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 2c90_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.062 0.000 1.063 16 I CA 0.000 61.341 61.300 0.068 0.000 1.566 16 I CB 0.000 38.023 38.000 0.038 0.000 1.214 17 V N 5.904 125.862 119.914 0.072 0.000 2.465 17 V HA 0.377 4.498 4.120 0.001 0.000 0.279 17 V C 0.944 177.076 176.094 0.063 0.000 1.045 17 V CA -0.192 62.146 62.300 0.063 0.000 0.938 17 V CB 1.089 32.951 31.823 0.064 0.000 0.986 17 V HN 0.862 nan 8.190 nan 0.000 0.467 18 E N 1.534 121.762 120.200 0.047 0.000 2.637 18 E HA -0.176 4.174 4.350 0.001 0.000 0.265 18 E C 0.608 177.233 176.600 0.042 0.000 1.073 18 E CA 0.913 57.338 56.400 0.040 0.000 0.778 18 E CB -1.208 28.517 29.700 0.043 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N 0.095 108.916 108.800 0.035 0.000 2.543 19 G HA2 0.635 4.596 3.960 0.001 0.000 0.267 19 G HA3 0.635 4.596 3.960 0.001 0.000 0.267 19 G C 0.126 175.033 174.900 0.012 0.000 1.406 19 G CA 0.381 45.497 45.100 0.026 0.000 1.048 19 G HN 0.295 nan 8.290 nan 0.000 0.548 20 S N -1.411 114.289 115.700 0.000 0.000 2.704 20 S HA 0.518 4.988 4.470 0.001 0.000 0.296 20 S C -1.499 173.089 174.600 -0.019 0.000 1.138 20 S CA -0.856 57.341 58.200 -0.004 0.000 0.875 20 S CB 1.974 65.174 63.200 0.001 0.000 1.151 20 S HN 0.341 nan 8.310 nan 0.000 0.500 21 D N 1.715 122.109 120.400 -0.011 0.000 2.425 21 D HA 0.507 5.148 4.640 0.001 0.000 0.247 21 D C 0.556 176.859 176.300 0.005 0.000 1.147 21 D CA 0.374 54.367 54.000 -0.012 0.000 0.879 21 D CB 0.898 41.710 40.800 0.019 0.000 1.179 21 D HN 0.853 nan 8.370 nan 0.000 0.456 22 A N 3.144 125.960 122.820 -0.007 0.000 2.520 22 A HA 0.046 4.366 4.320 0.001 0.000 0.235 22 A C 0.642 178.278 177.584 0.087 0.000 1.065 22 A CA 0.071 52.113 52.037 0.008 0.000 0.764 22 A CB 0.160 19.144 19.000 -0.027 0.000 1.002 22 A HN 0.569 nan 8.150 nan 0.000 0.502 23 E N 0.444 120.628 120.200 -0.026 0.000 2.342 23 E HA 0.289 4.640 4.350 0.001 0.000 0.257 23 E C -0.174 176.318 176.600 -0.179 0.000 1.150 23 E CA -0.670 55.682 56.400 -0.081 0.000 0.926 23 E CB 0.536 30.185 29.700 -0.084 0.000 1.074 23 E HN 0.506 nan 8.360 nan 0.000 0.449 24 I N 1.651 122.069 120.570 -0.254 0.000 2.556 24 I HA 0.030 4.200 4.170 0.001 0.000 0.284 24 I C 1.366 177.405 176.117 -0.129 0.000 1.114 24 I CA 0.692 61.833 61.300 -0.265 0.000 1.418 24 I CB -0.363 37.519 38.000 -0.197 0.000 1.394 24 I HN 0.890 nan 8.210 nan 0.000 0.552 25 G N 5.544 114.296 108.800 -0.080 0.000 2.203 25 G HA2 -0.324 3.637 3.960 0.001 0.000 0.263 25 G HA3 -0.324 3.637 3.960 0.001 0.000 0.263 25 G C 0.868 175.581 174.900 -0.312 0.000 1.012 25 G CA 0.676 45.681 45.100 -0.159 0.000 0.749 25 G HN 0.682 nan 8.290 nan 0.000 0.512 26 M N -0.363 119.042 119.600 -0.325 0.000 2.476 26 M HA 0.300 4.780 4.480 0.001 0.000 0.262 26 M C 1.377 177.278 176.300 -0.665 0.000 1.111 26 M CA 1.643 56.704 55.300 -0.397 0.000 1.127 26 M CB 0.444 32.882 32.600 -0.270 0.000 1.376 26 M HN 0.353 nan 8.290 nan 0.000 0.465 27 S N 0.830 116.103 115.700 -0.712 0.000 2.472 27 S HA 0.329 4.800 4.470 0.001 0.000 0.191 27 S C -2.096 171.872 174.600 -1.053 0.000 1.244 27 S CA -1.104 56.488 58.200 -1.013 0.000 1.227 27 S CB 0.436 63.308 63.200 -0.545 0.000 1.381 27 S HN 0.216 nan 8.310 nan 0.000 0.394 28 P HA 0.043 nan 4.420 nan 0.000 0.234 28 P C 0.619 177.747 177.300 -0.288 0.000 1.167 28 P CA 0.360 63.123 63.100 -0.562 0.000 0.763 28 P CB -0.407 31.027 31.700 -0.443 0.000 0.835 29 W N -1.021 120.268 121.300 -0.019 0.000 3.197 29 W HA 0.391 5.052 4.660 0.001 0.000 0.274 29 W C 0.622 177.176 176.519 0.057 0.000 1.297 29 W CA -0.568 56.782 57.345 0.009 0.000 1.662 29 W CB -1.325 28.134 29.460 -0.002 0.000 1.106 29 W HN -0.157 nan 8.180 nan 0.000 0.663 30 Q N 2.367 122.200 119.800 0.056 0.000 2.271 30 Q HA 0.293 4.633 4.340 0.001 0.000 0.273 30 Q C -0.690 175.461 176.000 0.251 0.000 1.051 30 Q CA 0.186 56.074 55.803 0.142 0.000 0.901 30 Q CB 0.810 29.526 28.738 -0.037 0.000 1.174 30 Q HN 0.113 nan 8.270 nan 0.000 0.385 31 V N 5.431 125.525 119.914 0.300 0.000 2.815 31 V HA 0.488 4.609 4.120 0.001 0.000 0.314 31 V C -0.273 176.035 176.094 0.356 0.000 1.064 31 V CA -0.927 61.546 62.300 0.288 0.000 0.952 31 V CB 1.942 33.901 31.823 0.226 0.000 1.020 31 V HN 0.926 nan 8.190 nan 0.000 0.439 32 M N 4.241 123.980 119.600 0.232 0.000 2.167 32 M HA 0.508 4.989 4.480 0.001 0.000 0.333 32 M C -1.405 174.979 176.300 0.140 0.000 1.030 32 M CA -0.546 54.842 55.300 0.147 0.000 0.963 32 M CB 1.136 33.613 32.600 -0.205 0.000 