0.241 4.792 4.550 0.001 0.000 0.287 9 Y C 1.591 177.598 175.900 0.180 0.000 1.128 9 Y CA 0.293 58.473 58.100 0.134 0.000 1.282 9 Y CB 0.197 38.705 38.460 0.081 0.000 1.027 9 Y HN 0.405 nan 8.280 nan 0.000 0.551 10 R N 1.612 122.314 120.500 0.336 0.000 2.643 10 R HA 0.065 4.406 4.340 0.001 0.000 0.270 10 R C -0.018 176.474 176.300 0.320 0.000 1.061 10 R CA -0.162 56.111 56.100 0.290 0.000 1.107 10 R CB 0.343 30.783 30.300 0.233 0.000 0.999 10 R HN 0.315 nan 8.270 nan 0.000 0.460 11 Q N 2.586 122.516 119.800 0.216 0.000 2.352 11 Q HA 0.045 4.386 4.340 0.001 0.000 0.260 11 Q C -1.534 174.476 176.000 0.017 0.000 0.976 11 Q CA -1.550 54.333 55.803 0.133 0.000 0.881 11 Q CB 0.550 29.430 28.738 0.237 0.000 1.235 11 Q HN 0.305 nan 8.270 nan 0.000 0.419 12 P HA -0.252 nan 4.420 nan 0.000 0.216 12 P C 0.820 178.136 177.300 0.027 0.000 1.157 12 P CA 1.572 64.479 63.100 -0.321 0.000 0.880 12 P CB -0.123 31.208 31.700 -0.616 0.000 0.791 13 Y N -1.283 118.997 120.300 -0.033 0.000 2.497 13 Y HA 0.023 4.573 4.550 0.001 0.000 0.292 13 Y C 1.486 177.430 175.900 0.072 0.000 1.137 13 Y CA 0.780 58.896 58.100 0.027 0.000 1.285 13 Y CB -1.582 36.900 38.460 0.037 0.000 0.991 13 Y HN -0.105 nan 8.280 nan 0.000 0.556 14 L N -0.599 120.403 121.223 -0.368 0.000 2.640 14 L HA 0.221 4.562 4.340 0.001 0.000 0.230 14 L C 1.138 177.974 176.870 -0.056 0.000 1.123 14 L CA 0.070 54.734 54.840 -0.293 0.000 0.900 14 L CB 0.367 42.188 42.059 -0.396 0.000 1.146 14 L HN 0.315 nan 8.230 nan 0.000 0.484 15 I N -1.710 118.877 120.570 0.028 0.000 4.922 15 I HA 0.035 4.205 4.170 0.001 0.000 0.331 15 I C 1.930 178.099 176.117 0.087 0.000 1.260 15 I CA 0.740 62.092 61.300 0.087 0.000 1.366 15 I CB 0.466 38.575 38.000 0.182 0.000 1.386 15 I HN -0.006 nan 8.210 nan 0.000 0.483 16 E N 1.385 121.660 120.200 0.125 0.000 2.118 16 E HA -0.184 4.167 4.350 0.001 0.000 0.195 16 E C -0.878 175.762 176.600 0.066 0.000 0.992 16 E CA 1.727 58.203 56.400 0.126 0.000 0.804 16 E CB -0.908 28.876 29.700 0.140 0.000 0.741 16 E HN 0.430 nan 8.360 nan 0.000 0.458 17 P HA -0.171 nan 4.420 nan 0.000 0.215 17 P C 1.137 178.434 177.300 -0.006 0.000 1.153 17 P CA 1.420 64.524 63.100 0.007 0.000 0.853 17 P CB 0.052 31.741 31.700 -0.019 0.000 0.788 18 M N -1.814 117.755 119.600 -0.052 0.000 2.132 18 M HA -0.075 4.406 4.480 0.001 0.000 0.263 18 M C 2.081 178.417 176.300 0.060 0.000 1.065 18 M CA 1.658 56.928 55.300 -0.049 0.000 1.122 18 M CB -1.316 31.142 32.600 -0.236 0.000 1.365 18 M HN -0.153 nan 8.290 nan 0.000 0.411 19 L N -0.625 120.625 121.223 0.046 0.000 2.093 19 L HA -0.184 4.157 4.340 0.001 0.000 0.208 19 L C 2.355 179.289 176.870 0.107 0.000 1.085 19 L CA 1.190 56.075 54.840 0.077 0.000 0.755 19 L CB -0.632 41.467 42.059 0.066 0.000 0.904 19 L HN 0.280 nan 8.230 nan 0.000 0.435 20 K N -0.123 120.318 120.400 0.069 0.000 2.097 20 K HA -0.117 4.204 4.320 0.001 0.000 0.205 20 K C 1.933 178.542 176.600 0.015 0.000 1.050 20 K CA 1.089 57.401 56.287 0.043 0.000 0.938 20 K CB -0.135 32.387 32.500 0.038 0.000 0.718 20 K HN 0.320 nan 8.250 nan 0.000 0.442 21 N N 0.429 119.152 118.700 0.040 0.000 2.166 21 N HA -0.163 4.577 4.740 0.001 0.000 0.186 21 N C 1.750 177.212 175.510 -0.080 0.000 1.019 21 N CA 1.064 54.146 53.050 0.054 0.000 0.856 21 N CB -0.144 38.441 38.487 0.163 0.000 0.993 21 N HN 0.103 nan 8.380 nan 0.000 0.426 22 F N 2.589 122.288 119.950 -0.419 0.000 2.102 22 F HA -0.126 4.401 4.527 0.001 0.000 0.298 22 F C 2.225 177.751 175.800 -0.456 0.000 1.105 22 F CA 1.425 58.871 58.000 -0.923 0.000 1.239 22 F CB -0.256 38.295 39.000 -0.749 0.000 0.991 22 F HN -0.009 nan 8.300 nan 0.000 0.474 23 E N 0.287 120.293 120.200 -0.324 0.000 2.058 23 E HA -0.288 4.063 4.350 0.001 0.000 0.194 23 E C 2.202 178.618 176.600 -0.306 0.000 0.997 23 E CA 1.594 57.795 56.400 -0.332 0.000 0.801 23 E CB -0.286 29.360 29.700 -0.089 0.000 0.746 23 E HN 0.436 nan 8.360 nan 0.000 0.450 24 K N 0.771 121.051 120.400 -0.199 0.000 2.057 24 K HA -0.182 4.139 4.320 0.001 0.000 0.207 24 K C 1.420 177.926 176.600 -0.158 0.000 1.049 24 K CA 1.820 58.026 56.287 -0.135 0.000 0.931 24 K CB 0.145 32.605 32.500 -0.067 0.000 0.714 24 K HN -0.038 nan 8.250 nan 0.000 0.440 25 D N -0.623 119.659 120.400 -0.197 0.000 2.234 25 D HA -0.083 4.558 4.640 0.001 0.000 0.205 25 D C 1.717 177.896 176.300 -0.201 0.000 0.962 25 D CA 1.644 55.567 54.000 -0.128 0.000 0.855 25 D CB 0.196 41.011 40.800 0.026 0.000 0.951 25 D HN 0.499 nan 8.370 nan 0.000 0.500 26 T N -4.407 109.900 114.554 -0.411 0.000 2.969 26 T HA 0.347 4.698 4.350 0.001 0.000 0.250 26 T C 1.743 176.245 174.700 -0.328 0.000 1.021 26 T CA 0.714 62.568 62.100 -0.410 0.000 1.003 26 T CB 0.767 69.203 68.868 -0.720 0.000 1.040 26 T HN 0.139 nan 8.240 nan 0.000 0.492 27 G N 1.692 110.295 108.800 -0.328 0.000 2.184 27 G HA2 -0.214 3.747 3.960 0.001 0.000 0.264 27 G HA3 -0.214 3.747 3.960 0.001 0.000 0.264 27 G C 0.017 174.791 174.900 -0.210 0.000 0.975 27 G CA 0.216 45.186 45.100 -0.217 0.000 0.642 27 G HN 0.676 nan 8.290 nan 0.000 0.536 28 I N 0.835 121.207 120.570 -0.328 0.000 2.371 28 I HA 0.337 4.508 4.170 0.001 0.000 0.290 28 I C 0.635 176.699 176.117 -0.087 0.000 1.028 28 I CA -0.809 60.384 61.300 -0.179 0.000 1.345 28 I CB 1.308 39.230 38.000 -0.130 0.000 1.407 28 I HN 0.042 nan 8.210 nan 0.000 0.501 29 K N 6.245 126.641 120.400 -0.007 0.000 2.339 29 K HA 0.282 4.602 4.320 0.001 0.000 0.286 29 K C -1.053 175.598 176.600 0.085 0.000 1.050 29 K CA -0.176 56.126 56.287 0.025 0.000 0.956 29 K CB 0.839 33.346 32.500 0.012 0.000 0.990 29 K HN 0.367 nan 8.250 nan 0.000 0.475 30 V N 5.925 125.899 119.914 0.099 0.000 2.406 30 V HA 0.253 4.374 4.120 0.001 0.000 0.272 30 V C -0.366 175.754 176.094 0.043 0.000 1.043 30 V CA -0.846 61.508 62.300 0.090 0.000 0.915 30 V CB 0.946 32.831 31.823 0.103 0.000 0.988 30 V HN 0.790 nan 8.190 nan 0.000 0.466 31 N N 5.348 124.064 118.700 0.027 0.000 2.419 31 N HA 0.578 5.319 4.740 0.001 0.000 0.277 31 N C -0.795 174.701 175.510 -0.023 0.000 1.006 31 N CA -0.243 52.814 53.050 0.011 0.000 0.923 31 N CB 2.715 41.216 38.487 0.024 0.000 1.140 31 N HN 0.669 nan 8.380 nan 0.000 0.488 32 I N 2.505 123.030 120.570 -0.076 0.000 2.582 32 I HA 0.480 4.650 4.170 0.001 0.000 0.292 32 I C -0.875 175.059 176.117 -0.304 0.000 1.066 32 I CA -1.039 60.123 61.300 -0.231 0.000 1.053 32 I CB 1.568 39.347 38.000 -0.368 0.000 1.241 32 I HN 0.454 nan 8.210 nan 0.000 0.421 33 I N 3.228 123.577 120.570 -0.368 0.000 2.530 33 I HA 0.597 4.768 4.170 0.001 0.000 0.297 33 I C -1.635 174.172 176.117 -0.516 0.000 1.011 33 I CA -0.458 60.622 61.300 -0.368 0.000 1.107 33 I CB 1.785 39.568 38.000 -0.361 0.000 1.285 33 I HN 0.337 nan 8.210 nan 0.000 0.436 34 F N 3.875 123.765 119.950 -0.100 0.000 2.480 34 F HA 0.898 5.426 4.527 0.001 0.000 0.329 34 F C 0.403 176.127 175.800 -0.126 0.000 1.091 34 F CA -0.431 57.518 58.000 -0.085 0.000 0.972 34 F CB 2.102 41.092 39.000 -0.017 0.000 1.150 34 F HN 0.812 nan 8.300 nan 0.000 0.467 35 A N 1.502 124.336 122.820 0.023 0.000 2.610 35 A HA 0.556 4.877 4.320 0.001 0.000 0.291 35 A C -0.678 176.914 177.584 0.014 0.000 1.086 35 A CA -0.701 51.315 52.037 -0.035 0.000 0.677 35 A CB 1.270 20.175 19.000 -0.160 0.000 1.278 35 A HN 0.624 nan 8.150 nan 0.000 0.414 36 D N 0.172 120.628 120.400 0.092 0.000 2.389 36 D HA 0.368 5.009 4.640 0.001 0.000 0.206 36 D C 0.717 177.196 176.300 0.298 0.000 1.055 36 D CA 1.606 55.729 54.000 0.205 0.000 0.856 36 D CB 0.747 41.627 40.800 0.133 0.000 0.957 36 D HN 0.902 nan 8.370 nan 0.000 0.509 37 K N -1.143 119.384 120.400 0.210 0.000 2.579 37 K HA 0.587 4.908 4.320 0.001 0.000 0.284 37 K C 0.699 177.378 176.600 0.133 0.000 0.990 37 K CA -0.418 56.020 56.287 0.251 0.000 0.880 37 K CB 0.773 33.363 32.500 0.150 0.000 1.488 37 K HN 0.051 nan 8.250 nan 0.000 0.425 38 G N -0.522 108.376 108.800 0.163 0.000 2.179 38 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 38 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 38 G C 1.118 176.058 174.900 0.066 0.000 0.977 38 G CA 0.703 45.857 45.100 0.091 0.000 0.641 38 G HN 0.957 nan 8.290 nan 0.000 0.533 39 L N 0.072 121.326 121.223 0.053 0.000 2.156 39 L HA 0.016 4.357 4.340 0.001 0.000 0.208 39 L C 2.883 179.862 176.870 0.182 0.000 1.095 39 L CA 1.218 56.069 54.840 0.019 0.000 0.770 39 L CB -0.443 41.463 42.059 -0.255 0.000 0.914 39 L HN 0.238 nan 8.230 nan 0.000 0.439 40 V N -0.466 119.589 119.914 0.235 0.000 2.307 40 V HA -0.255 3.866 4.120 0.001 0.000 0.245 40 V C 2.032 178.199 176.094 0.122 0.000 1.045 40 V CA 1.757 64.161 62.300 0.173 0.000 1.024 40 V CB -0.484 31.419 31.823 0.135 0.000 0.651 40 V HN 0.429 nan 8.190 nan 0.000 0.449 41 D N -0.232 120.233 120.400 0.108 0.000 2.178 41 D HA -0.170 4.471 4.640 0.001 0.000 0.202 41 D C 2.271 178.621 176.300 0.084 0.000 0.974 41 D CA 1.174 55.223 54.000 0.082 0.000 0.841 41 D CB -0.115 40.727 40.800 0.069 0.000 0.953 41 D HN 0.376 nan 8.370 nan 0.000 0.478 42 R N 0.889 121.448 120.500 0.097 0.000 2.066 42 R HA -0.098 4.243 4.340 0.001 0.000 0.232 42 R C 2.223 178.615 176.300 0.153 0.000 1.131 42 R CA 0.915 57.079 56.100 0.105 0.000 0.955 42 R CB -0.173 30.175 30.300 0.080 0.000 0.851 42 R HN -0.048 nan 8.270 nan 0.000 0.432 43 V N 1.583 121.607 119.914 0.184 0.000 2.343 43 V HA -0.244 3.877 4.120 0.001 0.000 0.247 43 V C 2.452 178.604 176.094 0.097 0.000 1.051 43 V CA 2.078 64.460 62.300 0.136 0.000 1.036 43 V CB -0.537 31.336 31.823 0.082 0.000 0.654 43 V HN 0.406 nan 8.190 nan 0.000 0.451 44 K N 0.471 120.924 120.400 0.088 0.000 2.026 44 K HA -0.284 4.037 4.320 0.001 0.000 0.208 44 K C 2.337 178.975 176.600 0.064 0.000 1.048 44 K CA 2.036 58.366 56.287 0.072 0.000 0.929 44 K CB -0.094 32.443 32.500 0.062 0.000 0.713 44 K HN 0.694 nan 8.250 nan 0.000 0.439 45 Q N 0.430 120.267 119.800 0.061 0.000 2.167 45 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 45 Q C 1.476 177.503 176.000 0.045 0.000 0.970 45 Q CA 1.736 57.568 55.803 0.048 0.000 0.855 45 Q CB -0.162 28.602 28.738 0.044 0.000 0.911 45 Q HN 0.366 nan 8.270 nan 0.000 0.438 46 E N 0.769 121.005 120.200 0.060 0.000 2.150 46 E HA 0.008 4.359 4.350 0.001 0.000 0.193 46 E C 1.072 177.690 176.600 0.030 0.000 0.985 46 E CA 0.414 56.846 56.400 0.053 0.000 0.814 46 E CB -0.271 29.481 29.700 0.086 0.000 0.752 46 E HN 0.534 nan 8.360 nan 0.000 0.466 47 G N 1.435 110.260 108.800 0.043 0.000 2.574 47 G HA2 -0.441 3.520 3.960 0.001 0.000 0.286 47 G HA3 -0.441 3.520 3.960 0.001 0.000 0.286 47 G C 0.602 175.467 174.900 -0.059 0.000 1.212 47 G CA 0.528 45.641 45.100 0.022 0.000 0.979 47 G HN 0.358 nan 8.290 nan 0.000 0.557 48 E N 0.152 120.204 120.200 -0.246 0.000 2.338 48 E HA 0.090 4.440 4.350 0.001 0.000 0.197 48 E C 2.392 178.838 176.600 -0.257 0.000 1.007 48 E CA 0.763 56.823 56.400 -0.567 0.000 0.849 48 E CB -0.104 29.302 29.700 -0.490 0.000 0.774 48 E HN 0.417 nan 8.360 nan 0.000 0.506 49 L N 0.351 121.505 121.223 -0.115 0.000 2.611 49 L HA 0.114 4.455 4.340 0.001 0.000 0.229 49 L C 0.913 177.780 176.870 -0.006 0.000 1.137 49 L CA -0.417 54.394 54.840 -0.048 0.000 0.901 49 L CB 0.342 42.384 42.059 -0.029 0.000 1.098 49 L HN -0.090 nan 8.230 nan 0.000 0.456 50 S N 1.607 117.312 115.700 0.009 0.000 2.516 50 S HA 0.116 4.587 4.470 0.001 0.000 0.282 50 S C -1.112 173.498 174.600 0.016 0.000 1.286 50 S CA -1.096 57.126 58.200 0.036 0.000 1.066 50 S CB 0.729 63.952 63.200 0.037 0.000 0.884 50 S HN 0.080 nan 8.310 nan 0.000 0.491 51 P HA 0.162 nan 4.420 nan 0.000 0.249 51 P C 0.055 177.308 177.300 -0.080 0.000 1.229 51 P CA 0.053 63.159 63.100 0.010 0.000 0.788 51 P CB -0.229 31.509 31.700 0.062 0.000 1.072 52 A N 0.907 123.573 122.820 -0.257 0.000 2.520 52 A HA 0.039 4.359 4.320 0.001 0.000 0.245 52 A C 0.998 178.410 177.584 -0.286 0.000 1.072 52 A CA 0.356 52.041 52.037 -0.587 0.000 0.761 52 A CB -0.013 18.336 19.000 -1.086 0.000 1.004 52 A HN -0.001 nan 8.150 nan 0.000 0.499 53 D N 1.036 121.302 120.400 -0.224 0.000 2.566 53 D HA 0.150 4.791 4.640 0.001 0.000 0.253 53 D C -0.081 176.149 176.300 -0.115 0.000 0.992 53 D CA 1.190 55.117 54.000 -0.122 0.000 0.940 53 D CB 0.381 41.137 40.800 -0.072 0.000 1.095 53 D HN 0.291 nan 8.370 nan 0.000 0.480 54 V N 2.063 121.903 119.914 -0.124 0.000 2.531 54 V HA 0.280 4.401 4.120 0.001 0.000 0.301 54 V C -1.000 175.062 176.094 -0.054 0.000 1.034 54 V CA -0.721 61.537 62.300 -0.069 0.000 0.865 54 V CB 2.486 34.269 31.823 -0.067 0.000 0.995 54 V HN -0.032 nan 8.190 nan 0.000 0.424 55 L N 5.920 127.144 121.223 0.002 0.000 2.280 55 L HA 0.557 4.897 4.340 0.001 0.000 0.287 55 L C -0.291 176.648 176.870 0.116 0.000 1.023 55 L CA -0.111 54.772 54.840 0.071 0.000 0.819 55 L CB 1.293 43.408 42.059 0.093 0.000 1.212 55 L HN 0.452 nan 8.230 nan 0.000 0.420 56 L N 3.537 124.841 121.223 0.135 0.000 2.275 56 L HA 0.610 4.951 4.340 0.001 0.000 0.288 56 L C 0.449 177.459 176.870 0.233 0.000 1.046 56 L CA -0.396 54.534 54.840 0.151 0.000 0.805 56 L CB 1.492 43.626 42.059 0.124 0.000 1.193 56 L HN 0.686 nan 8.230 nan 0.000 0.426 57 T N -0.987 113.671 114.554 0.173 0.000 2.950 57 T HA 0.475 4.825 4.350 0.001 0.000 0.288 57 T C 0.477 175.236 174.700 0.098 0.000 1.035 57 T CA -0.670 61.508 62.100 0.130 0.000 1.028 57 T CB 2.037 70.906 68.868 0.001 0.000 1.109 57 T HN 0.342 nan 8.240 nan 0.000 0.514 58 V N -2.308 117.655 119.914 0.082 0.000 3.319 58 V HA 0.491 4.612 4.120 0.001 0.000 0.317 58 V C -0.405 175.796 176.094 0.179 0.000 1.411 58 V CA -0.118 62.285 62.300 0.171 0.000 1.112 58 V CB -0.904 31.118 31.823 0.331 0.000 1.031 58 V HN 0.998 nan 8.190 nan 0.000 0.448 59 D N -0.923 119.484 120.400 0.012 0.000 2.937 59 D HA 0.310 4.951 4.640 0.001 0.000 0.215 59 D C 0.315 176.519 176.300 -0.160 0.000 1.274 59 D CA -0.524 53.465 54.000 -0.019 0.000 0.869 59 D CB 1.988 42.760 40.800 -0.048 0.000 1.675 59 D HN -0.041 nan 8.370 nan 0.000 0.538 60 I N 2.593 123.059 120.570 -0.173 0.000 2.264 60 I HA -0.154 4.017 4.170 0.001 0.000 0.248 60 I C 1.581 177.482 176.117 -0.360 0.000 1.111 60 I CA 1.726 62.830 61.300 -0.328 0.000 1.382 60 I CB -0.166 37.659 38.000 -0.291 0.000 1.060 60 I HN 0.440 nan 8.210 nan 0.000 0.418 61 S N 0.146 115.662 115.700 -0.306 0.000 2.382 61 S HA -0.193 4.277 4.470 0.001 0.000 0.228 61 S C 2.079 176.375 174.600 -0.506 0.000 1.027 61 S CA 1.316 59.256 58.200 -0.434 0.000 0.991 61 S CB -0.396 62.426 63.200 -0.630 0.000 0.823 61 S HN 0.413 nan 8.310 nan 0.000 0.469 62 R N 1.432 121.647 120.500 -0.474 0.000 2.075 62 R HA 0.023 4.363 4.340 0.001 0.000 0.232 62 R C 2.013 178.137 176.300 -0.293 0.000 1.126 62 R CA 1.116 56.966 56.100 -0.416 0.000 0.963 62 R CB -0.976 29.029 30.300 -0.492 0.000 0.858 62 R HN 0.227 nan 8.270 nan 0.000 0.435 63 V N 0.535 120.265 119.914 -0.306 0.000 2.282 63 V HA -0.323 3.798 4.120 0.001 0.000 0.249 63 V C 2.234 178.154 176.094 -0.290 0.000 1.057 63 V CA 1.953 64.076 62.300 -0.294 0.000 1.032 63 V CB -0.417 31.108 31.823 -0.497 0.000 0.645 63 V HN 0.338 nan 8.190 nan 0.000 0.447 64 M N -0.800 118.589 119.600 -0.351 0.000 2.229 64 M HA -0.113 4.367 4.480 0.001 0.000 0.264 64 M C 2.118 178.326 176.300 -0.152 0.000 1.063 64 M CA 1.347 56.500 55.300 -0.245 0.000 1.114 64 M CB -1.281 31.175 32.600 -0.240 0.000 1.387 64 M HN 0.523 nan 8.290 nan 0.000 0.420 65 E N 0.790 120.883 120.200 -0.179 0.000 2.058 65 E HA -0.195 4.155 4.350 0.001 0.000 0.194 65 E C 2.003 178.564 176.600 -0.064 0.000 0.997 65 E CA 1.335 57.662 56.400 -0.121 0.000 0.801 65 E CB -0.025 29.581 29.700 -0.157 0.000 0.746 65 E HN 0.472 nan 8.360 nan 0.000 0.450 66 I N 0.327 120.861 120.570 -0.060 0.000 2.179 66 I HA -0.253 3.917 4.170 0.001 0.000 0.242 66 I C 2.434 178.550 176.117 -0.001 0.000 1.088 66 I CA 0.735 62.029 61.300 -0.010 0.000 1.357 66 I CB -0.150 37.855 38.000 0.008 0.000 1.051 66 I HN 0.054 nan 8.210 nan 0.000 0.409 67 V N 1.066 120.978 119.914 -0.004 0.000 2.358 67 V HA -0.231 3.889 4.120 0.001 0.000 0.246 67 V C 2.077 178.181 176.094 0.017 0.000 1.047 67 V CA 1.797 64.115 62.300 0.030 0.000 1.035 67 V CB -0.809 31.066 31.823 0.086 0.000 0.658 67 V HN 0.435 nan 8.190 nan 0.000 0.452 68 N N 0.792 119.491 118.700 -0.002 0.000 2.289 68 N HA -0.066 4.674 4.740 0.001 0.000 0.184 68 N C 1.548 177.060 175.510 0.004 0.000 1.016 68 N CA 1.413 54.463 53.050 -0.000 0.000 0.872 68 N CB -0.357 38.122 38.487 -0.013 0.000 0.973 68 N HN 0.504 nan 8.380 nan 0.000 0.433 69 A N 0.276 123.099 122.820 0.004 0.000 2.259 69 A HA 0.050 4.370 4.320 0.001 0.000 0.208 69 A C 0.272 177.865 177.584 0.016 0.000 1.201 69 A CA 0.197 52.242 52.037 0.012 0.000 0.824 69 A CB -0.293 18.717 19.000 0.016 0.000 0.838 69 A HN 0.210 nan 8.150 nan 0.000 0.485 70 D N -1.808 118.598 120.400 0.011 0.000 2.723 70 D HA -0.159 4.482 4.640 0.001 0.000 0.236 70 D C 0.264 176.561 176.300 -0.005 0.000 1.138 70 D CA 0.956 54.959 54.000 0.004 0.000 0.676 70 D CB -1.585 39.220 40.800 0.009 0.000 1.069 70 D HN 0.468 nan 8.370 nan 0.000 0.430 71 L N -1.518 119.705 121.223 -0.000 0.000 2.693 71 L HA 0.519 4.860 4.340 0.001 0.000 0.235 71 L C 1.359 178.215 176.870 -0.024 0.000 1.127 71 L CA 0.261 55.097 54.840 -0.006 0.000 0.914 71 L CB 0.069 42.139 42.059 0.019 0.000 1.193 71 L HN 0.249 nan 8.230 nan 0.000 0.502 72 A N 0.551 123.363 122.820 -0.014 0.000 2.282 72 A HA 0.742 5.062 4.320 0.001 0.000 0.324 72 A C -0.599 176.968 177.584 -0.027 0.000 1.119 72 A CA -0.386 51.651 52.037 -0.001 0.000 0.880 72 A CB 1.037 20.064 19.000 0.044 0.000 1.294 72 A HN 0.251 nan 8.150 nan 0.000 0.493 73 Q N -0.213 119.585 119.800 -0.004 0.000 2.456 73 Q HA 0.584 4.925 4.340 0.001 0.000 0.283 73 Q C -1.444 174.577 176.000 0.036 0.000 1.084 73 Q CA -1.004 54.794 55.803 -0.008 0.000 0.801 73 Q CB 1.493 30.210 28.738 -0.036 0.000 1.434 73 Q HN 0.511 nan 8.270 nan 0.000 0.419 74 K N 1.335 121.750 120.400 0.024 0.000 2.368 74 K HA 0.294 4.614 4.320 0.001 0.000 0.282 74 K C -0.564 176.083 176.600 0.079 0.000 1.035 74 K CA -0.181 56.132 56.287 0.044 0.000 0.973 74 K CB 0.546 33.054 32.500 0.014 0.000 0.957 74 K HN 0.425 nan 8.250 nan 0.000 0.474 75 I N 2.889 123.556 120.570 0.162 0.000 2.389 75 I HA 0.095 4.266 4.170 0.001 0.000 0.288 75 I C -0.525 175.666 176.117 0.123 0.000 0.999 75 I CA -0.724 60.652 61.300 0.126 0.000 1.129 75 I CB 1.394 39.459 38.000 0.108 0.000 1.288 75 I HN 0.574 nan 8.210 nan 0.000 0.444 76 D N 4.883 125.310 120.400 0.045 0.000 2.473 76 D HA 0.275 4.916 4.640 0.001 0.000 0.226 76 D C -0.638 175.658 176.300 -0.006 0.000 1.089 76 D CA 0.082 54.100 54.000 0.029 0.000 0.883 76 D CB 0.931 41.741 40.800 0.017 0.000 1.029 76 D HN 0.413 nan 8.370 nan 0.000 0.517 77 S N 3.516 119.199 115.700 -0.027 0.000 2.561 77 S HA 0.285 4.756 4.470 0.001 0.000 0.303 77 S C 0.943 175.519 174.600 -0.040 0.000 1.110 77 S CA -0.732 57.434 58.200 -0.057 0.000 1.034 77 S CB 1.130 64.254 63.200 -0.128 0.000 1.010 77 S HN 0.263 nan 8.310 nan 0.000 0.482 78 K N 3.163 123.547 120.400 -0.027 0.000 2.211 78 K HA -0.010 4.310 4.320 0.001 0.000 0.203 78 K C 1.854 178.440 176.600 -0.024 0.000 1.050 78 K CA 0.929 57.204 56.287 -0.019 0.000 0.945 78 K CB -0.454 32.038 32.500 -0.013 0.000 0.732 78 K HN 0.532 nan 8.250 nan 0.000 0.451 79 V N 1.849 121.741 119.914 -0.036 0.000 2.307 79 V HA -0.200 3.920 4.120 0.001 0.000 0.245 79 V C 2.410 178.475 176.094 -0.050 0.000 1.045 79 V CA 1.392 63.669 62.300 -0.037 0.000 1.024 79 V CB -0.471 31.330 31.823 -0.037 0.000 0.651 79 V HN 0.177 nan 8.190 nan 0.000 0.449 80 L N -0.118 121.050 121.223 -0.092 0.000 2.083 80 L HA -0.192 4.148 4.340 0.001 0.000 0.209 80 L C 2.592 179.456 176.870 -0.010 0.000 1.083 80 L CA 1.888 56.661 54.840 -0.111 0.000 0.752 80 L CB -0.608 41.257 42.059 -0.324 0.000 0.899 80 L HN 0.441 nan 8.230 nan 0.000 0.433 81 E N 0.805 121.004 120.200 -0.001 0.000 2.077 81 E HA -0.292 4.058 4.350 0.001 0.000 0.193 81 E C 2.233 178.842 176.600 0.015 0.000 0.989 81 E CA 1.495 57.908 56.400 0.021 0.000 0.800 81 E CB 0.120 29.825 29.700 0.009 0.000 0.746 81 E HN 0.322 nan 8.360 nan 0.000 0.452 82 K N -0.141 120.262 120.400 0.004 0.000 2.062 82 K HA -0.095 4.226 4.320 0.001 0.000 0.205 82 K C 1.842 178.450 176.600 0.014 0.000 1.051 82 K CA 1.379 57.669 56.287 0.005 0.000 0.941 82 K CB 0.104 32.602 32.500 -0.003 0.000 0.719 82 K HN 0.047 nan 8.250 nan 0.000 0.440 83 N N 0.417 119.124 118.700 0.012 0.000 2.250 83 N HA 0.021 4.762 4.740 0.001 0.000 0.181 83 N C 0.159 175.700 175.510 0.051 0.000 1.017 83 N CA 0.741 53.803 53.050 0.020 0.000 0.866 83 N CB 0.248 38.736 38.487 0.002 0.000 0.985 83 N HN 0.169 nan 8.380 nan 0.000 0.429 84 I N 2.315 122.928 120.570 0.072 0.000 2.312 84 I HA 0.265 4.435 4.170 0.001 0.000 0.290 84 I C -2.318 173.877 176.117 0.130 0.000 1.008 84 I CA -2.147 59.232 61.300 0.132 0.000 1.226 84 I CB 1.732 39.837 38.000 0.175 0.000 1.371 84 I HN -0.258 nan 8.210 nan 0.000 0.468 85 P HA -0.017 nan 4.420 nan 0.000 0.267 85 P C 0.524 177.831 177.300 0.013 0.000 1.200 85 P CA 0.040 63.189 63.100 0.081 0.000 0.772 85 P CB 0.843 32.606 31.700 0.105 0.000 0.855 86 A N 3.155 125.939 122.820 -0.060 0.000 2.024 86 A HA -0.216 4.104 4.320 0.001 0.000 0.220 86 A C 1.833 179.318 177.584 -0.164 0.000 1.164 86 A CA 1.423 53.401 52.037 -0.099 0.000 0.643 86 A CB -1.037 17.906 19.000 -0.094 0.000 0.806 86 A HN 0.687 nan 8.150 nan 0.000 0.451 87 Q N -1.613 118.023 119.800 -0.273 0.000 2.488 87 Q HA -0.039 4.302 4.340 0.001 0.000 0.211 87 Q C 0.114 175.883 176.000 -0.386 0.000 0.967 87 Q CA 0.921 56.489 55.803 -0.391 0.000 0.926 87 Q CB -0.328 28.073 28.738 -0.561 0.000 0.992 