1.589 32 M HN 0.569 nan 8.290 nan 0.000 0.431 33 L N 5.635 126.956 121.223 0.164 0.000 2.313 33 L HA 0.386 4.726 4.340 0.001 0.000 0.282 33 L C -1.614 175.360 176.870 0.172 0.000 1.092 33 L CA -0.064 54.862 54.840 0.144 0.000 0.831 33 L CB 0.544 42.666 42.059 0.104 0.000 1.159 33 L HN 0.724 nan 8.230 nan 0.000 0.442 34 F N 5.028 124.969 119.950 -0.015 0.000 2.518 34 F HA 0.434 4.962 4.527 0.001 0.000 0.323 34 F C 0.102 175.886 175.800 -0.025 0.000 1.129 34 F CA -0.749 57.229 58.000 -0.035 0.000 0.920 34 F CB 1.323 40.290 39.000 -0.055 0.000 1.160 34 F HN 0.380 nan 8.300 nan 0.000 0.440 35 R N 4.199 124.432 120.500 -0.445 0.000 2.490 35 R HA 0.214 4.555 4.340 0.001 0.000 0.280 35 R C 0.753 176.889 176.300 -0.275 0.000 1.077 35 R CA -0.123 55.804 56.100 -0.288 0.000 1.065 35 R CB 1.000 31.131 30.300 -0.281 0.000 1.003 35 R HN 0.788 nan 8.270 nan 0.000 0.470 36 K N 2.489 122.838 120.400 -0.084 0.000 2.486 36 K HA 0.060 4.381 4.320 0.001 0.000 0.194 36 K C -1.508 175.064 176.600 -0.046 0.000 1.033 36 K CA -0.128 56.154 56.287 -0.008 0.000 1.004 36 K CB -0.453 32.055 32.500 0.013 0.000 0.798 36 K HN 0.546 nan 8.250 nan 0.000 0.495 37 P HA -0.150 nan 4.420 nan 0.000 0.272 37 P C -0.751 176.450 177.300 -0.166 0.000 1.225 37 P CA 0.542 63.584 63.100 -0.095 0.000 0.800 37 P CB 0.431 32.081 31.700 -0.083 0.000 0.894 38 Q N 1.064 120.775 119.800 -0.148 0.000 2.323 38 Q HA 0.180 4.521 4.340 0.001 0.000 0.257 38 Q C 0.226 175.960 176.000 -0.443 0.000 1.022 38 Q CA 0.241 55.884 55.803 -0.266 0.000 0.919 38 Q CB 0.284 29.059 28.738 0.063 0.000 1.220 38 Q HN 0.461 nan 8.270 nan 0.000 0.427 39 E N 1.698 121.341 120.200 -0.929 0.000 2.390 39 E HA 0.326 4.677 4.350 0.001 0.000 0.280 39 E C -1.439 174.754 176.600 -0.679 0.000 0.992 39 E CA -1.061 54.979 56.400 -0.600 0.000 0.790 39 E CB 0.845 30.372 29.700 -0.289 0.000 1.248 39 E HN 0.272 nan 8.360 nan 0.000 0.447 40 L N 2.361 123.453 121.223 -0.220 0.000 2.453 40 L HA 0.178 4.518 4.340 0.001 0.000 0.272 40 L C -0.454 176.387 176.870 -0.048 0.000 1.182 40 L CA 0.370 55.189 54.840 -0.035 0.000 0.858 40 L CB 0.331 42.425 42.059 0.059 0.000 1.120 40 L HN 0.843 nan 8.230 nan 0.000 0.474 41 L N 3.380 124.600 121.223 -0.005 0.000 2.541 41 L HA 0.296 4.637 4.340 0.001 0.000 0.187 41 L C 0.257 177.167 176.870 0.067 0.000 1.098 41 L CA 0.070 54.917 54.840 0.010 0.000 0.846 41 L CB 0.326 42.379 42.059 -0.009 0.000 1.151 41 L HN 0.593 nan 8.230 nan 0.000 0.492 42 c N -1.404 117.252 118.600 0.094 0.000 3.332 42 c HA 0.685 5.256 4.570 0.001 0.000 0.329 42 c C 0.385 174.586 174.090 0.184 0.000 1.434 42 c CA -0.913 55.489 56.329 0.122 0.000 1.314 42 c CB 1.247 43.794 42.510 0.061 0.000 1.664 42 c HN 0.467 nan 8.230 nan 0.000 0.457 43 G N -0.021 108.907 108.800 0.214 0.000 2.557 43 G HA2 0.873 4.834 3.960 0.001 0.000 0.302 43 G HA3 0.873 4.834 3.960 0.001 0.000 0.302 43 G C -0.710 174.317 174.900 0.210 0.000 1.311 43 G CA 0.374 45.636 45.100 0.271 0.000 1.030 43 G HN 1.612 nan 8.290 nan 0.000 0.509 44 A N -1.256 121.705 122.820 0.235 0.000 2.483 44 A HA 0.801 5.121 4.320 0.001 0.000 0.294 44 A C -0.540 177.190 177.584 0.242 0.000 1.077 44 A CA 0.208 52.373 52.037 0.213 0.000 0.633 44 A CB 0.943 20.058 19.000 0.192 0.000 1.318 44 A HN 2.164 nan 8.150 nan 0.000 0.455 45 S N -0.405 115.438 115.700 0.238 0.000 2.548 45 S HA 0.633 5.104 4.470 0.001 0.000 0.276 45 S C -1.214 173.533 174.600 0.246 0.000 1.129 45 S CA -0.519 57.839 58.200 0.264 0.000 0.931 45 S CB 1.373 64.719 63.200 0.243 0.000 1.068 45 S HN 1.848 nan 8.310 nan 0.000 0.480 46 L N 4.498 125.879 121.223 0.263 0.000 2.315 46 L HA 0.506 4.846 4.340 0.001 0.000 0.283 46 L C 0.738 177.718 176.870 0.182 0.000 1.089 46 L CA -0.171 54.805 54.840 0.227 0.000 0.833 46 L CB 0.286 42.471 42.059 0.209 0.000 1.170 46 L HN 0.865 nan 8.230 nan 0.000 0.442 47 I N 1.037 121.717 120.570 0.183 0.000 4.035 47 I HA 0.355 4.526 4.170 0.001 0.000 0.321 47 I C 0.535 176.736 176.117 0.140 0.000 1.289 47 I CA 0.278 61.653 61.300 0.125 0.000 1.236 47 I CB 0.229 38.303 38.000 0.124 0.000 1.076 47 I HN 0.610 nan 8.210 nan 0.000 0.418 48 S N 0.802 116.641 115.700 0.233 0.000 2.752 48 S HA 0.210 4.680 4.470 0.001 0.000 0.284 48 S C 0.178 174.992 174.600 0.357 0.000 1.189 48 S CA 0.061 58.431 58.200 0.282 0.000 0.835 48 S CB 1.082 64.480 63.200 0.330 0.000 1.192 48 S HN 0.329 nan 8.310 nan 0.000 0.506 49 D N -0.068 120.558 120.400 0.377 0.000 2.348 49 D HA -0.021 4.619 4.640 0.001 0.000 0.216 49 D C 1.135 177.526 176.300 0.151 0.000 