87 Q HN 0.578 nan 8.270 nan 0.000 0.506 88 F N 1.608 121.578 119.950 0.033 0.000 2.698 88 F HA 0.371 4.899 4.527 0.001 0.000 0.304 88 F C 0.381 176.212 175.800 0.052 0.000 1.108 88 F CA -0.647 57.421 58.000 0.113 0.000 1.263 88 F CB 0.487 39.543 39.000 0.093 0.000 1.013 88 F HN 0.069 nan 8.300 nan 0.000 0.532 89 R N -1.586 118.826 120.500 -0.146 0.000 2.739 89 R HA 0.432 4.773 4.340 0.001 0.000 0.271 89 R C -1.419 174.115 176.300 -1.276 0.000 1.010 89 R CA -0.981 54.666 56.100 -0.756 0.000 0.897 89 R CB 0.973 31.082 30.300 -0.319 0.000 1.236 89 R HN -0.158 nan 8.270 nan 0.000 0.466 90 D N 0.831 119.974 120.400 -2.095 0.000 2.458 90 D HA -0.040 4.601 4.640 0.001 0.000 0.243 90 D C 1.063 176.938 176.300 -0.708 0.000 1.146 90 D CA 0.470 53.557 54.000 -1.522 0.000 0.877 90 D CB 1.374 41.206 40.800 -1.613 0.000 1.176 90 D HN 0.619 nan 8.370 nan 0.000 0.461 91 S N 3.189 118.650 115.700 -0.398 0.000 2.419 91 S HA -0.154 4.316 4.470 0.001 0.000 0.233 91 S C 1.113 175.593 174.600 -0.200 0.000 1.016 91 S CA 0.560 58.619 58.200 -0.234 0.000 0.974 91 S CB -0.041 63.077 63.200 -0.138 0.000 0.786 91 S HN 0.513 nan 8.310 nan 0.000 0.492 92 N N 1.363 119.928 118.700 -0.224 0.000 2.268 92 N HA 0.123 4.864 4.740 0.001 0.000 0.204 92 N C -0.720 174.675 175.510 -0.192 0.000 1.124 92 N CA 0.438 53.393 53.050 -0.158 0.000 0.838 92 N CB 0.129 38.558 38.487 -0.098 0.000 0.994 92 N HN 0.259 nan 8.380 nan 0.000 0.489 93 D N 0.096 120.301 120.400 -0.324 0.000 3.041 93 D HA -0.182 4.459 4.640 0.001 0.000 0.220 93 D C 0.640 176.778 176.300 -0.270 0.000 1.157 93 D CA 0.763 54.600 54.000 -0.271 0.000 0.876 93 D CB -1.126 39.672 40.800 -0.004 0.000 1.107 93 D HN 0.458 nan 8.370 nan 0.000 0.422 94 Q N -1.058 118.516 119.800 -0.377 0.000 2.352 94 Q HA 0.115 4.456 4.340 0.001 0.000 0.212 94 Q C 0.770 176.710 176.000 -0.100 0.000 0.888 94 Q CA 0.378 56.099 55.803 -0.137 0.000 0.934 94 Q CB 0.882 29.613 28.738 -0.012 0.000 1.093 94 Q HN 0.600 nan 8.270 nan 0.000 0.523 95 W N -1.239 119.725 121.300 -0.560 0.000 3.118 95 W HA 0.603 5.264 4.660 0.001 0.000 0.328 95 W C -2.119 173.865 176.519 -0.892 0.000 1.239 95 W CA -0.982 56.093 57.345 -0.450 0.000 1.176 95 W CB 0.548 29.886 29.460 -0.202 0.000 1.433 95 W HN -0.245 nan 8.180 nan 0.000 0.562 96 F N 1.257 121.432 119.950 0.375 0.000 2.573 96 F HA 0.562 5.090 4.527 0.001 0.000 0.316 96 F C 0.711 176.704 175.800 0.323 0.000 1.148 96 F CA -0.823 57.301 58.000 0.206 0.000 0.940 96 F CB 2.084 41.126 39.000 0.070 0.000 1.214 96 F HN 0.527 nan 8.300 nan 0.000 0.448 97 G N 2.519 111.604 108.800 0.474 0.000 2.415 97 G HA2 0.508 4.469 3.960 0.001 0.000 0.269 97 G HA3 0.508 4.469 3.960 0.001 0.000 0.269 97 G C 0.203 175.173 174.900 0.117 0.000 1.209 97 G CA -0.378 44.896 45.100 0.290 0.000 0.835 97 G HN 0.769 nan 8.290 nan 0.000 0.534 98 L N 0.848 122.047 121.223 -0.041 0.000 2.577 98 L HA 0.277 4.618 4.340 0.001 0.000 0.225 98 L C 1.380 178.005 176.870 -0.408 0.000 1.053 98 L CA 0.608 55.340 54.840 -0.180 0.000 0.866 98 L CB 0.364 42.303 42.059 -0.201 0.000 1.132 98 L HN 0.709 nan 8.230 nan 0.000 0.486 99 T N -4.472 109.825 114.554 -0.428 0.000 2.864 99 T HA 0.443 4.794 4.350 0.001 0.000 0.299 99 T C -0.552 173.952 174.700 -0.326 0.000 1.166 99 T CA -0.528 61.321 62.100 -0.419 0.000 1.007 99 T CB 2.710 71.272 68.868 -0.509 0.000 1.219 99 T HN -0.192 nan 8.240 nan 0.000 0.506 100 T N 0.614 115.023 114.554 -0.242 0.000 2.942 100 T HA 0.788 5.139 4.350 0.001 0.000 0.289 100 T C -1.200 173.581 174.700 0.135 0.000 1.044 100 T CA -0.880 61.153 62.100 -0.112 0.000 1.023 100 T CB 0.777 69.525 68.868 -0.199 0.000 1.123 100 T HN 0.964 nan 8.240 nan 0.000 0.512 101 R N 1.133 121.744 120.500 0.185 0.000 2.707 101 R HA 0.802 5.143 4.340 0.001 0.000 0.272 101 R C -1.643 174.834 176.300 0.295 0.000 1.011 101 R CA -1.036 55.271 56.100 0.344 0.000 0.893 101 R CB 1.192 31.682 30.300 0.317 0.000 1.233 101 R HN 0.629 nan 8.270 nan 0.000 0.464 102 A N 1.823 124.861 122.820 0.363 0.000 2.317 102 A HA 0.596 4.917 4.320 0.001 0.000 0.327 102 A C -0.446 177.216 177.584 0.129 0.000 1.178 102 A CA -0.869 51.314 52.037 0.244 0.000 0.817 102 A CB 1.019 20.164 19.000 0.241 0.000 1.189 102 A HN 0.699 nan 8.150 nan 0.000 0.489 103 R N 1.912 122.512 120.500 0.167 0.000 2.204 103 R HA 0.469 4.810 4.340 0.001 0.000 0.341 103 R C -0.228 176.142 176.300 0.116 0.000 1.035 103 R CA -0.210 55.965 56.100 0.125 0.000 0.887 103 R CB 0.299 30.716 30.300 0.195 0.000 1.114 103 R HN 0.752 nan 8.270 nan 0.000 0.473 104 V N 1.923 121.749 119.914 -0.147 0.000 3.267 104 V HA 0.624 4.745 4.120 0.001 0.000 0.317 104 V C 0.052 175.891 176.094 -0.424 0.000 1.131 104 V CA -0.964 61.086 62.300 -0.418 0.000 1.031 104 V CB 1.633 32.900 31.823 -0.926 0.000 1.159 104 V HN 0.574 nan 8.190 nan 0.000 0.454 105 I N 1.271 121.512 120.570 -0.548 0.000 2.355 105 I HA 0.423 4.594 4.170 0.001 0.000 0.288 105 I C -1.117 174.643 176.117 -0.594 0.000 0.999 105 I CA -0.355 60.709 61.300 -0.392 0.000 1.163 105 I CB 1.234 39.094 38.000 -0.234 0.000 1.316 105 I HN 0.624 nan 8.210 nan 0.000 0.454 106 Y N 4.165 124.331 120.300 -0.224 0.000 2.308 106 Y HA 0.411 4.961 4.550 0.001 0.000 0.329 106 Y C 0.971 176.716 175.900 -0.257 0.000 1.111 106 Y CA -0.421 57.516 58.100 -0.271 0.000 1.179 106 Y CB 1.600 39.949 38.460 -0.184 0.000 1.201 106 Y HN 0.501 nan 8.280 nan 0.000 0.483 107 T N -1.416 113.039 114.554 -0.165 0.000 2.916 107 T HA 0.370 4.721 4.350 0.001 0.000 0.292 107 T C -0.289 174.273 174.700 -0.231 0.000 1.055 107 T CA -1.206 60.696 62.100 -0.330 0.000 1.009 107 T CB 1.579 70.174 68.868 -0.456 0.000 1.118 107 T HN 0.535 nan 8.240 nan 0.000 0.497 108 S N 0.718 116.249 115.700 -0.281 0.000 2.525 108 S HA 0.099 4.569 4.470 0.001 0.000 0.285 108 S C 1.394 175.911 174.600 -0.137 0.000 1.283 108 S CA -0.420 57.678 58.200 -0.171 0.000 1.072 108 S CB 0.299 63.398 63.200 -0.169 0.000 0.867 108 S HN 0.895 nan 8.310 nan 0.000 0.492 109 K N 3.508 123.863 120.400 -0.075 0.000 2.032 109 K HA -0.154 4.167 4.320 0.001 0.000 0.209 109 K C 0.810 177.381 176.600 -0.048 0.000 1.048 109 K CA 2.033 58.291 56.287 -0.049 0.000 0.927 109 K CB -0.145 32.350 32.500 -0.008 0.000 0.712 109 K HN 0.670 nan 8.250 nan 0.000 0.441 110 D N -0.196 120.178 120.400 -0.043 0.000 2.162 110 D HA -0.043 4.598 4.640 0.001 0.000 0.203 110 D C 1.701 177.978 176.300 -0.038 0.000 0.967 110 D CA 0.984 54.965 54.000 -0.031 0.000 0.840 110 D CB 0.157 40.944 40.800 -0.022 0.000 0.972 110 D HN 0.257 nan 8.370 nan 0.000 0.482 111 R N -0.351 120.112 120.500 -0.060 0.000 2.335 111 R HA 0.192 4.533 4.340 0.001 0.000 0.210 111 R C 1.297 177.554 176.300 -0.070 0.000 0.892 111 R CA 0.104 56.173 56.100 -0.052 0.000 1.048 111 R CB 1.298 31.569 30.300 -0.049 0.000 1.067 111 R HN 0.026 nan 8.270 nan 0.000 0.524 112 V N -1.113 118.726 119.914 -0.125 0.000 3.103 112 V HA 0.305 4.426 4.120 0.001 0.000 0.229 112 V C 0.970 176.998 176.094 -0.111 0.000 1.304 112 V CA 0.613 62.823 62.300 -0.150 0.000 1.298 112 V CB 0.642 32.233 31.823 -0.387 0.000 1.093 112 V HN 0.516 nan 8.190 nan 0.000 0.489 113 G N 1.059 109.786 108.800 -0.122 0.000 2.642 113 G HA2 -0.282 3.679 3.960 0.001 0.000 0.231 113 G HA3 -0.282 3.679 3.960 0.001 0.000 0.231 113 G C -0.237 174.584 174.900 -0.131 0.000 1.338 113 G CA 0.244 45.288 45.100 -0.093 0.000 0.883 113 G HN 0.497 nan 8.290 nan 0.000 0.570 114 K N -0.246 120.094 120.400 -0.099 0.000 2.270 114 K HA 0.523 4.844 4.320 0.001 0.000 0.276 114 K C 0.941 177.460 176.600 -0.135 0.000 1.023 114 K CA -0.500 55.714 56.287 -0.122 0.000 0.955 114 K CB 0.201 32.660 32.500 -0.068 0.000 0.975 114 K HN 0.455 nan 8.250 nan 0.000 0.471 115 L N 5.948 127.042 121.223 -0.214 0.000 2.461 115 L HA 0.190 4.531 4.340 0.001 0.000 0.272 115 L C -1.577 175.247 176.870 -0.076 0.000 1.197 115 L CA -1.702 52.985 54.840 -0.255 0.000 0.836 115 L CB 0.163 41.911 42.059 -0.517 0.000 1.105 115 L HN 0.663 nan 8.230 nan 0.000 0.477 116 P HA 0.135 nan 4.420 nan 0.000 0.274 116 P C -0.777 176.586 177.300 0.104 0.000 1.231 116 P CA -0.559 62.589 63.100 0.080 0.000 0.790 116 P CB 0.792 32.568 31.700 0.125 0.000 0.951 117 A N 1.135 124.003 122.820 0.080 0.000 2.540 117 A HA 0.394 4.715 4.320 0.001 0.000 0.239 117 A C 1.463 179.102 177.584 0.091 0.000 1.061 117 A CA 0.895 52.980 52.037 0.080 0.000 0.758 117 A CB -1.370 17.666 19.000 0.060 0.000 0.991 117 A HN 0.946 nan 8.150 nan 0.000 0.502 118 G N 0.829 109.680 108.800 0.086 0.000 2.213 118 G HA2 -0.226 3.735 3.960 0.001 0.000 0.236 118 G HA3 -0.226 3.735 3.960 0.001 0.000 0.236 118 G C 0.208 175.149 174.900 0.068 0.000 0.991 118 G CA 0.180 45.316 45.100 0.060 0.000 0.629 118 G HN 1.164 nan 8.290 nan 0.000 0.517 119 F N 2.339 122.272 119.950 -0.029 0.000 2.572 119 F HA 0.493 5.021 4.527 0.001 0.000 0.370 119 F C 0.575 176.309 175.800 -0.110 0.000 1.103 119 F CA 0.857 58.825 58.000 -0.054 0.000 1.286 119 F CB 0.721 39.685 39.000 -0.061 0.000 1.105 119 F HN 0.231 nan 8.300 nan 0.000 0.583 120 D N 3.076 123.298 120.400 -0.296 0.000 2.477 120 D HA 0.216 4.857 4.640 0.001 0.000 0.234 120 D C 0.386 176.539 176.300 -0.245 0.000 1.048 120 D CA -0.474 53.400 54.000 -0.211 0.000 0.959 120 D CB 0.884 41.615 40.800 -0.114 0.000 1.408 120 D HN 0.419 nan 8.370 nan 0.000 0.496 121 Y N 0.576 120.886 120.300 0.017 0.000 2.139 121 Y HA -0.177 4.374 4.550 0.002 0.000 0.282 121 Y C 2.082 177.940 175.900 -0.070 0.000 1.179 121 Y CA 1.059 59.170 58.100 0.017 0.000 1.161 121 Y CB -0.582 37.853 38.460 -0.042 0.000 0.970 121 Y HN 0.331 nan 8.280 nan 0.000 0.511 122 L N -0.227 120.924 121.223 -0.119 0.000 2.127 122 L HA -0.261 4.079 4.340 0.001 0.000 0.211 122 L C 1.816 178.697 176.870 0.017 0.000 1.089 122 L CA 1.272 56.018 54.840 -0.157 0.000 0.757 122 L CB -0.503 41.380 42.059 -0.294 0.000 0.899 122 L HN 0.284 nan 8.230 nan 0.000 0.434 123 D N 0.093 120.376 120.400 -0.195 0.000 2.263 123 D HA -0.132 4.509 4.640 0.001 0.000 0.208 123 D C 2.259 178.565 176.300 0.011 0.000 0.971 123 D CA 0.996 54.831 54.000 -0.274 0.000 0.867 123 D CB -0.006 40.184 40.800 -1.018 0.000 0.929 123 D HN 0.370 nan 8.370 nan 0.000 0.492 124 L N 0.491 121.770 121.223 0.093 0.000 2.456 124 L HA -0.073 4.268 4.340 0.001 0.000 0.224 124 L C 2.171 179.154 176.870 0.189 0.000 1.148 124 L CA 0.447 55.363 54.840 0.125 0.000 0.825 124 L CB -0.215 41.972 42.059 0.215 0.000 0.937 124 L HN -0.047 nan 8.230 nan 0.000 0.450 125 A N -0.694 122.255 122.820 0.216 0.000 2.251 125 A HA 0.053 4.374 4.320 0.001 0.000 0.209 125 A C 0.894 178.523 177.584 0.076 0.000 1.187 125 A CA -0.028 52.063 52.037 0.090 0.000 0.823 125 A CB -0.097 18.962 19.000 0.099 0.000 0.846 125 A HN 0.189 nan 8.150 nan 0.000 0.486 126 K N 0.828 121.299 120.400 0.118 0.000 2.295 126 K HA 0.174 