0.970 49 D CA 0.624 54.800 54.000 0.293 0.000 0.889 49 D CB -0.150 40.650 40.800 -0.001 0.000 0.912 49 D HN 0.555 nan 8.370 nan 0.000 0.524 50 R N -1.842 118.734 120.500 0.127 0.000 2.549 50 R HA 0.218 4.559 4.340 0.001 0.000 0.361 50 R C -1.007 175.171 176.300 -0.203 0.000 0.969 50 R CA -0.457 55.606 56.100 -0.062 0.000 1.158 50 R CB 0.522 30.724 30.300 -0.162 0.000 1.456 50 R HN -0.047 nan 8.270 nan 0.000 0.540 51 W N 0.361 121.731 121.300 0.117 0.000 2.619 51 W HA 0.489 5.149 4.660 0.001 0.000 0.327 51 W C -0.859 175.738 176.519 0.129 0.000 1.027 51 W CA -0.741 56.675 57.345 0.118 0.000 1.233 51 W CB 1.930 31.446 29.460 0.094 0.000 1.370 51 W HN -0.329 nan 8.180 nan 0.000 0.453 52 V N 4.946 125.081 119.914 0.368 0.000 2.513 52 V HA 0.438 4.559 4.120 0.001 0.000 0.299 52 V C -0.701 175.581 176.094 0.313 0.000 1.035 52 V CA -1.064 61.409 62.300 0.288 0.000 0.889 52 V CB 1.607 33.557 31.823 0.212 0.000 0.988 52 V HN 0.329 nan 8.190 nan 0.000 0.440 53 L N 4.258 125.641 121.223 0.267 0.000 2.295 53 L HA 0.819 5.159 4.340 0.001 0.000 0.285 53 L C 0.004 177.004 176.870 0.216 0.000 1.035 53 L CA 0.948 55.941 54.840 0.255 0.000 0.806 53 L CB 1.777 43.975 42.059 0.232 0.000 1.214 53 L HN 0.855 nan 8.230 nan 0.000 0.426 54 T N 2.885 117.555 114.554 0.194 0.000 2.696 54 T HA 0.818 5.169 4.350 0.001 0.000 0.291 54 T C -1.314 173.428 174.700 0.069 0.000 1.095 54 T CA -0.096 62.081 62.100 0.127 0.000 1.026 54 T CB 1.288 70.215 68.868 0.098 0.000 1.390 54 T HN 0.809 nan 8.240 nan 0.000 0.513 55 A N 0.714 123.514 122.820 -0.033 0.000 2.301 55 A HA 0.702 5.023 4.320 0.001 0.000 0.298 55 A C 1.475 178.906 177.584 -0.256 0.000 1.185 55 A CA 0.226 52.180 52.037 -0.139 0.000 0.830 55 A CB 0.271 19.114 19.000 -0.262 0.000 1.112 55 A HN 1.165 nan 8.150 nan 0.000 0.508 56 A N 1.568 124.199 122.820 -0.315 0.000 1.978 56 A HA -0.202 4.118 4.320 0.001 0.000 0.220 56 A C 1.785 179.077 177.584 -0.486 0.000 1.170 56 A CA 1.905 53.624 52.037 -0.529 0.000 0.636 56 A CB -1.024 17.318 19.000 -1.097 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -2.019 116.882 119.070 -0.283 0.000 2.546 57 H HA -0.035 4.522 4.556 0.001 0.000 0.277 57 H C 1.629 176.968 175.328 0.017 0.000 1.004 57 H CA 1.230 57.280 56.048 0.003 0.000 1.231 57 H CB -0.678 29.177 29.762 0.155 0.000 1.382 57 H HN 0.436 nan 8.280 nan 0.000 0.580 58 c N 1.090 119.490 118.600 -0.334 0.000 2.481 58 c HA 0.250 4.820 4.570 0.001 0.000 0.275 58 c C 1.319 175.374 174.090 -0.059 0.000 1.419 58 c CA -0.208 56.026 56.329 -0.159 0.000 1.773 58 c CB -0.821 41.584 42.510 -0.175 0.000 1.862 58 c HN 0.335 nan 8.230 nan 0.000 0.530 59 L N 0.257 121.441 121.223 -0.064 0.000 2.313 59 L HA 0.435 4.775 4.340 0.001 0.000 0.268 59 L C 0.699 177.557 176.870 -0.021 0.000 1.010 59 L CA -0.140 54.679 54.840 -0.035 0.000 0.814 59 L CB 1.513 43.553 42.059 -0.031 0.000 1.304 59 L HN 0.098 nan 8.230 nan 0.000 0.441 60 T N -3.161 111.369 114.554 -0.040 0.000 2.849 60 T HA 0.234 4.585 4.350 0.001 0.000 0.276 60 T C 0.765 175.436 174.700 -0.048 0.000 0.971 60 T CA -0.669 61.403 62.100 -0.048 0.000 0.949 60 T CB 1.047 69.887 68.868 -0.046 0.000 1.093 60 T HN 0.488 nan 8.240 nan 0.000 0.545 61 E N 0.252 120.416 120.200 -0.061 0.000 2.118 61 E HA -0.113 4.237 4.350 0.001 0.000 0.195 61 E C 1.934 178.511 176.600 -0.038 0.000 0.992 61 E CA 1.125 57.490 56.400 -0.058 0.000 0.804 61 E CB -0.232 29.421 29.700 -0.079 0.000 0.741 61 E HN 0.549 nan 8.360 nan 0.000 0.458 62 N N 0.247 118.925 118.700 -0.036 0.000 2.463 62 N HA -0.080 4.661 4.740 0.001 0.000 0.181 62 N C 0.319 175.816 175.510 -0.021 0.000 1.078 62 N CA 0.485 53.519 53.050 -0.027 0.000 0.902 62 N CB 0.186 38.656 38.487 -0.028 0.000 0.970 62 N HN 0.119 nan 8.380 nan 0.000 0.451 63 D N 0.382 120.767 120.400 -0.025 0.000 2.269 63 D HA 0.081 4.722 4.640 0.001 0.000 0.208 63 D C 0.226 176.515 176.300 -0.019 0.000 0.963 63 D CA 0.715 54.699 54.000 -0.027 0.000 0.864 63 D CB 0.395 41.175 40.800 -0.034 0.000 0.936 63 D HN 0.196 nan 8.370 nan 0.000 0.505 64 L N 0.088 121.308 121.223 -0.005 0.000 2.341 64 L HA 0.505 4.846 4.340 0.001 0.000 0.267 64 L C -0.540 176.357 176.870 0.045 0.000 1.009 64 L CA -0.784 54.066 54.840 0.017 0.000 0.819 64 L CB 2.368 44.435 42.059 0.014 0.000 1.323 64 L HN -0.250 nan 8.230 nan 0.000 0.425 65 L N 1.904 123.185 121.223 0.096 0.000 2.354 65 L HA 0.718 5.059 4.340 0.001 0.000 0.264 65 L C -0.648 176.293 176.870 0.118 0.000 1.008 65 L CA -1.146 53.758 54.840 0.106 0.000 0.819 65 L CB 2.489 44.634 