4.495 4.320 0.001 0.000 0.270 126 K C -1.703 174.850 176.600 -0.078 0.000 1.011 126 K CA -1.601 54.685 56.287 -0.001 0.000 0.953 126 K CB 0.805 33.276 32.500 -0.048 0.000 0.956 126 K HN 0.015 nan 8.250 nan 0.000 0.477 127 P HA -0.227 nan 4.420 nan 0.000 0.220 127 P C 0.645 177.841 177.300 -0.173 0.000 1.148 127 P CA 1.316 64.351 63.100 -0.108 0.000 0.803 127 P CB 0.125 31.771 31.700 -0.090 0.000 0.782 128 E N -0.181 119.818 120.200 -0.335 0.000 2.333 128 E HA -0.191 4.160 4.350 0.001 0.000 0.198 128 E C 0.739 177.065 176.600 -0.457 0.000 1.007 128 E CA 1.027 57.165 56.400 -0.437 0.000 0.845 128 E CB -1.013 28.342 29.700 -0.574 0.000 0.766 128 E HN 0.451 nan 8.360 nan 0.000 0.507 129 Y N 1.172 121.452 120.300 -0.032 0.000 2.571 129 Y HA 0.232 4.783 4.550 0.001 0.000 0.275 129 Y C 0.794 176.690 175.900 -0.007 0.000 1.179 129 Y CA -0.757 57.315 58.100 -0.047 0.000 1.242 129 Y CB 0.337 38.679 38.460 -0.197 0.000 1.126 129 Y HN -0.171 nan 8.280 nan 0.000 0.524 130 K N 1.048 121.489 120.400 0.068 0.000 2.472 130 K HA 0.133 4.454 4.320 0.001 0.000 0.280 130 K C 1.241 177.888 176.600 0.079 0.000 1.028 130 K CA 1.224 57.541 56.287 0.051 0.000 1.045 130 K CB 0.040 32.543 32.500 0.005 0.000 0.902 130 K HN 0.570 nan 8.250 nan 0.000 0.478 131 G N 3.632 112.482 108.800 0.084 0.000 2.162 131 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 131 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 131 G C 0.409 175.380 174.900 0.118 0.000 0.976 131 G CA 0.736 45.894 45.100 0.096 0.000 0.655 131 G HN 0.731 nan 8.290 nan 0.000 0.533 132 K N -0.682 119.814 120.400 0.160 0.000 2.402 132 K HA 0.427 4.748 4.320 0.001 0.000 0.204 132 K C 0.170 176.921 176.600 0.251 0.000 1.056 132 K CA 0.101 56.521 56.287 0.223 0.000 1.069 132 K CB 1.662 34.375 32.500 0.354 0.000 0.888 132 K HN 0.247 nan 8.250 nan 0.000 0.546 133 V N 1.228 121.247 119.914 0.175 0.000 2.495 133 V HA 0.266 4.387 4.120 0.001 0.000 0.298 133 V C -0.371 175.792 176.094 0.114 0.000 1.031 133 V CA -0.989 61.411 62.300 0.168 0.000 0.871 133 V CB 1.742 33.645 31.823 0.133 0.000 0.988 133 V HN 0.129 nan 8.190 nan 0.000 0.432 134 c N 4.714 123.381 118.600 0.112 0.000 2.351 134 c HA 0.841 5.411 4.570 0.001 0.000 0.326 134 c C -0.060 174.105 174.090 0.124 0.000 1.272 134 c CA -0.429 55.943 56.329 0.071 0.000 1.650 134 c CB 1.051 43.574 42.510 0.021 0.000 2.257 134 c HN 0.702 nan 8.230 nan 0.000 0.505 135 V N 4.827 124.827 119.914 0.144 0.000 2.760 135 V HA 0.535 4.656 4.120 0.001 0.000 0.309 135 V C 0.168 176.376 176.094 0.189 0.000 1.077 135 V CA -0.879 61.550 62.300 0.215 0.000 0.910 135 V CB 1.785 33.831 31.823 0.372 0.000 1.008 135 V HN 0.983 nan 8.190 nan 0.000 0.424 136 R N 1.811 122.406 120.500 0.158 0.000 2.893 136 R HA 0.321 4.662 4.340 0.001 0.000 0.279 136 R C 0.613 177.028 176.300 0.192 0.000 1.076 136 R CA 0.006 56.184 56.100 0.130 0.000 1.203 136 R CB 0.230 30.590 30.300 0.100 0.000 1.137 136 R HN 0.676 nan 8.270 nan 0.000 0.541 137 S N -0.539 115.252 115.700 0.151 0.000 2.715 137 S HA -0.052 4.419 4.470 0.001 0.000 0.318 137 S C 1.499 176.201 174.600 0.170 0.000 1.242 137 S CA 0.285 58.593 58.200 0.181 0.000 1.044 137 S CB 0.099 63.365 63.200 0.109 0.000 0.760 137 S HN 0.706 nan 8.310 nan 0.000 0.501 138 G N 4.295 113.235 108.800 0.234 0.000 2.498 138 G HA2 -0.131 3.829 3.960 0.001 0.000 0.219 138 G HA3 -0.131 3.829 3.960 0.001 0.000 0.219 138 G C 1.216 176.115 174.900 -0.002 0.000 1.119 138 G CA 0.399 45.458 45.100 -0.068 0.000 0.766 138 G HN 0.798 nan 8.290 nan 0.000 0.552 139 K N 0.362 120.786 120.400 0.040 0.000 2.426 139 K HA 0.048 4.369 4.320 0.001 0.000 0.193 139 K C 0.825 177.423 176.600 -0.004 0.000 1.028 139 K CA -0.425 55.868 56.287 0.010 0.000 1.047 139 K CB 0.108 32.633 32.500 0.041 0.000 0.821 139 K HN 0.248 nan 8.250 nan 0.000 0.513 140 N N 1.539 120.235 118.700 -0.007 0.000 2.458 140 N HA -0.074 4.666 4.740 0.001 0.000 0.258 140 N C 0.914 176.388 175.510 -0.060 0.000 1.219 140 N CA 0.270 53.300 53.050 -0.033 0.000 0.902 140 N CB 1.163 39.638 38.487 -0.019 0.000 1.076 140 N HN 0.064 nan 8.380 nan 0.000 0.455 141 S N 3.946 119.606 115.700 -0.067 0.000 2.399 141 S HA -0.163 4.308 4.470 0.001 0.000 0.231 141 S C 1.511 176.162 174.600 0.086 0.000 1.022 141 S CA 0.744 58.979 58.200 0.059 0.000 0.983 141 S CB -0.465 62.730 63.200 -0.008 0.000 0.803 141 S HN 0.672 nan 8.310 nan 0.000 0.480 142 Y N 2.818 123.137 120.300 0.031 0.000 2.181 142 Y HA 0.016 4.567 4.550 0.001 0.000 0.288 142 Y C 2.602 178.387 175.900 -0.191 0.000 1.146 142 Y CA 0.501 58.605 58.100 0.007 0.000 1.164 142 Y CB -1.199 37.307 38.460 0.077 0.000 0.982 142 Y HN 0.289 nan 8.280 nan 0.000 0.515 143 N N -0.186 118.424 118.700 -0.149 0.000 2.106 143 N HA -0.125 4.616 4.740 0.001 0.000 0.188 143 N C 2.057 176.918 175.510 -1.082 0.000 1.029 143 N CA 1.389 54.028 53.050 -0.685 0.000 0.848 143 N CB -0.679 37.483 38.487 -0.542 0.000 1.007 143 N HN 0.168 nan 8.380 nan 0.000 0.423 144 V N 0.755 120.343 119.914 -0.542 0.000 2.407 144 V HA -0.147 3.973 4.120 0.001 0.000 0.248 144 V C 2.234 178.113 176.094 -0.358 0.000 1.055 144 V CA 1.465 63.479 62.300 -0.476 0.000 1.049 144 V CB -0.607 30.819 31.823 -0.661 0.000 0.662 144 V HN 0.252 nan 8.190 nan 0.000 0.455 145 S N -0.032 115.595 115.700 -0.122 0.000 2.402 145 S HA -0.117 4.354 4.470 0.001 0.000 0.229 145 S C 1.853 176.324 174.600 -0.216 0.000 1.021 145 S CA 1.446 59.669 58.200 0.037 0.000 0.974 145 S CB -0.312 63.023 63.200 0.225 0.000 0.800 145 S HN 0.482 nan 8.310 nan 0.000 0.484 146 L N 1.378 122.235 121.223 -0.611 0.000 2.017 146 L HA 0.009 4.350 4.340 0.001 0.000 0.208 146 L C 1.752 178.350 176.870 -0.453 0.000 1.073 146 L CA 1.828 56.069 54.840 -0.998 0.000 0.745 146 L CB -0.879 40.584 42.059 -0.994 0.000 0.894 146 L HN 0.351 nan 8.230 nan 0.000 0.432 147 F N -0.455 119.337 119.950 -0.262 0.000 2.234 147 F HA -0.142 4.386 4.527 0.001 0.000 0.299 147 F C 2.477 178.190 175.800 -0.145 0.000 1.087 147 F CA 0.338 58.243 58.000 -0.158 0.000 1.340 147 F CB -0.672 38.253 39.000 -0.125 0.000 1.031 147 F HN 0.259 nan 8.300 nan 0.000 0.500 148 A N 0.615 123.434 122.820 -0.003 0.000 1.902 148 A HA -0.113 4.208 4.320 0.001 0.000 0.217 148 A C 2.400 179.933 177.584 -0.084 0.000 1.181 148 A CA 1.633 53.655 52.037 -0.026 0.000 0.623 148 A CB -1.097 17.910 19.000 0.011 0.000 0.818 148 A HN 0.319 nan 8.150 nan 0.000 0.443 149 A N -0.498 122.254 122.820 -0.113 0.000 1.933 149 A HA -0.129 4.192 4.320 0.001 0.000 0.218 149 A C 2.243 179.614 177.584 -0.354 0.000 1.175 149 A CA 1.819 53.724 52.037 -0.220 0.000 0.628 149 A CB -0.556 18.417 19.000 -0.044 0.000 0.814 149 A HN 0.541 nan 8.150 nan 0.000 0.444 150 M N -0.752 118.761 119.600 -0.146 0.000 2.159 150 M HA -0.079 4.402 4.480 0.001 0.000 0.263 150 M C 2.015 178.274 176.300 -0.070 0.000 1.063 150 M CA 1.347 56.623 55.300 -0.041 0.000 1.110 150 M CB -0.514 32.159 32.600 0.121 0.000 1.374 150 M HN 0.389 nan 8.290 nan 0.000 0.411 151 I N -0.012 120.523 120.570 -0.058 0.000 2.226 151 I HA -0.278 3.893 4.170 0.001 0.000 0.245 151 I C 2.454 178.489 176.117 -0.136 0.000 1.100 151 I CA 1.322 62.594 61.300 -0.046 0.000 1.374 151 I CB -0.364 37.619 38.000 -0.027 0.000 1.057 151 I HN 0.283 nan 8.210 nan 0.000 0.413 152 E N 0.426 120.470 120.200 -0.261 0.000 2.077 152 E HA -0.243 4.108 4.350 0.001 0.000 0.193 152 E C 2.171 178.548 176.600 -0.372 0.000 0.989 152 E CA 1.586 57.794 56.400 -0.320 0.000 0.800 152 E CB -0.005 29.441 29.700 -0.423 0.000 0.746 152 E HN 0.483 nan 8.360 nan 0.000 0.452 153 H N -1.851 116.923 119.070 -0.493 0.000 2.403 153 H HA 0.007 4.564 4.556 0.001 0.000 0.298 153 H C 1.076 176.035 175.328 -0.614 0.000 1.059 153 H CA 1.439 56.987 56.048 -0.832 0.000 1.363 153 H CB -0.004 28.757 29.762 -1.668 0.000 1.410 153 H HN 0.393 nan 8.280 nan 0.000 0.528 154 Y N -0.710 119.619 120.300 0.048 0.000 2.432 154 Y HA 0.368 4.919 4.550 0.001 0.000 0.252 154 Y C 1.305 177.218 175.900 0.023 0.000 1.097 154 Y CA -0.007 58.120 58.100 0.045 0.000 1.250 154 Y CB 1.331 39.812 38.460 0.035 0.000 1.245 154 Y HN 0.248 nan 8.280 nan 0.000 0.522 155 G N 1.152 110.015 108.800 0.106 0.000 2.746 155 G HA2 -0.273 3.688 3.960 0.001 0.000 0.685 155 G HA3 -0.273 3.688 3.960 0.001 0.000 0.685 155 G C 0.077 175.021 174.900 0.073 0.000 1.350 155 G CA -0.154 44.986 45.100 0.067 0.000 0.837 155 G HN 0.187 nan 8.290 nan 0.000 0.564 156 I N 0.339 120.935 120.570 0.043 0.000 2.353 156 I HA 0.040 4.211 4.170 0.001 0.000 0.248 156 I C 2.420 178.561 176.117 0.039 0.000 1.119 156 I CA 2.429 63.750 61.300 0.035 0.000 1.417 156 I CB -0.175 37.836 38.000 0.018 0.000 1.078 156 I HN 0.732 nan 8.210 nan 0.000 0.421 157 E N 0.117 120.341 120.200 0.040 0.000 2.047 157 E HA -0.200 4.151 4.350 0.001 0.000 0.191 157 E C 1.970 178.596 176.600 0.044 0.000 0.987 157 E CA 0.904 57.325 56.400 0.034 0.000 0.799 157 E CB -0.069 29.648 29.700 0.029 0.000 0.752 157 E HN 0.287 nan 8.360 nan 0.000 0.449 158 K N 0.234 120.672 120.400 0.064 0.000 2.155 158 K HA -0.020 4.301 4.320 0.001 0.000 0.203 158 K C 2.161 178.817 176.600 0.094 0.000 1.052 158 K CA 0.954 57.279 56.287 0.063 0.000 0.948 158 K CB -0.356 32.181 32.500 0.062 0.000 0.728 158 K HN 0.102 nan 8.250 nan 0.000 0.448 159 T N 1.344 115.969 114.554 0.118 0.000 2.821 159 T HA -0.104 4.246 4.350 0.001 0.000 0.267 159 T C 1.912 176.675 174.700 0.106 0.000 1.046 159 T CA 1.229 63.417 62.100 0.146 0.000 1.139 159 T CB 0.043 68.983 68.868 0.120 0.000 0.871 159 T HN 0.271 nan 8.240 nan 0.000 0.454 160 K N 1.094 121.520 120.400 0.044 0.000 2.057 160 K HA -0.026 4.294 4.320 0.001 0.000 0.207 160 K C 2.495 179.094 176.600 -0.002 0.000 1.049 160 K CA 1.202 57.488 56.287 -0.001 0.000 0.931 160 K CB -0.298 32.200 32.500 -0.003 0.000 0.714 160 K HN 0.270 nan 8.250 nan 0.000 0.440 161 A N 0.802 123.638 122.820 0.026 0.000 1.933 161 A HA -0.169 4.152 4.320 0.001 0.000 0.218 161 A C 1.972 179.570 177.584 0.024 0.000 1.175 161 A CA 1.383 53.429 52.037 0.016 0.000 0.628 161 A CB -0.817 18.197 19.000 0.022 0.000 0.814 161 A HN 0.553 nan 8.150 nan 0.000 0.444 162 F N 0.752 120.662 119.950 -0.066 0.000 2.095 162 F HA -0.164 4.363 4.527 0.001 0.000 0.298 162 F C 1.815 177.573 175.800 -0.070 0.000 1.104 162 F CA 1.829 59.788 58.000 -0.069 0.000 1.232 162 F CB -0.427 38.526 39.000 -0.077 0.000 0.987 162 F HN 0.140 nan 8.300 nan 0.000 0.475 163 L N 0.089 121.084 121.223 -0.380 0.000 2.083 163 L HA -0.185 4.156 4.340 0.001 0.000 0.209 163 L C 2.402 179.151 176.870 -0.202 0.000 1.083 163 L CA 1.604 56.170 54.840 -0.457 0.000 0.752 163 L CB -0.767 41.077 42.059 -0.359 0.000 0.899 163 L HN 0.209 nan 8.230 nan 0.000 0.433 164 E N -0.031 120.086 120.200 -0.140 0.000 2.077 164 E HA -0.168 4.183 4.350 0.001 0.000 0.193 164 E