42.059 0.143 0.000 1.339 65 L HN 0.379 nan 8.230 nan 0.000 0.420 66 V N -0.167 119.796 119.914 0.082 0.000 2.483 66 V HA 0.634 4.755 4.120 0.001 0.000 0.295 66 V C -0.551 175.573 176.094 0.049 0.000 1.035 66 V CA -0.696 61.655 62.300 0.085 0.000 0.896 66 V CB 1.620 33.497 31.823 0.091 0.000 0.986 66 V HN 0.761 nan 8.190 nan 0.000 0.447 67 R N 4.827 125.343 120.500 0.026 0.000 2.371 67 R HA 0.688 5.029 4.340 0.001 0.000 0.312 67 R C -1.148 175.170 176.300 0.030 0.000 0.980 67 R CA -0.443 55.638 56.100 -0.031 0.000 0.867 67 R CB 1.623 31.813 30.300 -0.183 0.000 1.163 67 R HN 0.775 nan 8.270 nan 0.000 0.492 68 I N 0.604 121.211 120.570 0.062 0.000 2.498 68 I HA 0.461 4.632 4.170 0.001 0.000 0.301 68 I C 1.211 177.383 176.117 0.093 0.000 0.984 68 I CA -0.168 61.199 61.300 0.110 0.000 1.204 68 I CB 1.893 39.972 38.000 0.133 0.000 1.362 68 I HN 0.846 nan 8.210 nan 0.000 0.471 69 G N 3.146 112.018 108.800 0.120 0.000 2.176 69 G HA2 -0.206 3.755 3.960 0.001 0.000 0.232 69 G HA3 -0.206 3.755 3.960 0.001 0.000 0.232 69 G C 0.165 175.110 174.900 0.075 0.000 0.986 69 G CA -0.468 44.698 45.100 0.110 0.000 0.643 69 G HN 0.551 nan 8.290 nan 0.000 0.522 70 K N -0.966 119.518 120.400 0.141 0.000 2.098 70 K HA 0.626 4.946 4.320 0.001 0.000 0.257 70 K C 0.693 177.523 176.600 0.384 0.000 0.999 70 K CA -0.334 56.062 56.287 0.180 0.000 0.924 70 K CB 1.303 33.873 32.500 0.118 0.000 1.028 70 K HN 0.296 nan 8.250 nan 0.000 0.466 71 H N -0.327 118.870 119.070 0.212 0.000 1.920 71 H HA 0.102 4.659 4.556 0.001 0.000 0.186 71 H C 0.042 175.580 175.328 0.351 0.000 0.924 71 H CA 0.268 56.438 56.048 0.203 0.000 1.039 71 H CB 0.188 29.964 29.762 0.024 0.000 1.126 71 H HN 0.473 nan 8.280 nan 0.000 0.379 72 S N 1.086 116.866 115.700 0.132 0.000 2.549 72 S HA 0.068 4.539 4.470 0.001 0.000 0.283 72 S C 1.480 176.105 174.600 0.042 0.000 1.320 72 S CA -0.070 58.165 58.200 0.058 0.000 1.058 72 S CB 0.766 63.972 63.200 0.011 0.000 0.882 72 S HN 0.544 nan 8.310 nan 0.000 0.498 73 R N 2.342 122.865 120.500 0.039 0.000 2.082 73 R HA -0.095 4.246 4.340 0.001 0.000 0.228 73 R C 2.191 178.332 176.300 -0.265 0.000 1.140 73 R CA 2.413 58.343 56.100 -0.284 0.000 0.920 73 R CB -0.996 29.315 30.300 0.018 0.000 0.828 73 R HN 0.878 nan 8.270 nan 0.000 0.430 74 T N -1.035 113.461 114.554 -0.097 0.000 3.035 74 T HA 0.013 4.364 4.350 0.001 0.000 0.259 74 T C 1.014 175.687 174.700 -0.046 0.000 1.078 74 T CA 0.056 62.126 62.100 -0.049 0.000 1.132 74 T CB -0.237 68.632 68.868 0.001 0.000 0.900 74 T HN 0.354 nan 8.240 nan 0.000 0.480 75 R N -0.022 120.451 120.500 -0.046 0.000 2.582 75 R HA 0.370 4.710 4.340 0.001 0.000 0.271 75 R C 0.040 176.324 176.300 -0.027 0.000 1.078 75 R CA -0.799 55.290 56.100 -0.019 0.000 1.127 75 R CB 0.235 30.524 30.300 -0.019 0.000 1.038 75 R HN 0.268 nan 8.270 nan 0.000 0.500 76 Y N 1.807 122.046 120.300 -0.103 0.000 2.488 76 Y HA 0.435 4.986 4.550 0.001 0.000 0.385 76 Y C -0.328 175.516 175.900 -0.093 0.000 1.371 76 Y CA -0.843 57.185 58.100 -0.120 0.000 1.712 76 Y CB 0.818 39.215 38.460 -0.105 0.000 1.715 76 Y HN 0.760 nan 8.280 nan 0.000 0.607 77 R N 0.887 121.048 120.500 -0.565 0.000 2.633 77 R HA 0.189 4.530 4.340 0.001 0.000 0.255 77 R C -0.921 175.254 176.300 -0.208 0.000 1.106 77 R CA 0.207 56.086 56.100 -0.367 0.000 0.959 77 R CB 0.370 30.617 30.300 -0.087 0.000 1.259 77 R HN 0.983 nan 8.270 nan 0.000 0.453 78 N N 2.016 120.637 118.700 -0.133 0.000 2.936 78 N HA -0.252 4.488 4.740 0.001 0.000 0.236 78 N C 0.357 175.817 175.510 -0.083 0.000 0.930 78 N CA 1.407 54.414 53.050 -0.071 0.000 0.966 78 N CB -0.659 37.801 38.487 -0.045 0.000 1.090 78 N HN 0.526 nan 8.380 nan 0.000 0.592 79 I N 0.221 120.693 120.570 -0.163 0.000 3.669 79 I HA 0.010 4.181 4.170 0.001 0.000 0.255 79 I C 0.922 176.963 176.117 -0.127 0.000 1.144 79 I CA -0.126 61.054 61.300 -0.201 0.000 1.447 79 I CB 0.165 37.929 38.000 -0.392 0.000 1.622 79 I HN 0.133 nan 8.210 nan 0.000 0.435 80 E N 2.951 123.036 120.200 -0.193 0.000 2.392 80 E HA 0.248 4.598 4.350 0.001 0.000 0.256 80 E C -0.836 175.730 176.600 -0.057 0.000 1.145 80 E CA -0.400 55.928 56.400 -0.119 0.000 0.929 80 E CB 0.695 30.286 29.700 -0.181 0.000 0.998 80 E HN -0.042 nan 8.360 nan 0.000 0.442 81 K N 1.623 122.026 120.400 0.004 0.000 2.378 81 K HA 0.475 4.796 4.320 0.001 0.000 0.252 81 K C -0.665 175.956 176.600 0.035 0.000 0.931 81 K CA -0.625 55.684 56.287 0.036 0.000 0.794 81 K CB 1.821 34.358 32.500 0.062 0.000 1.181 81 K HN 0.551 nan 8.250 nan 0.000 0.425 82 I N 1.201 121.798 120.570 0.045 0.000 2.404 82 I HA 0.314 4.485 4.170 0.001 0.000 0.293 82 I C -0.032 176.102 176.117 0.029 0.000 0.992 82 I CA -0.559 60.758 61.300 0.027 0.000 1.149 82 I CB 1.900 39.915 38.000 0.025 0.000 1.315 82 I HN 0.323 nan 8.210 nan 0.000 0.446 83 S N 6.189 121.907 115.700 0.029 0.000 2.568 83 S HA 0.656 5.127 4.470 0.001 0.000 0.293 83 S C -0.459 174.153 174.600 0.020 0.000 1.089 83 S CA -0.764 57.450 58.200 0.024 0.000 0.945 83 S CB 2.142 65.360 63.200 0.030 0.000 1.077 83 S HN 0.448 nan 8.310 nan 0.000 0.485 84 M N 2.700 122.302 119.600 0.004 0.000 2.318 84 M HA 0.454 4.935 4.480 0.001 0.000 0.347 84 M C -0.824 175.464 176.300 -0.019 0.000 1.175 84 M CA -0.505 54.793 55.300 -0.004 0.000 1.075 84 M CB 0.754 33.347 32.600 -0.012 0.000 1.614 84 M HN 0.353 nan 8.290 nan 0.000 0.456 85 L N 1.619 122.829 121.223 -0.023 0.000 2.371 85 L HA 0.238 4.578 4.340 0.001 0.000 0.272 85 L C 1.091 177.919 176.870 -0.071 0.000 1.124 85 L CA -0.051 54.762 54.840 -0.045 0.000 0.816 85 L CB 0.630 42.668 42.059 -0.036 0.000 1.129 85 L HN 0.872 nan 8.230 nan 0.000 0.448 86 E N 1.498 121.636 120.200 -0.103 0.000 2.290 86 E HA 0.039 4.390 4.350 0.001 0.000 0.197 86 E C -0.102 176.409 176.600 -0.149 0.000 0.948 86 E CA 0.371 56.704 56.400 -0.111 0.000 0.895 86 E CB 0.807 30.437 29.700 -0.116 0.000 0.865 86 E HN 0.488 nan 8.360 nan 0.000 0.486 87 K N 0.189 120.472 120.400 -0.196 0.000 2.562 87 K HA 0.416 4.737 4.320 0.001 0.000 0.267 87 K C -1.708 174.666 176.600 -0.377 0.000 0.938 87 K CA -0.385 55.693 56.287 -0.348 0.000 0.840 87 K CB 1.535 33.744 32.500 -0.484 0.000 1.390 87 K HN -0.046 nan 8.250 nan 0.000 0.428 88 I N 3.857 124.167 120.570 -0.433 0.000 2.412 88 I HA 0.395 4.566 4.170 0.001 0.000 0.296 88 I C -0.915 174.928 176.117 -0.457 0.000 0.987 88 I CA -0.910 60.231 61.300 -0.264 0.000 1.180 88 I CB 1.108 39.046 38.000 -0.104 0.000 1.340 88 I HN 0.517 nan 8.210 nan 0.000 0.455 89 Y N 6.071 126.493 120.300 0.204 0.000 2.332 89 Y HA 0.450 5.001 4.550 0.001 0.000 0.326 89 Y C -0.164 175.979 175.900 0.404 0.000 0.978 89 Y CA -0.922 57.350 58.100 0.288 0.000 1.205 89 Y CB 1.020 39.676 38.460 0.327 0.000 1.131 89 Y HN 0.223 nan 8.280 nan 0.000 0.462 90 I N 3.002 123.816 120.570 0.407 0.000 2.440 90 I HA 0.101 4.272 4.170 0.001 0.000 0.294 90 I C 0.688 176.983 176.117 0.297 0.000 0.995 90 I CA -0.658 60.816 61.300 0.289 0.000 1.306 90 I CB 0.690 38.811 38.000 0.202 0.000 1.407 90 I HN 0.653 nan 8.210 nan 0.000 0.501 91 H N 8.520 127.500 119.070 -0.150 0.000 3.070 91 H HA 0.034 4.590 4.556 0.001 0.000 0.313 91 H C -1.506 173.780 175.328 -0.070 0.000 0.997 91 H CA -0.920 54.808 56.048 -0.534 0.000 1.438 91 H CB 1.152 30.415 29.762 -0.831 0.000 1.455 91 H HN 0.318 nan 8.280 nan 0.000 0.575 92 P HA -0.108 nan 4.420 nan 0.000 0.221 92 P C 0.377 177.806 177.300 0.215 0.000 1.145 92 P CA 1.228 64.441 63.100 0.188 0.000 0.795 92 P CB 0.300 32.089 31.700 0.148 0.000 0.775 93 R N -1.627 119.065 120.500 0.321 0.000 2.613 93 R HA 0.132 4.473 4.340 0.001 0.000 0.361 93 R C 0.138 176.464 176.300 0.044 0.000 1.072 93 R CA -0.739 55.444 56.100 0.139 0.000 1.089 93 R CB -0.405 29.956 30.300 0.102 0.000 1.343 93 R HN 0.103 nan 8.270 nan 0.000 0.571 94 Y N 2.485 122.778 120.300 -0.012 0.000 2.804 94 Y HA -0.089 4.461 4.550 0.001 0.000 0.338 94 Y C 0.005 175.891 175.900 -0.024 0.000 1.252 94 Y CA -0.481 57.599 58.100 -0.034 0.000 1.576 94 Y CB -0.050 38.450 38.460 0.066 0.000 1.223 94 Y HN -0.065 nan 8.280 nan 0.000 0.536 95 N N 8.744 127.235 118.700 -0.348 0.000 2.719 95 N HA 0.022 4.762 4.740 0.001 0.000 0.243 95 N C -0.261 174.868 175.510 -0.635 0.000 1.104 95 N CA -0.616 52.125 53.050 -0.516 0.000 0.981 95 N CB -0.249 38.051 38.487 -0.311 0.000 1.290 95 N HN 0.782 nan 8.380 nan 0.000 0.513 96 W N 3.320 124.114 121.300 -0.843 0.000 2.423 96 W HA 0.175 4.836 4.660 0.001 0.000 0.447 96 W C 0.783 177.118 176.519 -0.308 0.000 0.711 96 W CA -0.680 56.309 57.345 -0.593 0.000 2.283 96 W CB -0.946 28.200 29.460 -0.523 0.000 0.914 96 W HN 0.521 nan 8.180 nan 0.000 0.641 97 E N 3.012 123.024 120.200 -0.314 0.000 2.675 97 E HA -0.387 3.963 4.350 0.001 0.000 0.244 97 E C 1.178 177.610 176.600 -0.280 0.000 0.956 97 E CA 3.453 59.699 56.400 -0.257 0.000 1.237 97 E CB -0.335 29.222 29.700 -0.239 0.000 1.217 97 E HN 0.455 nan 8.360 nan 0.000 0.503 98 N N -0.908 117.619 118.700 -0.288 0.000 2.232 98 N HA 0.104 4.845 4.740 0.001 0.000 0.240 98 N C -0.154 175.159 175.510 -0.327 0.000 1.307 98 N CA 0.370 53.189 