C 2.236 178.763 176.600 -0.121 0.000 0.989 164 E CA 1.108 57.451 56.400 -0.095 0.000 0.800 164 E CB -0.294 29.367 29.700 -0.065 0.000 0.746 164 E HN 0.546 nan 8.360 nan 0.000 0.452 165 G N 1.177 109.890 108.800 -0.145 0.000 2.408 165 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 165 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 165 G C 1.546 176.356 174.900 -0.150 0.000 1.150 165 G CA 0.358 45.385 45.100 -0.121 0.000 0.776 165 G HN 0.119 nan 8.290 nan 0.000 0.542 166 L N 0.877 121.929 121.223 -0.286 0.000 2.017 166 L HA 0.069 4.409 4.340 0.001 0.000 0.208 166 L C 2.640 179.445 176.870 -0.107 0.000 1.073 166 L CA 2.432 57.144 54.840 -0.212 0.000 0.745 166 L CB -0.528 41.283 42.059 -0.413 0.000 0.894 166 L HN 0.232 nan 8.230 nan 0.000 0.432 167 K N -0.581 119.724 120.400 -0.159 0.000 2.063 167 K HA -0.189 4.132 4.320 0.001 0.000 0.208 167 K C 1.936 178.417 176.600 -0.198 0.000 1.048 167 K CA 1.446 57.516 56.287 -0.362 0.000 0.928 167 K CB -0.280 32.009 32.500 -0.352 0.000 0.713 167 K HN 0.448 nan 8.250 nan 0.000 0.442 168 A N 1.233 123.971 122.820 -0.136 0.000 2.019 168 A HA -0.131 4.190 4.320 0.001 0.000 0.219 168 A C 1.457 179.008 177.584 -0.054 0.000 1.164 168 A CA 1.591 53.568 52.037 -0.100 0.000 0.644 168 A CB -0.349 18.599 19.000 -0.086 0.000 0.805 168 A HN 0.392 nan 8.150 nan 0.000 0.449 169 N N -0.374 118.308 118.700 -0.030 0.000 2.336 169 N HA 0.175 4.916 4.740 0.001 0.000 0.189 169 N C -0.019 175.527 175.510 0.060 0.000 1.113 169 N CA 0.046 53.112 53.050 0.027 0.000 0.858 169 N CB -0.152 38.367 38.487 0.053 0.000 0.970 169 N HN 0.443 nan 8.380 nan 0.000 0.471 170 L N 0.514 121.767 121.223 0.049 0.000 2.453 170 L HA 0.101 4.442 4.340 0.001 0.000 0.272 170 L C 1.457 178.426 176.870 0.165 0.000 1.182 170 L CA -0.399 54.491 54.840 0.084 0.000 0.858 170 L CB 0.681 42.761 42.059 0.035 0.000 1.120 170 L HN 0.048 nan 8.230 nan 0.000 0.474 171 A N 4.530 127.400 122.820 0.084 0.000 2.072 171 A HA 0.052 4.373 4.320 0.001 0.000 0.216 171 A C 0.816 178.383 177.584 -0.028 0.000 1.156 171 A CA 0.664 52.746 52.037 0.075 0.000 0.701 171 A CB -0.016 19.005 19.000 0.035 0.000 0.816 171 A HN 0.873 nan 8.150 nan 0.000 0.458 172 R N -1.519 118.803 120.500 -0.297 0.000 2.716 172 R HA 0.452 4.793 4.340 0.001 0.000 0.271 172 R C -0.810 174.803 176.300 -1.144 0.000 1.028 172 R CA -0.881 54.701 56.100 -0.863 0.000 0.883 172 R CB 0.616 30.649 30.300 -0.446 0.000 1.250 172 R HN -0.023 nan 8.270 nan 0.000 0.465 173 K N 1.804 121.300 120.400 -1.506 0.000 2.511 173 K HA 0.093 4.414 4.320 0.001 0.000 0.280 173 K C -2.024 174.386 176.600 -0.317 0.000 1.008 173 K CA -0.976 54.893 56.287 -0.696 0.000 1.050 173 K CB 0.313 32.589 32.500 -0.373 0.000 0.889 173 K HN 0.309 nan 8.250 nan 0.000 0.484 174 P HA -0.122 nan 4.420 nan 0.000 0.260 174 P C -1.422 175.862 177.300 -0.027 0.000 1.172 174 P CA 0.644 63.730 63.100 -0.024 0.000 0.760 174 P CB 0.378 32.146 31.700 0.113 0.000 0.773 175 Q N 2.357 122.138 119.800 -0.032 0.000 2.426 175 Q HA 0.601 4.942 4.340 0.001 0.000 0.278 175 Q C -0.291 175.694 176.000 -0.026 0.000 1.007 175 Q CA -0.888 54.896 55.803 -0.033 0.000 0.850 175 Q CB 1.524 30.221 28.738 -0.068 0.000 1.427 175 Q HN 0.593 nan 8.270 nan 0.000 0.391 176 G N 0.081 108.873 108.800 -0.014 0.000 2.782 176 G HA2 0.110 4.071 3.960 0.001 0.000 0.228 176 G HA3 0.110 4.071 3.960 0.001 0.000 0.228 176 G C -0.010 174.892 174.900 0.003 0.000 1.372 176 G CA -0.278 44.814 45.100 -0.013 0.000 0.862 176 G HN 1.179 nan 8.290 nan 0.000 0.547 177 G N -2.118 106.678 108.800 -0.006 0.000 2.702 177 G HA2 0.537 4.498 3.960 0.001 0.000 0.254 177 G HA3 0.537 4.498 3.960 0.001 0.000 0.254 177 G C 0.592 175.467 174.900 -0.041 0.000 1.380 177 G CA 0.912 46.005 45.100 -0.012 0.000 1.042 177 G HN 0.587 nan 8.290 nan 0.000 0.557 178 D N -0.501 119.832 120.400 -0.110 0.000 2.117 178 D HA -0.057 4.584 4.640 0.001 0.000 0.197 178 D C 2.633 178.864 176.300 -0.114 0.000 0.987 178 D CA 0.779 54.723 54.000 -0.093 0.000 0.829 178 D CB 0.017 40.735 40.800 -0.138 0.000 0.961 178 D HN 0.317 nan 8.370 nan 0.000 0.460 179 R N 0.276 120.668 120.500 -0.181 0.000 2.096 179 R HA -0.109 4.232 4.340 0.001 0.000 0.235 179 R C 1.797 178.141 176.300 0.073 0.000 1.127 179 R CA 1.226 57.335 56.100 0.014 0.000 0.968 179 R CB -0.214 30.146 30.300 0.101 0.000 0.861 179 R HN 0.123 nan 8.270 nan 0.000 0.440 180 D N 0.247 120.643 120.400 -0.008 0.000 2.178 180 D HA -0.147 4.493 4.640 0.001 0.000 0.201 180 D C 1.759 177.943 176.300 -0.194 0.000 0.980 180 D CA 1.013 54.929 54.000 -0.139 0.000 0.842 180 D CB 0.211 40.957 40.800 -0.089 0.000 0.948 180 D HN 0.096 nan 8.370 nan 0.000 0.472 181 Q N -0.221 119.516 119.800 -0.106 0.000 2.172 181 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 181 Q C 2.439 178.367 176.000 -0.120 0.000 0.964 181 Q CA 0.571 56.324 55.803 -0.084 0.000 0.855 181 Q CB -0.481 28.260 28.738 0.004 0.000 0.918 181 Q HN 0.309 nan 8.270 nan 0.000 0.444 182 V N 1.547 121.380 119.914 -0.134 0.000 2.548 182 V HA -0.192 3.929 4.120 0.001 0.000 0.249 182 V C 2.436 178.391 176.094 -0.232 0.000 1.055 182 V CA 1.594 63.806 62.300 -0.147 0.000 1.065 182 V CB -0.543 31.179 31.823 -0.168 0.000 0.681 182 V HN 0.331 nan 8.190 nan 0.000 0.462 183 K N 0.662 120.757 120.400 -0.509 0.000 2.063 183 K HA -0.216 4.105 4.320 0.001 0.000 0.208 183 K C 2.182 178.439 176.600 -0.572 0.000 1.048 183 K CA 1.696 57.345 56.287 -1.063 0.000 0.928 183 K CB -0.307 31.119 32.500 -1.790 0.000 0.713 183 K HN 0.437 nan 8.250 nan 0.000 0.442 184 A N 1.257 123.849 122.820 -0.379 0.000 1.933 184 A HA -0.123 4.198 4.320 0.001 0.000 0.218 184 A C 2.058 179.538 177.584 -0.173 0.000 1.175 184 A CA 1.345 53.239 52.037 -0.240 0.000 0.628 184 A CB -0.488 18.408 19.000 -0.173 0.000 0.814 184 A HN 0.344 nan 8.150 nan 0.000 0.444 185 I N -0.399 120.080 120.570 -0.152 0.000 2.179 185 I HA -0.270 3.900 4.170 0.001 0.000 0.242 185 I C 2.606 178.657 176.117 -0.110 0.000 1.088 185 I CA 1.732 62.966 61.300 -0.109 0.000 1.357 185 I CB -0.272 37.675 38.000 -0.088 0.000 1.051 185 I HN 0.324 nan 8.210 nan 0.000 0.409 186 K N 1.474 121.794 120.400 -0.134 0.000 2.074 186 K HA -0.227 4.093 4.320 0.001 0.000 0.209 186 K C 1.651 178.189 176.600 -0.103 0.000 1.048 186 K CA 1.824 58.051 56.287 -0.100 0.000 0.926 186 K CB -0.109 32.326 32.500 -0.108 0.000 0.713 186 K HN 0.437 nan 8.250 nan 0.000 0.444 187 E N -1.253 118.857 120.200 -0.150 0.000 2.481 187 E HA 0.007 4.358 4.350 0.001 0.000 0.195 187 E C 0.751 177.301 176.600 -0.083 0.000 1.047 187 E CA 0.431 56.760 56.400 -0.119 0.000 0.867 187 E CB 0.156 29.763 29.700 -0.156 0.000 0.858 187 E HN 0.634 nan 8.360 nan 0.000 0.513 188 G N 1.106 109.859 108.800 -0.078 0.000 2.157 188 G HA2 -0.289 3.672 3.960 0.001 0.000 0.239 188 G HA3 -0.289 3.672 3.960 0.001 0.000 0.239 188 G C 0.852 175.726 174.900 -0.044 0.000 0.982 188 G CA 0.271 45.340 45.100 -0.053 0.000 0.650 188 G HN 0.280 nan 8.290 nan 0.000 0.527 189 I N -0.306 120.227 120.570 -0.061 0.000 2.315 189 I HA 0.017 4.188 4.170 0.001 0.000 0.248 189 I C 1.387 177.491 176.117 -0.022 0.000 1.117 189 I CA 1.337 62.608 61.300 -0.049 0.000 1.404 189 I CB -0.112 37.839 38.000 -0.080 0.000 1.071 189 I HN 0.398 nan 8.210 nan 0.000 0.419 190 c N -0.530 118.055 118.600 -0.024 0.000 3.236 190 c HA 0.317 4.888 4.570 0.001 0.000 0.312 190 c C 0.378 174.463 174.090 -0.008 0.000 1.374 190 c CA -0.658 55.682 56.329 0.018 0.000 1.455 190 c CB 1.883 44.410 42.510 0.029 0.000 1.834 190 c HN 0.291 nan 8.230 nan 0.000 0.460 191 D N -1.142 119.271 120.400 0.021 0.000 2.454 191 D HA 0.213 4.853 4.640 0.001 0.000 0.214 191 D C -0.884 175.151 176.300 -0.443 0.000 1.088 191 D CA 0.873 54.768 54.000 -0.175 0.000 0.855 191 D CB 0.317 41.020 40.800 -0.162 0.000 1.025 191 D HN 0.574 nan 8.370 nan 0.000 0.502 192 Y N 0.068 120.348 120.300 -0.034 0.000 2.457 192 Y HA 0.485 5.036 4.550 0.001 0.000 0.343 192 Y C 0.139 176.043 175.900 0.008 0.000 0.994 192 Y CA -1.188 56.880 58.100 -0.054 0.000 1.031 192 Y CB 2.129 40.529 38.460 -0.100 0.000 1.246 192 Y HN -0.264 nan 8.280 nan 0.000 0.449 193 S N 2.052 117.856 115.700 0.173 0.000 2.618 193 S HA 0.821 5.292 4.470 0.001 0.000 0.277 193 S C -1.364 173.349 174.600 0.188 0.000 1.138 193 S CA -0.856 57.455 58.200 0.184 0.000 0.844 193 S CB 1.544 64.841 63.200 0.162 0.000 1.127 193 S HN 0.527 nan 8.310 nan 0.000 0.474 194 I N 1.218 121.908 120.570 0.201 0.000 2.377 194 I HA 0.747 4.918 4.170 0.001 0.000 0.293 194 I C 0.616 176.852 176.117 0.198 0.000 0.987 194 I CA -0.366 61.041 61.300 0.178 0.000 1.185 194 I CB 1.682 39.811 38.000 0.215 0.000 1.341 194 I HN 1.034 nan 8.210 nan 0.000 0.455 195 G N 4.082 112.983 108.800 0.169 0.000 2.576 195 G HA2 0.280 4.241 3.960 0.001 0.000 0.290 195 G HA3 0.280 4.241 3.960 0.001 0.000 0.290 195 G C -1.609 173.379 174.900 0.147 0.000 1.442 195 G CA -0.718 44.536 45.100 0.257 0.000 0.792 195 G HN 0.415 nan 8.290 nan 0.000 0.491 196 N N 0.106 118.888 118.700 0.136 0.000 2.525 196 N HA 0.281 5.022 4.740 0.001 0.000 0.271 196 N C 1.863 177.284 175.510 -0.148 0.000 1.194 196 N CA 0.264 53.230 53.050 -0.141 0.000 0.964 196 N CB 1.749 39.908 38.487 -0.547 0.000 1.126 196 N HN 0.555 nan 8.380 nan 0.000 0.452 197 S N 1.501 117.130 115.700 -0.118 0.000 2.356 197 S HA -0.236 4.235 4.470 0.001 0.000 0.223 197 S C 1.837 176.521 174.600 0.140 0.000 1.032 197 S CA 1.369 59.561 58.200 -0.013 0.000 1.005 197 S CB -0.913 62.435 63.200 0.247 0.000 0.867 197 S HN 0.747 nan 8.310 nan 0.000 0.449 198 Y N 0.342 120.744 120.300 0.171 0.000 2.333 198 Y HA 0.053 4.603 4.550 0.001 0.000 0.290 198 Y C 2.079 178.097 175.900 0.197 0.000 1.144 198 Y CA 0.380 58.593 58.100 0.188 0.000 1.228 198 Y CB -1.382 37.061 38.460 -0.028 0.000 0.985 198 Y HN 0.223 nan 8.280 nan 0.000 0.542 199 Y N -1.075 119.133 120.300 -0.153 0.000 2.274 199 Y HA -0.280 4.271 4.550 0.001 0.000 0.290 199 Y C 2.444 178.428 175.900 0.140 0.000 1.145 199 Y CA 1.521 59.646 58.100 0.041 0.000 1.203 199 Y CB -0.654 37.770 38.460 -0.059 0.000 0.984 199 Y HN 0.239 nan 8.280 nan 0.000 0.533 200 Y N 0.267 120.669 120.300 0.170 0.000 2.181 200 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 200 Y C 2.510 178.527 175.900 0.194 0.000 1.146 200 Y CA 1.315 59.471 58.100 0.093 0.000 1.164 200 Y CB -0.573 37.900 38.460 0.023 0.000 0.982 200 Y HN 0.072 nan 8.280 nan 0.000 0.515 201 G N 0.088 109.116 108.800 0.380 0.000 2.402 201 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 201 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 201 G C 1.651 176.549 174.900 -0.004 0.000 1.162 201 G CA 0.713 45.760 45.100 -0.089 0.000 0.777 201 G HN 0.174 nan 8.290 nan 0.000 0.539 202 K N 0.188 120.751 120.400 0.270 0.000 2.057 202 K HA 0.050 4.371 4.320 0.001 0.000 0.207 202 K C 2.525 179.191 176.600 0.110 0.000 1.049 202 K CA 0.914 57.381 56.287 0.301 0.000 0.931 202 K CB -0.503 32.277 32.500 0.466 0.000 0.714 202 K HN 0.372 nan 8.250 nan 0.000 0.440 203 M N 0.330 119.943 119.600 0.022 0.000 2.132 203 M HA -0.104 4.377 4.480 0.001 0.000 0.263 203 M C 2.220 178.400 176.300 -0.200 0.000 1.065 203 M CA 1.291 56.505 55.300 -0.143 0.000 1.122 203 M CB -0.338 32.165 32.600 -0.162 0.000 1.365 203 M HN 0.009 nan 8.290 nan 0.000 0.411 204 L N -0.133 120.961 121.223 -0.215 0.000 2.131 204 L HA -0.231 4.110 4.340 0.001 0.000 0.210 204 L C 1.543 178.346 176.870 -0.112 0.000 1.092 204 L CA 0.883 55.603 54.840 -0.200 0.000 0.759 204 L CB -0.591 41.335 42.059 -0.222 0.000 0.903 204 L HN 0.257 nan 8.230 nan 0.000 0.435 205 D N -1.016 119.352 120.400 -0.052 0.000 2.347 205 D HA -0.045 4.596 4.640 0.001 0.000 0.213 205 D C 0.495 176.778 176.300 -0.028 0.000 0.985 205 D CA 0.589 54.594 54.000 0.008 0.000 0.879 205 D CB 0.021 40.892 40.800 0.118 0.000 0.919 205 D HN 0.151 nan 8.370 nan 0.000 0.526 206 D N 0.602 120.952 120.400 -0.085 0.000 2.274 206 D HA 0.061 4.702 4.640 0.001 0.000 0.239 206 D C 0.871 177.068 176.300 -0.171 0.000 1.104 206 D CA -0.124 53.797 54.000 -0.132 0.000 0.840 206 D CB 1.236 41.918 40.800 -0.196 0.000 1.100 206 D HN -0.018 nan 8.370 nan 0.000 0.477 207 E N 2.503 122.623 120.200 -0.133 0.000 2.118 207 E HA -0.220 4.131 4.350 0.001 0.000 0.195 207 E C 1.799 178.298 176.600 -0.168 0.000 0.992 207 E CA 1.434 57.761 56.400 -0.123 0.000 0.804 207 E CB 0.127 29.777 29.700 -0.083 0.000 0.741 207 E HN 0.532 nan 8.360 nan 0.000 0.458 208 K N 0.970 121.240 120.400 -0.216 0.000 2.366 208 K HA -0.041 4.279 4.320 0.001 0.000 0.198 208 K C 1.635 177.923 176.600 -0.521 0.000 1.044 208 K CA 0.950 57.080 56.287 -0.261 0.000 0.973 208 K CB -0.167 32.202 32.500 -0.217 0.000 0.767 208 K HN 0.144 nan 8.250 nan 0.000 0.475 209 Q N -0.743 118.645 119.800 -0.687 0.000 2.189 209 Q HA 0.058 4.399 4.340 0.001 0.000 0.223 209 Q C 1.693 177.289 176.000 -0.673 0.000 0.828 209 Q CA 0.280 55.341 55.803 -1.237 0.000 0.967 209 Q CB 0.756 28.720 28.738 -1.290 0.000 1.139 209 Q HN 0.719 nan 8.270 nan 0.000 0.497 210 K N 0.748 120.926 120.400 -0.370 0.000 2.147 210 K HA -0.110 4.210 4.320 0.001 0.000 0.205 210 K C 1.993 178.515 176.600 -0.130 0.000 1.049 210 K CA 1.828 57.981 56.287 -0.222 0.000 0.936 210 K CB -0.250 32.158 32.500 -0.153 0.000 0.722 210 K HN 0.059 nan 8.250 nan 0.000 0.446 211 S N 0.216 115.865 115.700 -0.084 0.000 2.399 211 S HA -0.124 4.347 4.470 0.001 0.000 0.231 211 S C 1.573 176.291 174.600 0.196 0.000 1.022 211 S CA 0.500 58.736 58.200 0.059 0.000 0.983 211 S CB -0.630 62.632 63.200 0.104 0.000 0.803 211 S HN 0.488 nan 8.310 nan 0.000 0.480 212 W N 2.278 123.528 121.300 -0.082 0.000 2.378 212 W HA 0.299 4.959 4.660 0.001 0.000 0.313 212 W C 3.106 179.563 176.519 -0.103 0.000 1.197 212 W CA -0.099 57.191 57.345 -0.091 0.000 1.304 212 W CB -1.627 27.771 29.460 -0.105 0.000 1.148 212 W HN 0.442 nan 8.180 nan 0.000 0.494 213 A N 0.479 123.334 122.820 0.057 0.000 1.902 213 A HA -0.221 4.100 4.320 0.001 0.000 0.217 213 A C 1.873 179.452 177.584 -0.007 0.000 1.181 213 A CA 1.909 53.863 52.037 -0.138 0.000 0.623 213 A CB -0.862 17.790 19.000 -0.580 0.000 0.818 213 A HN 0.401 nan 8.150 nan 0.000 0.443 214 E N -0.407 119.788 120.200 -0.008 0.000 2.265 214 E HA -0.042 4.309 4.350 0.001 0.000 0.196 214 E C 1.846 178.487 176.600 0.067 0.000 0.996 214 E CA 0.747 57.169 56.400 0.037 0.000 0.832 214 E CB -0.197 29.512 29.700 0.016 0.000 0.756 214 E HN 0.625 nan 8.360 nan 0.000 0.491 215 A N 0.449 123.311 122.820 0.070 0.000 2.251 215 A HA 0.399 4.720 4.320 0.001 0.000 0.209 215 A C 0.780 178.387 177.584 0.039 0.000 1.187 215 A CA 0.469 52.533 52.037 0.046 0.000 0.823 215 A CB 0.203 19.223 19.000 0.033 0.000 0.846 215 A HN 0.182 nan 8.150 nan 0.000 0.486 216 A N -0.607 122.270 122.820 0.095 0.000 2.423 216 A HA 0.781 5.102 4.320 0.001 0.000 0.304 216 A C -0.805 176.842 177.584 0.105 0.000 1.104 216 A CA -0.546 51.541 52.037 0.083 0.000 0.757 216 A CB 0.946 20.004 19.000 0.097 0.000 1.313 216 A HN 0.202 nan 8.150 nan 0.000 0.423 217 I N 1.279 121.827 120.570 -0.036 0.000 2.433 217 I HA 0.371 4.542 4.170 0.001 0.000 0.292 217 I C -0.442 175.460 176.117 -0.359 0.000 1.001 217 I CA -0.467 60.736 61.300 -0.163 0.000 1.119 217 I CB 1.841 39.750 38.000 -0.152 0.000 1.289 217 I HN 0.663 nan 8.210 nan 0.000 0.438 218 I N 7.136 127.284 120.570 -0.702 0.000 2.416 218 I HA 0.231 4.402 4.170 0.001 0.000 0.288 218 I C -0.670 174.909 176.117 -0.898 0.000 1.051 218 I CA 0.032 60.718 61.300 -1.023 0.000 1.375 218 I CB 0.040 37.106 38.000 -1.556 0.000 1.407 218 I HN 0.604 nan 8.210 nan 0.000 0.516 219 N N 7.560 125.682 118.700 -0.964 0.000 2.296 219 N HA 0.345 5.086 4.740 0.001 0.000 0.294 219 N C -1.589 173.393 175.510 -0.880 0.000 1.033 219 N CA -0.390 52.228 53.050 -0.720 0.000 0.839 219 N CB 1.814 40.008 38.487 -0.488 0.000 1.395 219 N HN 0.356 nan 8.380 nan 0.000 0.479 220 F N 1.816 121.562 119.950 -0.340 0.000 2.334 220 F HA 0.364 4.891 4.527 0.001 0.000 0.367 220 F C -1.805 173.874 175.800 -0.202 0.000 1.115 220 F CA -1.934 55.850 58.000 -0.359 0.000 1.116 220 F CB 0.964 39.697 39.000 -0.446 0.000 1.230 220 F HN 0.169 nan 8.300 nan 0.000 0.484 221 P HA -0.029 nan 4.420 nan 0.000 0.264 221 P C 0.117 177.442 177.300 0.040 0.000 1.183 221 P CA 0.326 63.354 63.100 -0.120 0.000 0.763 221 P CB 0.602 32.002 31.700 -0.500 0.000 0.807 222 S N 0.675 116.410 115.700 0.059 0.000 2.941 222 S HA 0.382 4.853 4.470 0.001 0.000 0.251 222 S C 0.775 175.405 174.600 0.049 0.000 1.029 222 S CA -0.490 57.760 58.200 0.083 0.000 1.062 222 S CB -0.239 63.018 63.200 0.095 0.000 0.977 222 S HN 0.500 nan 8.310 nan 0.000 0.552 223 G N 1.482 110.300 108.800 0.031 0.000 2.525 223 G HA2 0.277 4.238 3.960 0.001 0.000 0.276 223 G HA3 0.277 4.238 3.960 0.001 0.000 0.276 223 G C 0.590 175.467 174.900 -0.039 0.000 1.388 223 G CA -0.141 44.958 45.100 -0.001 0.000 1.050 223 G HN 0.399 nan 8.290 nan 0.000 0.520 224 E N -1.061 119.064 120.200 -0.126 0.000 2.114 224 E HA -0.240 4.111 4.350 0.001 0.000 0.199 224 E C 1.427 177.779 176.600 -0.414 0.000 1.008 224 E CA 1.403 57.616 56.400 -0.311 0.000 0.810 224 E CB -0.079 29.328 29.700 -0.489 0.000 0.739 224 E HN 0.556 nan 8.360 nan 0.000 0.456 225 H N -0.876 118.151 119.070 -0.072 0.000 2.549 225 H HA 0.232 4.789 4.556 0.001 0.000 0.279 225 H C 1.147 176.493 175.328 0.030 0.000 1.018 225 H CA 0.477 56.433 56.048 -0.154 0.000 1.175 225 H CB 0.626 30.047 29.762 -0.569 0.000 1.485 225 H HN 0.339 nan 8.280 nan 0.000 0.543 226 G N 0.977 109.864 108.800 0.146 0.000 2.564 226 G HA2 -0.303 3.657 3.960 0.001 0.000 0.273 226 G HA3 -0.303 3.657 3.960 0.001 0.000 0.273 226 G C -0.131 174.949 174.900 0.299 0.000 1.242 226 G CA 0.159 45.376 45.100 0.195 0.000 0.951 226 G HN 0.343 nan 8.290 nan 0.000 0.564 227 T N 0.497 115.263 114.554 0.352 0.000 2.799 227 T HA 0.498 4.849 4.350 0.001 0.000 0.286 227 T C 0.163 175.127 174.700 0.440 0.000 0.973 227 T CA 0.216 62.561 62.100 0.408 0.000 1.035 227 T CB 1.199 70.259 68.868 0.320 0.000 0.932 227 T HN 0.824 nan 8.240 nan 0.000 0.469 228 H N 3.677 122.976 119.070 0.382 0.000 2.929 228 H HA 0.229 4.786 4.556 0.001 0.000 0.317 228 H C -0.068 175.375 175.328 0.192 0.000 1.031 228 H CA 0.358 56.527 56.048 0.202 0.000 1.466 228 H CB 0.330 30.092 29.762 -0.000 0.000 1.482 228 H HN 0.148 nan 8.280 nan 0.000 0.561 229 K N 4.404 124.623 120.400 -0.302 0.000 2.207 229 K HA 0.348 4.669 4.320 0.001 0.000 0.255 229 K C -0.435 175.912 176.600 -0.421 0.000 0.941 229 K CA -0.976 55.191 56.287 -0.200 0.000 0.825 229 K CB 1.766 34.279 32.500 0.021 0.000 1.119 229 K HN 0.695 nan 8.250 nan 0.000 0.430 230 N N 1.158 119.746 118.700 -0.187 0.000 2.774 230 N HA 0.548 5.288 4.740 0.001 0.000 0.264 230 N C -1.306 174.185 175.510 -0.031 0.000 1.415 230 N CA -0.662 52.327 53.050 -0.102 0.000 0.815 230 N CB 1.525 40.002 38.487 -0.017 0.000 1.514 230 N HN 0.590 nan 8.380 nan 0.000 0.523 231 I N -1.562 118.990 120.570 -0.030 0.000 2.740 231 I HA 0.617 4.788 4.170 0.001 0.000 0.303 231 I C 0.184 176.271 176.117 -0.049 0.000 1.044 231 I CA -0.905 60.361 61.300 -0.057 0.000 1.064 231 I CB 2.033 40.016 38.000 -0.028 0.000 1.249 231 I HN 0.449 nan 8.210 nan 0.000 0.433 232 S N 2.912 118.551 115.700 -0.102 0.000 2.562 232 S HA 0.869 5.340 4.470 0.001 0.000 0.275 232 S C -0.023 174.549 174.600 -0.047 0.000 1.281 232 S CA -0.072 58.081 58.200 -0.079 0.000 1.045 232 S CB 1.134 64.239 63.200 -0.158 0.000 0.962 232 S HN 1.191 nan 8.310 nan 0.000 0.503 233 G N -0.024 108.786 108.800 0.017 0.000 2.798 233 G HA2 0.726 4.686 3.960 0.001 0.000 0.286 233 G HA3 0.726 4.686 3.960 0.001 0.000 0.286 233 G C -1.539 173.439 174.900 0.129 0.000 1.389 233 G CA -0.729 44.425 45.100 0.089 0.000 0.894 233 G HN 1.336 nan 8.290 nan 0.000 0.488 234 V N -0.999 119.041 119.914 0.209 0.000 3.048 234 V HA 0.720 4.841 4.120 0.001 0.000 0.303 234 V C -1.385 174.873 176.094 0.275 0.000 1.214 234 V CA -0.471 61.950 62.300 0.203 0.000 0.984 234 V CB 2.062 33.988 31.823 0.171 0.000 1.054 234 V HN 0.775 nan 8.190 nan 0.000 0.430 235 V N 6.399 126.431 119.914 0.197 0.000 2.876 235 V HA 0.575 4.696 4.120 0.001 0.000 0.312 235 V C -0.366 175.799 176.094 0.119 0.000 1.085 235 V CA -0.606 61.810 62.300 0.194 0.000 0.945 235 V CB 2.164 34.068 31.823 0.136 0.000 1.017 235 V HN 0.756 nan 8.190 nan 0.000 0.428 236 I N 3.374 124.013 120.570 0.116 0.000 2.342 236 I HA 0.506 4.677 4.170 0.001 0.000 0.291 236 I C 0.843 176.964 176.117 0.007 0.000 1.010 236 I CA -0.316 61.008 61.300 0.040 0.000 1.308 236 I CB 1.546 39.569 38.000 0.038 0.000 1.400 236 I HN 0.769 nan 8.210 nan 0.000 0.488 237 A N 6.362 129.159 122.820 -0.039 0.000 2.483 237 A HA 0.053 4.374 4.320 0.001 0.000 0.238 237 A C 1.489 179.022 177.584 -0.084 0.000 1.070 237 A CA -0.110 51.889 52.037 -0.064 0.000 0.770 237 A CB 0.270 19.205 19.000 -0.107 0.000 1.008 237 A HN 0.931 nan 8.150 nan 0.000 0.497 238 K N 0.160 120.477 120.400 -0.138 0.000 2.113 238 K HA -0.192 4.129 4.320 0.001 0.000 0.208 238 K C 0.435 176.794 176.600 -0.402 0.000 1.047 238 K CA 1.877 57.986 56.287 -0.296 0.000 0.928 238 K CB -0.156 32.083 32.500 -0.437 0.000 0.716 238 K HN 0.859 nan 8.250 nan 0.000 0.446 239 H N -0.323 118.734 119.070 -0.021 0.000 2.487 239 H HA 0.083 4.640 4.556 0.001 0.000 0.290 239 H C -0.281 175.029 175.328 -0.031 0.000 1.081 239 H CA -0.121 55.915 56.048 -0.020 0.000 1.116 239 H CB 0.315 30.067 29.762 -0.017 0.000 1.560 239 H HN 0.078 nan 8.280 nan 0.000 0.548 240 S N 3.821 119.531 115.700 0.017 0.000 3.225 240 S HA -0.049 4.422 4.470 0.001 0.000 0.378 240 S C -1.000 