53.050 -0.384 0.000 0.859 98 N CB 0.093 38.408 38.487 -0.286 0.000 1.260 98 N HN 0.413 nan 8.380 nan 0.000 0.501 99 L N -0.231 120.884 121.223 -0.180 0.000 3.717 99 L HA -0.239 4.102 4.340 0.001 0.000 0.414 99 L C -0.636 176.321 176.870 0.145 0.000 1.228 99 L CA 0.622 55.503 54.840 0.069 0.000 0.918 99 L CB -1.936 40.179 42.059 0.093 0.000 1.865 99 L HN 0.246 nan 8.230 nan 0.000 0.922 100 D N 1.634 122.054 120.400 0.033 0.000 2.390 100 D HA 0.295 4.935 4.640 0.001 0.000 0.249 100 D C 0.900 177.214 176.300 0.023 0.000 1.144 100 D CA 0.237 54.255 54.000 0.030 0.000 0.880 100 D CB 0.473 41.249 40.800 -0.040 0.000 1.182 100 D HN 0.216 nan 8.370 nan 0.000 0.451 101 R N 2.151 122.636 120.500 -0.025 0.000 3.246 101 R HA -0.188 4.153 4.340 0.001 0.000 0.260 101 R C -0.891 175.390 176.300 -0.031 0.000 1.034 101 R CA 0.327 56.315 56.100 -0.186 0.000 0.691 101 R CB -1.774 28.200 30.300 -0.544 0.000 1.186 101 R HN 0.476 nan 8.270 nan 0.000 0.416 102 D N 1.428 121.880 120.400 0.087 0.000 2.558 102 D HA 0.362 5.003 4.640 0.001 0.000 0.221 102 D C -0.249 176.044 176.300 -0.012 0.000 1.143 102 D CA 0.093 54.144 54.000 0.084 0.000 1.010 102 D CB 0.131 41.086 40.800 0.258 0.000 1.068 102 D HN 0.377 nan 8.370 nan 0.000 0.511 103 I N 1.049 121.554 120.570 -0.108 0.000 2.752 103 I HA 0.676 4.846 4.170 0.001 0.000 0.295 103 I C -1.647 174.446 176.117 -0.039 0.000 1.219 103 I CA -0.576 60.709 61.300 -0.026 0.000 1.030 103 I CB 1.711 39.721 38.000 0.015 0.000 1.259 103 I HN 0.264 nan 8.210 nan 0.000 0.423 104 A N 6.858 129.766 122.820 0.146 0.000 2.606 104 A HA 0.824 5.144 4.320 0.001 0.000 0.293 104 A C -2.074 175.777 177.584 0.445 0.000 1.082 104 A CA -0.539 51.686 52.037 0.314 0.000 0.685 104 A CB 1.681 20.771 19.000 0.149 0.000 1.284 104 A HN 0.618 nan 8.150 nan 0.000 0.408 105 L N 0.592 122.163 121.223 0.579 0.000 2.319 105 L HA 0.751 5.091 4.340 0.001 0.000 0.267 105 L C -0.455 176.729 176.870 0.523 0.000 1.011 105 L CA -0.512 54.660 54.840 0.554 0.000 0.818 105 L CB 2.049 44.450 42.059 0.569 0.000 1.316 105 L HN 0.760 nan 8.230 nan 0.000 0.432 106 M N 2.085 121.965 119.600 0.467 0.000 2.263 106 M HA 0.387 4.867 4.480 0.001 0.000 0.295 106 M C -0.925 175.428 176.300 0.087 0.000 1.028 106 M CA -0.494 54.953 55.300 0.244 0.000 0.921 106 M CB 2.399 35.084 32.600 0.140 0.000 1.601 106 M HN 0.329 nan 8.290 nan 0.000 0.440 107 K N 3.826 124.123 120.400 -0.171 0.000 2.248 107 K HA 0.569 4.890 4.320 0.001 0.000 0.281 107 K C -1.007 175.408 176.600 -0.308 0.000 1.054 107 K CA -0.377 55.548 56.287 -0.604 0.000 0.903 107 K CB 0.871 32.968 32.500 -0.673 0.000 1.077 107 K HN 0.698 nan 8.250 nan 0.000 0.474 108 L N 3.901 124.958 121.223 -0.276 0.000 2.453 108 L HA 0.154 4.494 4.340 0.001 0.000 0.261 108 L C 1.522 178.310 176.870 -0.138 0.000 1.179 108 L CA -0.159 54.598 54.840 -0.138 0.000 0.813 108 L CB 0.565 42.578 42.059 -0.076 0.000 1.110 108 L HN 0.668 nan 8.230 nan 0.000 0.466 109 K N 0.445 120.794 120.400 -0.085 0.000 2.217 109 K HA 0.006 4.327 4.320 0.001 0.000 0.202 109 K C -0.272 176.292 176.600 -0.061 0.000 1.051 109 K CA 1.138 57.383 56.287 -0.071 0.000 0.952 109 K CB 0.234 32.705 32.500 -0.048 0.000 0.736 109 K HN 0.479 nan 8.250 nan 0.000 0.453 110 K N 0.111 120.479 120.400 -0.054 0.000 2.551 110 K HA 0.267 4.588 4.320 0.001 0.000 0.269 110 K C -2.884 173.691 176.600 -0.042 0.000 0.949 110 K CA -1.984 54.277 56.287 -0.044 0.000 0.849 110 K CB 1.955 34.437 32.500 -0.030 0.000 1.411 110 K HN -0.208 nan 8.250 nan 0.000 0.432 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C -0.368 176.910 177.300 -0.037 0.000 1.220 111 P CA -0.343 62.731 63.100 -0.043 0.000 0.768 111 P CB 0.977 32.637 31.700 -0.067 0.000 0.848 112 V N 3.339 123.257 119.914 0.007 0.000 2.649 112 V HA 0.438 4.559 4.120 0.001 0.000 0.292 112 V C 0.144 176.228 176.094 -0.015 0.000 1.055 112 V CA -0.420 61.908 62.300 0.046 0.000 1.023 112 V CB 0.680 32.585 31.823 0.136 0.000 0.992 112 V HN 0.760 nan 8.190 nan 0.000 0.480 113 A N 6.818 129.638 122.820 0.000 0.000 2.328 113 A HA 0.689 5.010 4.320 0.001 0.000 0.284 113 A C -0.447 177.219 177.584 0.137 0.000 1.160 113 A CA -0.444 51.557 52.037 -0.059 0.000 0.818 113 A CB 0.076 19.061 19.000 -0.025 0.000 1.087 113 A HN 0.694 nan 8.150 nan 0.000 0.504 114 F N 1.472 121.452 119.950 0.050 0.000 2.403 114 F HA 0.590 5.117 4.527 0.001 0.000 0.320 114 F C 1.301 177.137 175.800 0.060 0.000 1.176 114 F CA -0.142 57.900 58.000 0.069 0.000 1.206 114 F CB 0.866 39.917 39.000 0.086 0.000 1.235 