173.608 174.600 0.013 0.000 1.190 240 S CA -0.803 57.392 58.200 -0.008 0.000 1.104 240 S CB 0.586 63.771 63.200 -0.025 0.000 0.795 240 S HN 0.299 nan 8.310 nan 0.000 0.517 241 P HA 0.068 nan 4.420 nan 0.000 0.241 241 P C -0.378 176.928 177.300 0.011 0.000 1.191 241 P CA 0.452 63.562 63.100 0.016 0.000 0.771 241 P CB 0.076 31.784 31.700 0.013 0.000 0.929 242 N N 0.639 119.342 118.700 0.005 0.000 2.679 242 N HA 0.047 4.788 4.740 0.001 0.000 0.302 242 N C 1.071 176.586 175.510 0.008 0.000 1.941 242 N CA -0.310 52.746 53.050 0.010 0.000 0.875 242 N CB 1.015 39.511 38.487 0.015 0.000 1.278 242 N HN 0.041 nan 8.380 nan 0.000 0.490 243 K N 1.436 121.839 120.400 0.006 0.000 2.097 243 K HA 0.013 4.334 4.320 0.001 0.000 0.205 243 K C 1.607 178.210 176.600 0.005 0.000 1.050 243 K CA 0.935 57.223 56.287 0.001 0.000 0.938 243 K CB 0.155 32.655 32.500 0.001 0.000 0.718 243 K HN 0.275 nan 8.250 nan 0.000 0.442 244 A N 1.806 124.633 122.820 0.012 0.000 1.902 244 A HA -0.183 4.138 4.320 0.001 0.000 0.217 244 A C 1.850 179.454 177.584 0.033 0.000 1.181 244 A CA 1.752 53.800 52.037 0.017 0.000 0.623 244 A CB -0.538 18.472 19.000 0.017 0.000 0.818 244 A HN 0.399 nan 8.150 nan 0.000 0.443 245 N N 0.348 119.074 118.700 0.043 0.000 2.188 245 N HA -0.045 4.695 4.740 0.001 0.000 0.184 245 N C 1.839 177.391 175.510 0.069 0.000 1.018 245 N CA 1.430 54.531 53.050 0.085 0.000 0.858 245 N CB -0.576 37.963 38.487 0.088 0.000 0.989 245 N HN 0.467 nan 8.380 nan 0.000 0.426 246 A N 0.614 123.443 122.820 0.014 0.000 1.902 246 A HA -0.082 4.238 4.320 0.001 0.000 0.217 246 A C 2.457 180.016 177.584 -0.042 0.000 1.181 246 A CA 1.314 53.332 52.037 -0.032 0.000 0.623 246 A CB -0.789 18.192 19.000 -0.032 0.000 0.818 246 A HN 0.099 nan 8.150 nan 0.000 0.443 247 V N 0.086 119.987 119.914 -0.022 0.000 2.343 247 V HA -0.266 3.855 4.120 0.001 0.000 0.247 247 V C 2.436 178.523 176.094 -0.011 0.000 1.051 247 V CA 2.334 64.610 62.300 -0.040 0.000 1.036 247 V CB -0.660 31.143 31.823 -0.032 0.000 0.654 247 V HN 0.544 nan 8.190 nan 0.000 0.451 248 K N -0.440 119.992 120.400 0.052 0.000 2.097 248 K HA -0.196 4.125 4.320 0.001 0.000 0.206 248 K C 2.072 178.786 176.600 0.190 0.000 1.049 248 K CA 1.444 57.821 56.287 0.149 0.000 0.933 248 K CB -0.337 32.288 32.500 0.209 0.000 0.717 248 K HN 0.296 nan 8.250 nan 0.000 0.442 249 L N 1.745 122.951 121.223 -0.029 0.000 2.027 249 L HA -0.113 4.228 4.340 0.001 0.000 0.206 249 L C 2.009 178.770 176.870 -0.181 0.000 1.074 249 L CA 1.424 55.977 54.840 -0.478 0.000 0.745 249 L CB -0.399 41.212 42.059 -0.746 0.000 0.898 249 L HN 0.235 nan 8.230 nan 0.000 0.433 250 I N -3.194 117.308 120.570 -0.114 0.000 2.439 250 I HA -0.162 4.009 4.170 0.001 0.000 0.251 250 I C 2.039 178.123 176.117 -0.054 0.000 1.139 250 I CA 1.316 62.569 61.300 -0.079 0.000 1.438 250 I CB -0.735 37.196 38.000 -0.115 0.000 1.085 250 I HN 0.292 nan 8.210 nan 0.000 0.427 251 E N 0.580 120.755 120.200 -0.041 0.000 2.077 251 E HA -0.259 4.092 4.350 0.001 0.000 0.193 251 E C 2.063 178.701 176.600 0.064 0.000 0.989 251 E CA 1.783 58.176 56.400 -0.013 0.000 0.800 251 E CB -0.375 29.327 29.700 0.003 0.000 0.746 251 E HN 0.661 nan 8.360 nan 0.000 0.452 252 Y N 1.266 121.582 120.300 0.027 0.000 2.145 252 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 252 Y C 1.950 177.879 175.900 0.048 0.000 1.145 252 Y CA 1.401 59.551 58.100 0.083 0.000 1.148 252 Y CB -0.082 38.523 38.460 0.242 0.000 0.981 252 Y HN -0.052 nan 8.280 nan 0.000 0.507 253 L N -0.147 121.187 121.223 0.186 0.000 2.275 253 L HA -0.168 4.173 4.340 0.001 0.000 0.215 253 L C 2.493 179.438 176.870 0.126 0.000 1.119 253 L CA 1.402 56.341 54.840 0.166 0.000 0.790 253 L CB -0.656 41.526 42.059 0.204 0.000 0.919 253 L HN 0.369 nan 8.230 nan 0.000 0.443 254 S N -0.757 114.969 115.700 0.043 0.000 2.527 254 S HA 0.063 4.534 4.470 0.001 0.000 0.222 254 S C 1.150 175.740 174.600 -0.018 0.000 0.985 254 S CA 0.090 58.302 58.200 0.021 0.000 0.921 254 S CB -0.378 62.817 63.200 -0.009 0.000 0.772 254 S HN 0.269 nan 8.310 nan 0.000 0.529 255 G N 0.747 109.496 108.800 -0.086 0.000 2.562 255 G HA2 0.343 4.303 3.960 0.001 0.000 0.275 255 G HA3 0.343 4.303 3.960 0.001 0.000 0.275 255 G C 0.329 175.159 174.900 -0.117 0.000 1.196 255 G CA -0.280 44.747 45.100 -0.122 0.000 0.908 255 G HN 0.355 nan 8.290 nan 0.000 0.524 256 E N -0.175 119.966 120.200 -0.098 0.000 2.070 256 E HA -0.241 4.110 4.350 0.001 0.000 0.197 256 E C 2.139 178.682 176.600 -0.095 0.000 1.004 256 E CA 1.748 58.105 56.400 -0.072 0.000 0.805 256 E CB -0.053 29.613 29.700 -0.056 0.000 0.744 256 E HN 0.559 nan 8.360 nan 0.000 0.451 257 K N -0.167 120.141 120.400 -0.154 0.000 2.002 257 K HA -0.138 4.182 4.320 0.001 0.000 0.209 257 K C 2.085 178.586 176.600 -0.166 0.000 1.048 257 K CA 1.296 57.492 56.287 -0.152 0.000 0.930 257 K CB -0.241 32.154 32.500 -0.174 0.000 0.714 257 K HN 0.177 nan 8.250 nan 0.000 0.438 258 A N 0.980 123.639 122.820 -0.269 0.000 1.930 258 A HA -0.153 4.168 4.320 0.001 0.000 0.217 258 A C 2.066 179.595 177.584 -0.092 0.000 1.175 258 A CA 1.168 53.073 52.037 -0.219 0.000 0.627 258 A CB -0.429 18.426 19.000 -0.242 0.000 0.815 258 A HN 0.393 nan 8.150 nan 0.000 0.443 259 Q N -0.510 119.301 119.800 0.018 0.000 2.124 259 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 259 Q C 2.197 178.238 176.000 0.068 0.000 0.977 259 Q CA 1.535 57.419 55.803 0.135 0.000 0.850 259 Q CB -0.770 28.007 28.738 0.064 0.000 0.901 259 Q HN 0.670 nan 8.270 nan 0.000 0.429 260 G N 0.878 109.673 108.800 -0.008 0.000 2.422 260 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 260 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 260 G C 1.574 176.445 174.900 -0.050 0.000 1.146 260 G CA 0.413 45.496 45.100 -0.028 0.000 0.769 260 G HN 0.236 nan 8.290 nan 0.000 0.547 261 L N -1.150 120.021 121.223 -0.086 0.000 2.056 261 L HA -0.052 4.289 4.340 0.001 0.000 0.207 261 L C 2.661 179.452 176.870 -0.131 0.000 1.078 261 L CA 0.952 55.713 54.840 -0.133 0.000 0.749 261 L CB -0.556 41.391 42.059 -0.188 0.000 0.901 261 L HN 0.215 nan 8.230 nan 0.000 0.433 262 Y N 0.001 120.248 120.300 -0.089 0.000 2.165 262 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 262 Y C 2.704 178.513 175.900 -0.152 0.000 1.155 262 Y CA 0.925 58.954 58.100 -0.117 0.000 1.164 262 Y CB -0.317 38.081 38.460 -0.103 0.000 0.978 262 Y HN 0.176 nan 8.280 nan 0.000 0.513 263 A N 0.037 122.876 122.820 0.032 0.000 1.858 263 A HA -0.163 4.158 4.320 0.001 0.000 0.216 263 A C 2.046 179.523 177.584 -0.178 0.000 1.190 263 A CA 1.853 53.852 52.037 -0.063 0.000 0.617 263 A CB -0.362 18.617 19.000 -0.036 0.000 0.827 263 A HN 0.320 nan 8.150 nan 0.000 0.443 264 E N -0.291 119.804 120.200 -0.175 0.000 2.140 264 E HA 0.056 4.407 4.350 0.001 0.000 0.191 264 E C 2.086 178.464 176.600 -0.370 0.000 0.973 264 E CA 0.653 56.910 56.400 -0.238 0.000 0.829 264 E CB -0.245 29.380 29.700 -0.124 0.000 0.781 264 E HN 0.645 nan 8.360 nan 0.000 0.466 265 L N 0.664 121.733 121.223 -0.256 0.000 2.202 265 L HA 0.015 4.356 4.340 0.001 0.000 0.205 265 L C 1.570 178.316 176.870 -0.207 0.000 1.083 265 L CA 0.669 55.389 54.840 -0.200 0.000 0.790 265 L CB -0.131 41.864 42.059 -0.107 0.000 0.942 265 L HN -0.008 nan 8.230 nan 0.000 0.452 266 N N -1.852 116.733 118.700 -0.191 0.000 2.356 266 N HA -0.014 4.727 4.740 0.001 0.000 0.178 266 N C 0.032 175.558 175.510 0.026 0.000 1.075 266 N CA 0.183 53.193 53.050 -0.067 0.000 0.889 266 N CB 0.172 38.628 38.487 -0.051 0.000 0.999 266 N HN 0.157 nan 8.380 nan 0.000 0.464 267 H N -0.558 118.524 119.070 0.021 0.000 2.862 267 H HA -0.144 4.413 4.556 0.001 0.000 0.290 267 H C -0.489 174.819 175.328 -0.033 0.000 1.211 267 H CA 0.752 56.792 56.048 -0.013 0.000 1.140 267 H CB -1.846 27.969 29.762 0.087 0.000 1.341 267 H HN 0.465 nan 8.280 nan 0.000 0.392 268 E N -0.401 119.774 120.200 -0.041 0.000 2.280 268 E HA 0.336 4.687 4.350 0.001 0.000 0.261 268 E C -0.141 176.333 176.600 -0.209 0.000 1.088 268 E CA -0.769 55.558 56.400 -0.122 0.000 0.915 268 E CB 0.792 30.370 29.700 -0.203 0.000 1.141 268 E HN 0.151 nan 8.360 nan 0.000 0.433 269 Y N 1.781 122.103 120.300 0.037 0.000 2.404 269 Y HA 0.167 4.718 4.550 0.001 0.000 0.344 269 Y C -1.817 174.021 175.900 -0.103 0.000 0.995 269 Y CA -2.335 55.765 58.100 -0.000 0.000 1.201 269 Y CB 0.382 38.860 38.460 0.030 0.000 1.151 269 Y HN 0.255 nan 8.280 nan 0.000 0.517 270 P HA -0.060 nan 4.420 nan 0.000 0.269 270 P C 0.815 178.071 177.300 -0.073 0.000 1.209 270 P CA 0.030 63.115 63.100 -0.026 0.000 0.776 270 P CB 1.514 33.229 31.700 0.025 0.000 0.876 271 V N -0.033 119.794 119.914 -0.145 0.000 2.788 271 V HA 0.022 4.143 4.120 0.001 0.000 0.251 271 V C 1.066 177.185 176.094 0.042 0.000 1.068 271 V CA 0.899 63.106 62.300 -0.155 0.000 1.090 271 V CB -1.208 30.493 31.823 -0.203 0.000 0.710 271 V HN 0.386 nan 8.190 nan 0.000 0.467 272 K N 1.959 122.377 120.400 0.031 0.000 2.379 272 K HA 0.101 4.422 4.320 0.001 0.000 0.284 272 K C -0.007 176.624 176.600 0.051 0.000 1.044 272 K CA -0.054 56.263 56.287 0.049 0.000 0.974 272 K CB 0.277 32.794 32.500 0.028 0.000 0.962 272 K HN 0.593 nan 8.250 nan 0.000 0.474 273 E N 2.021 122.256 120.200 0.058 0.000 2.415 273 E HA 0.031 4.382 4.350 0.001 0.000 0.263 273 E C 0.809 177.425 176.600 0.027 0.000 0.995 273 E CA 0.984 57.411 56.400 0.046 0.000 0.915 273 E CB 0.562 30.285 29.700 0.040 0.000 0.951 273 E HN 0.935 nan 8.360 nan 0.000 0.449 274 G N 3.037 111.851 108.800 0.023 0.000 2.213 274 G HA2 -0.212 3.748 3.960 0.001 0.000 0.236 274 G HA3 -0.212 3.748 3.960 0.001 0.000 0.236 274 G C 0.131 175.039 174.900 0.012 0.000 0.991 274 G CA -0.438 44.670 45.100 0.014 0.000 0.629 274 G HN 0.417 nan 8.290 nan 0.000 0.517 275 I N 1.992 122.573 120.570 0.018 0.000 2.325 275 I HA 0.404 4.574 4.170 0.001 0.000 0.291 275 I C 0.286 176.417 176.117 0.023 0.000 1.019 275 I CA -1.037 60.272 61.300 0.015 0.000 1.302 275 I CB 1.113 39.123 38.000 0.017 0.000 1.401 275 I HN 0.047 nan 8.210 nan 0.000 0.485 276 E N 7.626 127.834 120.200 0.014 0.000 2.349 276 E HA 0.359 4.710 4.350 0.001 0.000 0.265 276 E C -2.098 174.511 176.600 0.015 0.000 1.064 276 E CA -1.529 54.881 56.400 0.018 0.000 0.886 276 E CB 0.610 30.314 29.700 0.006 0.000 1.036 276 E HN 0.328 nan 8.360 nan 0.000 0.413 277 P HA 0.011 nan 4.420 nan 0.000 0.275 277 P C -0.118 177.157 177.300 -0.042 0.000 1.266 277 P CA -0.376 62.717 63.100 -0.011 0.000 0.793 277 P CB 0.368 32.078 31.700 0.017 0.000 1.074 278 S N -0.642 115.017 115.700 -0.068 0.000 2.580 278 S HA 0.230 4.700 4.470 0.001 0.000 0.266 278 S C 1.527 176.089 174.600 -0.063 0.000 1.354 278 S CA 0.078 58.255 58.200 -0.039 0.000 1.008 278 S CB -0.116 63.113 63.200 0.049 0.000 0.898 278 S HN 0.559 nan 8.310 nan 0.000 0.555 279 A N 