114 F HN 0.814 nan 8.300 nan 0.000 0.565 115 S N -0.843 115.016 115.700 0.264 0.000 2.714 115 S HA 0.283 4.754 4.470 0.001 0.000 0.280 115 S C -0.111 174.447 174.600 -0.070 0.000 1.200 115 S CA -0.688 57.565 58.200 0.088 0.000 0.900 115 S CB 0.916 64.182 63.200 0.110 0.000 1.235 115 S HN 0.298 nan 8.310 nan 0.000 0.512 116 D N 0.008 120.198 120.400 -0.350 0.000 2.264 116 D HA 0.119 4.760 4.640 0.001 0.000 0.208 116 D C 0.635 176.548 176.300 -0.645 0.000 0.966 116 D CA 1.340 54.974 54.000 -0.611 0.000 0.864 116 D CB -0.276 39.971 40.800 -0.921 0.000 0.933 116 D HN 0.555 nan 8.370 nan 0.000 0.499 117 Y N -0.581 119.696 120.300 -0.038 0.000 2.467 117 Y HA 0.394 4.945 4.550 0.001 0.000 0.250 117 Y C 0.475 176.348 175.900 -0.046 0.000 1.155 117 Y CA -0.249 57.811 58.100 -0.065 0.000 1.249 117 Y CB 0.714 39.147 38.460 -0.044 0.000 1.146 117 Y HN -0.195 nan 8.280 nan 0.000 0.524 118 I N 0.213 120.833 120.570 0.083 0.000 2.563 118 I HA 0.284 4.455 4.170 0.001 0.000 0.285 118 I C -1.469 174.672 176.117 0.040 0.000 1.123 118 I CA -0.499 60.863 61.300 0.104 0.000 1.059 118 I CB 1.744 39.865 38.000 0.201 0.000 1.229 118 I HN 0.009 nan 8.210 nan 0.000 0.442 119 H N 7.146 126.110 119.070 -0.177 0.000 3.137 119 H HA 0.354 4.910 4.556 0.001 0.000 0.336 119 H C -2.905 172.370 175.328 -0.087 0.000 1.055 119 H CA -0.838 54.996 56.048 -0.357 0.000 1.349 119 H CB 2.912 32.569 29.762 -0.176 0.000 1.939 119 H HN 0.193 nan 8.280 nan 0.000 0.487 120 P HA 0.032 nan 4.420 nan 0.000 0.270 120 P C -0.413 176.908 177.300 0.035 0.000 1.223 120 P CA -0.190 62.843 63.100 -0.112 0.000 0.785 120 P CB 1.504 33.078 31.700 -0.210 0.000 0.923 121 V N 2.215 122.052 119.914 -0.129 0.000 2.837 121 V HA 0.238 4.359 4.120 0.001 0.000 0.310 121 V C 0.002 175.896 176.094 -0.333 0.000 1.059 121 V CA -0.468 61.471 62.300 -0.601 0.000 1.004 121 V CB 1.367 32.567 31.823 -1.038 0.000 1.045 121 V HN 0.704 nan 8.190 nan 0.000 0.465 122 C N 5.057 124.112 119.300 -0.408 0.000 2.459 122 C HA 0.522 4.983 4.460 0.001 0.000 0.374 122 C C 0.196 175.159 174.990 -0.046 0.000 1.241 122 C CA -0.836 58.012 59.018 -0.284 0.000 2.352 122 C CB 0.029 27.345 27.740 -0.707 0.000 2.490 122 C HN 0.710 nan 8.230 nan 0.000 0.583 123 L N 2.943 124.232 121.223 0.110 0.000 2.360 123 L HA 0.448 4.788 4.340 0.001 0.000 0.271 123 L C -2.122 174.962 176.870 0.356 0.000 1.057 123 L CA -1.479 53.491 54.840 0.216 0.000 0.803 123 L CB 0.840 42.996 42.059 0.161 0.000 1.207 123 L HN 0.389 nan 8.230 nan 0.000 0.445 124 P HA 0.194 nan 4.420 nan 0.000 0.276 124 P C -1.637 175.748 177.300 0.142 0.000 1.252 124 P CA -0.528 62.651 63.100 0.132 0.000 0.802 124 P CB 0.555 32.279 31.700 0.040 0.000 1.035 125 D N -1.239 119.104 120.400 -0.095 0.000 2.494 125 D HA 0.278 4.919 4.640 0.001 0.000 0.259 125 D C 1.151 177.065 176.300 -0.644 0.000 1.109 125 D CA -0.863 53.081 54.000 -0.094 0.000 1.040 125 D CB 0.484 41.256 40.800 -0.045 0.000 1.175 125 D HN 0.224 nan 8.370 nan 0.000 0.584 126 R N -0.496 119.642 120.500 -0.604 0.000 2.117 126 R HA -0.215 4.125 4.340 0.001 0.000 0.243 126 R C 1.092 177.073 176.300 -0.533 0.000 1.143 126 R CA 1.742 57.352 56.100 -0.817 0.000 0.968 126 R CB -0.032 30.180 30.300 -0.146 0.000 0.863 126 R HN 0.467 nan 8.270 nan 0.000 0.444 127 E N -0.154 119.841 120.200 -0.340 0.000 2.076 127 E HA 0.004 4.355 4.350 0.001 0.000 0.190 127 E C 0.179 176.607 176.600 -0.288 0.000 0.979 127 E CA 1.102 57.354 56.400 -0.248 0.000 0.807 127 E CB -0.023 29.577 29.700 -0.167 0.000 0.761 127 E HN 0.162 nan 8.360 nan 0.000 0.454 128 T N 2.082 116.419 114.554 -0.361 0.000 2.738 128 T HA 0.044 4.394 4.350 0.001 0.000 0.277 128 T C 0.865 175.347 174.700 -0.363 0.000 0.981 128 T CA 0.650 62.494 62.100 -0.427 0.000 1.211 128 T CB -0.061 68.403 68.868 -0.673 0.000 0.932 128 T HN 0.233 nan 8.240 nan 0.000 0.522 129 L N 1.138 122.292 121.223 -0.115 0.000 2.614 129 L HA -0.150 4.191 4.340 0.001 0.000 0.457 129 L C 0.643 177.431 176.870 -0.138 0.000 0.720 129 L CA 0.482 55.310 54.840 -0.020 0.000 2.903 129 L CB -0.940 41.088 42.059 -0.052 0.000 0.873 129 L HN 0.534 nan 8.230 nan 0.000 0.686 130 L N 2.661 123.728 121.223 -0.259 0.000 2.399 130 L HA 0.210 4.551 4.340 0.001 0.000 0.257 130 L C 0.236 176.880 176.870 -0.378 0.000 1.236 130 L CA 0.592 55.208 54.840 -0.373 0.000 1.144 130 L CB 0.159 41.959 42.059 -0.432 0.000 1.379 130 L HN 0.205 nan 8.230 nan 0.000 0.414 131 Q N 1.509 121.034 119.800 -0.458 0.000 2.372 131 Q HA 0.544 4.884 4.340 0.001 0.000 0.273 131 Q C -0.437 