1.417 124.215 122.820 -0.036 0.000 1.908 279 A HA -0.026 4.295 4.320 0.001 0.000 0.218 279 A C 2.084 179.593 177.584 -0.125 0.000 1.181 279 A CA 1.500 53.505 52.037 -0.054 0.000 0.627 279 A CB -1.048 17.940 19.000 -0.020 0.000 0.818 279 A HN 0.853 nan 8.150 nan 0.000 0.445 280 I N -0.616 119.858 120.570 -0.161 0.000 2.179 280 I HA -0.226 3.945 4.170 0.001 0.000 0.242 280 I C 2.366 177.980 176.117 -0.838 0.000 1.088 280 I CA 1.275 62.371 61.300 -0.341 0.000 1.357 280 I CB -0.264 37.518 38.000 -0.363 0.000 1.051 280 I HN 0.169 nan 8.210 nan 0.000 0.409 281 V N 0.729 120.134 119.914 -0.848 0.000 2.358 281 V HA -0.295 3.826 4.120 0.001 0.000 0.246 281 V C 2.490 178.287 176.094 -0.495 0.000 1.047 281 V CA 1.762 63.365 62.300 -1.161 0.000 1.035 281 V CB -0.677 30.751 31.823 -0.658 0.000 0.658 281 V HN 0.396 nan 8.190 nan 0.000 0.452 282 K N 0.303 120.563 120.400 -0.234 0.000 2.103 282 K HA -0.184 4.137 4.320 0.001 0.000 0.207 282 K C 2.107 178.700 176.600 -0.012 0.000 1.048 282 K CA 1.655 57.910 56.287 -0.054 0.000 0.930 282 K CB -0.575 31.906 32.500 -0.032 0.000 0.716 282 K HN 0.532 nan 8.250 nan 0.000 0.444 283 G N 0.228 108.979 108.800 -0.081 0.000 2.470 283 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 283 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 283 G C 0.847 175.892 174.900 0.243 0.000 1.121 283 G CA 0.337 45.466 45.100 0.049 0.000 0.766 283 G HN 0.342 nan 8.290 nan 0.000 0.553 284 W N 0.904 122.329 121.300 0.209 0.000 2.525 284 W HA 0.317 4.977 4.660 0.001 0.000 0.259 284 W C 1.560 178.223 176.519 0.240 0.000 1.253 284 W CA 0.214 57.729 57.345 0.284 0.000 1.262 284 W CB -1.087 28.645 29.460 0.453 0.000 1.122 284 W HN 0.444 nan 8.180 nan 0.000 0.607 285 G N 0.084 109.093 108.800 0.347 0.000 2.760 285 G HA2 -0.179 3.782 3.960 0.001 0.000 0.246 285 G HA3 -0.179 3.782 3.960 0.001 0.000 0.246 285 G C 0.195 175.183 174.900 0.148 0.000 1.359 285 G CA -0.284 44.938 45.100 0.204 0.000 0.861 285 G HN 0.253 nan 8.290 nan 0.000 0.541 286 T N -1.755 112.827 114.554 0.047 0.000 2.810 286 T HA 0.910 5.261 4.350 0.001 0.000 0.277 286 T C 0.065 174.737 174.700 -0.047 0.000 0.973 286 T CA 0.656 62.699 62.100 -0.095 0.000 0.949 286 T CB 1.668 70.454 68.868 -0.137 0.000 1.075 286 T HN 2.117 nan 8.240 nan 0.000 0.537 287 F N -2.868 116.931 119.950 -0.252 0.000 2.773 287 F HA 0.618 5.146 4.527 0.001 0.000 0.314 287 F C -1.375 174.356 175.800 -0.115 0.000 1.160 287 F CA -1.618 56.261 58.000 -0.203 0.000 0.920 287 F CB 1.177 39.953 39.000 -0.374 0.000 1.323 287 F HN 0.493 nan 8.300 nan 0.000 0.457 288 K N 1.851 122.347 120.400 0.161 0.000 2.285 288 K HA 0.467 4.788 4.320 0.001 0.000 0.286 288 K C -0.653 176.068 176.600 0.202 0.000 1.072 288 K CA -0.433 55.902 56.287 0.079 0.000 0.913 288 K CB 1.302 33.860 32.500 0.098 0.000 1.067 288 K HN 0.615 nan 8.250 nan 0.000 0.479 289 S N 2.294 118.018 115.700 0.039 0.000 2.545 289 S HA 0.008 4.479 4.470 0.001 0.000 0.275 289 S C -0.101 174.583 174.600 0.140 0.000 1.299 289 S CA -0.640 57.644 58.200 0.141 0.000 1.048 289 S CB 0.726 63.928 63.200 0.003 0.000 0.938 289 S HN 0.499 nan 8.310 nan 0.000 0.496 290 D N 1.848 122.370 120.400 0.202 0.000 2.533 290 D HA -0.038 4.603 4.640 0.001 0.000 0.236 290 D C 1.319 177.702 176.300 0.139 0.000 1.137 290 D CA 0.419 54.538 54.000 0.199 0.000 0.867 290 D CB 0.832 41.795 40.800 0.272 0.000 1.170 290 D HN 0.617 nan 8.370 nan 0.000 0.474 291 T N 1.548 116.180 114.554 0.130 0.000 3.129 291 T HA 0.074 4.425 4.350 0.001 0.000 0.251 291 T C 1.494 176.245 174.700 0.085 0.000 1.117 291 T CA -0.517 61.632 62.100 0.083 0.000 1.034 291 T CB -0.193 68.713 68.868 0.063 0.000 0.968 291 T HN 0.457 nan 8.240 nan 0.000 0.526 292 I N 2.150 122.797 120.570 0.128 0.000 2.845 292 I HA 0.035 4.205 4.170 0.001 0.000 0.296 292 I C 0.550 176.687 176.117 0.033 0.000 1.216 292 I CA -0.197 61.146 61.300 0.072 0.000 1.438 292 I CB 0.528 38.546 38.000 0.029 0.000 1.342 292 I HN 0.169 nan 8.210 nan 0.000 0.577 293 K N 6.126 126.534 120.400 0.012 0.000 2.401 293 K HA 0.085 4.406 4.320 0.001 0.000 0.278 293 K C 0.874 177.484 176.600 0.017 0.000 1.018 293 K CA -0.388 55.908 56.287 0.015 0.000 0.981 293 K CB 0.866 33.373 32.500 0.012 0.000 0.933 293 K HN 0.704 nan 8.250 nan 0.000 0.477 294 L N 3.168 124.416 121.223 0.042 0.000 2.043 294 L HA -0.248 4.093 4.340 0.001 0.000 0.212 294 L C 1.796 178.648 176.870 -0.029 0.000 1.075 294 L CA 1.549 56.398 54.840 0.014 0.000 0.752 294 L CB -0.270 41.820 42.059 0.053 0.000 0.891 294 L HN 0.749 nan 8.230 nan 0.000 0.432 295 E N -0.272 119.935 120.200 0.012 0.000 2.204 295 E HA -0.189 4.162 4.350 0.001 0.000 0.194 295 E C 1.663 178.249 176.600 -0.022 0.000 0.989 295 E CA 0.954 57.349 56.400 -0.008 0.000 0.824 295 E CB -0.075 29.656 29.700 0.052 0.000 0.756 295 E HN 0.407 nan 8.360 nan 0.000 0.477 296 D N -0.239 120.149 120.400 -0.021 0.000 2.317 296 D HA -0.017 4.624 4.640 0.001 0.000 0.211 296 D C 1.743 178.011 176.300 -0.054 0.000 0.966 296 D CA 0.447 54.423 54.000 -0.040 0.000 0.876 296 D CB 0.111 40.880 40.800 -0.051 0.000 0.927 296 D HN 0.241 nan 8.370 nan 0.000 0.519 297 I N 1.288 121.834 120.570 -0.039 0.000 2.133 297 I HA -0.226 3.945 4.170 0.001 0.000 0.238 297 I C 2.545 178.669 176.117 0.012 0.000 1.074 297 I CA 1.009 62.302 61.300 -0.010 0.000 1.342 297 I CB -0.268 37.752 38.000 0.033 0.000 1.053 297 I HN -0.089 nan 8.210 nan 0.000 0.404 298 A N 0.761 123.568 122.820 -0.022 0.000 1.940 298 A HA -0.288 4.032 4.320 0.001 0.000 0.219 298 A C 2.366 179.955 177.584 0.007 0.000 1.176 298 A CA 2.042 54.058 52.037 -0.034 0.000 0.631 298 A CB -0.661 18.259 19.000 -0.133 0.000 0.814 298 A HN 0.400 nan 8.150 nan 0.000 0.446 299 K N -0.327 120.069 120.400 -0.007 0.000 2.160 299 K HA -0.185 4.136 4.320 0.001 0.000 0.206 299 K C 0.796 177.408 176.600 0.021 0.000 1.047 299 K CA 1.728 58.016 56.287 0.001 0.000 0.930 299 K CB -0.164 32.328 32.500 -0.013 0.000 0.720 299 K HN 0.494 nan 8.250 nan 0.000 0.450 300 N N -0.427 118.289 118.700 0.026 0.000 2.236 300 N HA -0.055 4.686 4.740 0.001 0.000 0.196 300 N C 0.866 176.412 175.510 0.060 0.000 1.114 300 N CA 0.090 53.154 53.050 0.023 0.000 0.859 300 N CB 0.155 38.630 38.487 -0.019 0.000 0.982 300 N HN 0.257 nan 8.380 nan 0.000 0.493 301 Y N 2.421 122.701 120.300 -0.034 0.000 2.145 301 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 301 Y C 2.174 178.067 175.900 -0.012 0.000 1.145 301 Y CA 1.693 59.776 58.100 -0.029 0.000 1.148 301 Y CB 0.267 38.699 38.460 -0.047 0.000 0.981 301 Y HN -0.067 nan 8.280 nan 0.000 0.507 302 E N 0.114 120.418 120.200 0.173 0.000 2.110 302 E HA -0.185 4.166 4.350 0.001 0.000 0.193 302 E C 2.375 178.979 176.600 0.008 0.000 0.988 302 E CA 1.063 57.520 56.400 0.095 0.000 0.804 302 E CB -0.660 29.099 29.700 0.098 0.000 0.745 302 E HN 0.577 nan 8.360 nan 0.000 0.458 303 A N 1.391 124.215 122.820 0.006 0.000 1.933 303 A HA -0.075 4.246 4.320 0.001 0.000 0.218 303 A C 2.409 179.973 177.584 -0.032 0.000 1.175 303 A CA 1.992 54.024 52.037 -0.008 0.000 0.628 303 A CB -0.518 18.481 19.000 -0.001 0.000 0.814 303 A HN 0.263 nan 8.150 nan 0.000 0.444 304 A N -0.549 122.235 122.820 -0.059 0.000 1.898 304 A HA -0.017 4.304 4.320 0.001 0.000 0.216 304 A C 2.111 179.636 177.584 -0.097 0.000 1.181 304 A CA 1.681 53.682 52.037 -0.061 0.000 0.620 304 A CB -0.608 18.351 19.000 -0.067 0.000 0.819 304 A HN 0.638 nan 8.150 nan 0.000 0.442 305 L N -0.005 121.103 121.223 -0.192 0.000 2.046 305 L HA -0.132 4.209 4.340 0.001 0.000 0.208 305 L C 2.267 179.100 176.870 -0.062 0.000 1.077 305 L CA 2.574 57.318 54.840 -0.160 0.000 0.747 305 L CB -0.567 41.380 42.059 -0.186 0.000 0.896 305 L HN 0.464 nan 8.230 nan 0.000 0.432 306 K N -0.797 119.578 120.400 -0.041 0.000 2.063 306 K HA -0.170 4.151 4.320 0.001 0.000 0.208 306 K C 2.085 178.674 176.600 -0.018 0.000 1.048 306 K CA 1.675 57.952 56.287 -0.017 0.000 0.928 306 K CB -0.202 32.293 32.500 -0.008 0.000 0.713 306 K HN 0.394 nan 8.250 nan 0.000 0.442 307 L N 0.314 121.518 121.223 -0.031 0.000 2.046 307 L HA -0.181 4.160 4.340 0.001 0.000 0.208 307 L C 2.336 179.179 176.870 -0.045 0.000 1.077 307 L CA 0.868 55.684 54.840 -0.039 0.000 0.747 307 L CB -0.409 41.615 42.059 -0.058 0.000 0.896 307 L HN 0.060 nan 8.230 nan 0.000 0.432 308 V N 0.102 119.984 119.914 -0.054 0.000 2.343 308 V HA -0.326 3.795 4.120 0.001 0.000 0.247 308 V C 2.178 178.295 176.094 0.039 0.000 1.051 308 V CA 2.213 64.494 62.300 -0.033 0.000 1.036 308 V CB -0.477 31.326 31.823 -0.034 0.000 0.654 308 V HN 0.488 nan 8.190 nan 0.000 0.451 309 D N -0.121 120.292 120.400 0.022 0.000 2.117 309 D HA -0.183 4.458 4.640 0.001 0.000 0.198 309 D C 2.165 178.482 176.300 0.029 0.000 0.982 309 D CA 1.468 55.488 54.000 0.033 0.000 0.828 309 D CB -0.063 40.751 40.800 0.022 0.000 0.967 309 D HN 0.526 nan 8.370 nan 0.000 0.464 310 E N -0.469 119.740 120.200 0.014 0.000 2.077 310 E HA -0.149 4.202 4.350 0.001 0.000 0.193 310 E C 2.161 178.768 176.600 0.011 0.000 0.989 310 E CA 1.435 57.840 56.400 0.008 0.000 0.800 310 E CB 0.007 29.706 29.700 -0.001 0.000 0.746 310 E HN 0.402 nan 8.360 nan 0.000 0.452 311 V N -1.622 118.304 119.914 0.020 0.000 3.573 311 V HA 0.061 4.181 4.120 0.001 0.000 0.270 311 V C 0.204 176.323 176.094 0.043 0.000 1.221 311 V CA -0.028 62.287 62.300 0.024 0.000 1.163 311 V CB -0.207 31.634 31.823 0.030 0.000 0.847 311 V HN 0.099 nan 8.190 nan 0.000 0.468 312 K N -0.424 120.013 120.400 0.061 0.000 3.257 312 K HA -0.283 4.038 4.320 0.001 0.000 0.270 312 K C 0.387 177.042 176.600 0.092 0.000 0.984 312 K CA 1.014 57.340 56.287 0.065 0.000 0.739 312 K CB -2.422 30.093 32.500 0.025 0.000 1.351 312 K HN 0.659 nan 8.250 nan 0.000 0.463 313 F N 1.411 121.356 119.950 -0.009 0.000 2.161 313 F HA -0.205 4.323 4.527 0.001 0.000 0.300 313 F C 1.580 177.404 175.800 0.041 0.000 1.089 313 F CA 1.919 59.918 58.000 -0.003 0.000 1.282 313 F CB 0.260 39.254 39.000 -0.010 0.000 1.010 313 F HN 0.150 nan 8.300 nan 0.000 0.485 314 D N -0.431 120.085 120.400 0.193 0.000 2.349 314 D HA 0.002 4.643 4.640 0.001 0.000 0.215 314 D C -0.214 176.129 176.300 0.071 0.000 1.016 314 D CA 0.453 54.530 54.000 0.130 0.000 0.870 314 D CB -0.362 40.532 40.800 0.158 0.000 0.917 314 D HN 0.244 nan 8.370 nan 0.000 0.524 315 D N 0.317 120.751 120.400 0.057 0.000 2.316 315 D HA 0.152 4.793 4.640 0.001 0.000 0.245 315 D C -0.133 176.220 176.300 0.088 0.000 1.171 315 D CA -0.280 53.757 54.000 0.061 0.000 0.856 315 D CB 0.595 41.414 40.800 0.031 0.000 1.090 315 D HN -0.102 nan 8.370 nan 0.000 0.476 316 F N 0.000 119.908 119.950 -0.070 0.000 2.286 316 F HA 0.000 4.528 4.527 0.001 0.000 0.279 316 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 316 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574