175.320 176.000 -0.406 0.000 1.078 131 Q CA -0.849 54.630 55.803 -0.540 0.000 0.806 131 Q CB 2.840 30.982 28.738 -0.994 0.000 1.332 131 Q HN 0.532 nan 8.270 nan 0.000 0.435 132 A N 0.754 123.406 122.820 -0.280 0.000 2.520 132 A HA 0.453 4.773 4.320 0.001 0.000 0.245 132 A C 1.188 178.716 177.584 -0.094 0.000 1.072 132 A CA 1.250 53.183 52.037 -0.174 0.000 0.761 132 A CB -0.593 18.321 19.000 -0.142 0.000 1.004 132 A HN 1.060 nan 8.150 nan 0.000 0.499 133 G N 1.006 109.788 108.800 -0.031 0.000 2.317 133 G HA2 -0.229 3.732 3.960 0.001 0.000 0.227 133 G HA3 -0.229 3.732 3.960 0.001 0.000 0.227 133 G C 0.137 175.137 174.900 0.167 0.000 1.042 133 G CA 0.239 45.377 45.100 0.063 0.000 0.623 133 G HN 0.770 nan 8.290 nan 0.000 0.509 134 Y N 2.511 122.758 120.300 -0.088 0.000 2.511 134 Y HA 0.483 5.034 4.550 0.001 0.000 0.332 134 Y C 1.243 177.103 175.900 -0.066 0.000 1.177 134 Y CA -0.377 57.673 58.100 -0.083 0.000 1.422 134 Y CB 0.557 38.954 38.460 -0.105 0.000 1.271 134 Y HN 0.141 nan 8.280 nan 0.000 0.550 135 K N 2.226 122.652 120.400 0.043 0.000 2.159 135 K HA 0.624 4.945 4.320 0.001 0.000 0.266 135 K C 0.338 176.910 176.600 -0.047 0.000 0.975 135 K CA -0.582 55.707 56.287 0.003 0.000 0.865 135 K CB 1.629 34.114 32.500 -0.025 0.000 1.087 135 K HN 0.852 nan 8.250 nan 0.000 0.446 136 G N 1.280 109.988 108.800 -0.153 0.000 2.667 136 G HA2 0.495 4.455 3.960 0.001 0.000 0.310 136 G HA3 0.495 4.455 3.960 0.001 0.000 0.310 136 G C -1.210 173.314 174.900 -0.626 0.000 1.259 136 G CA -0.629 44.086 45.100 -0.642 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.496 137 R N -0.574 119.583 120.500 -0.571 0.000 2.534 137 R HA 0.607 4.947 4.340 0.001 0.000 0.301 137 R C -1.574 174.579 176.300 -0.245 0.000 0.961 137 R CA -0.439 55.519 56.100 -0.236 0.000 0.871 137 R CB 2.032 32.350 30.300 0.031 0.000 1.170 137 R HN 0.304 nan 8.270 nan 0.000 0.446 138 V N 3.379 123.243 119.914 -0.084 0.000 2.495 138 V HA 0.484 4.605 4.120 0.001 0.000 0.298 138 V C -0.206 175.910 176.094 0.037 0.000 1.031 138 V CA -0.587 61.750 62.300 0.062 0.000 0.871 138 V CB 1.889 33.845 31.823 0.223 0.000 0.988 138 V HN 0.995 nan 8.190 nan 0.000 0.432 139 T N 0.850 115.423 114.554 0.032 0.000 2.893 139 T HA 0.957 5.308 4.350 0.001 0.000 0.291 139 T C -0.216 174.428 174.700 -0.093 0.000 1.028 139 T CA -0.268 61.787 62.100 -0.075 0.000 0.995 139 T CB 2.111 70.893 68.868 -0.143 0.000 1.051 139 T HN 1.385 nan 8.240 nan 0.000 0.470 140 G N 0.060 108.723 108.800 -0.229 0.000 2.356 140 G HA2 0.412 4.373 3.960 0.001 0.000 0.294 140 G HA3 0.412 4.373 3.960 0.001 0.000 0.294 140 G C -1.263 173.475 174.900 -0.270 0.000 1.423 140 G CA -0.865 44.114 45.100 -0.201 0.000 0.806 140 G HN 0.678 nan 8.290 nan 0.000 0.527 141 W N 1.238 122.568 121.300 0.049 0.000 3.015 141 W HA 0.407 5.067 4.660 0.001 0.000 0.429 141 W C 0.940 177.486 176.519 0.046 0.000 0.976 141 W CA -0.185 57.180 57.345 0.034 0.000 2.086 141 W CB 0.946 30.427 29.460 0.036 0.000 1.125 141 W HN 0.794 nan 8.180 nan 0.000 0.721 142 G N 1.040 109.972 108.800 0.220 0.000 2.563 142 G HA2 0.101 4.062 3.960 0.001 0.000 0.283 142 G HA3 0.101 4.062 3.960 0.001 0.000 0.283 142 G C 0.013 174.988 174.900 0.125 0.000 1.309 142 G CA -0.713 44.488 45.100 0.168 0.000 1.022 142 G HN 0.070 nan 8.290 nan 0.000 0.501 143 N N -0.525 118.236 118.700 0.102 0.000 2.454 143 N HA 0.037 4.778 4.740 0.001 0.000 0.254 143 N C 1.202 176.754 175.510 0.070 0.000 1.228 143 N CA -0.382 52.716 53.050 0.080 0.000 0.900 143 N CB 1.230 39.758 38.487 0.068 0.000 1.089 143 N HN 0.240 nan 8.380 nan 0.000 0.449 144 L N 1.034 122.293 121.223 0.059 0.000 2.552 144 L HA 0.091 4.432 4.340 0.001 0.000 0.227 144 L C 0.400 177.297 176.870 0.045 0.000 1.146 144 L CA 0.942 55.811 54.840 0.049 0.000 0.858 144 L CB -0.274 41.809 42.059 0.040 0.000 0.969 144 L HN 0.510 nan 8.230 nan 0.000 0.451 145 K N -0.388 120.040 120.400 0.046 0.000 2.562 145 K HA 0.221 4.542 4.320 0.001 0.000 0.267 145 K C -0.665 175.960 176.600 0.042 0.000 0.938 145 K CA -0.590 55.721 56.287 0.040 0.000 0.840 145 K CB 2.701 35.221 32.500 0.033 0.000 1.390 145 K HN -0.146 nan 8.250 nan 0.000 0.428 151 Q N 1.253 121.082 119.800 0.048 0.000 2.365 151 Q HA 0.539 4.880 4.340 0.001 0.000 0.269 151 Q C -2.730 173.309 176.000 0.064 0.000 1.061 151 Q CA -1.824 54.018 55.803 0.064 0.000 0.816 151 Q CB 3.079 31.857 28.738 0.065 0.000 1.325 151 Q HN 0.232 nan 8.270 nan 0.000 0.446 152 P HA 0.091 nan 4.420 nan 0.000 0.282 152 P C 0.040 177.389 177.300 0.081 0.000 1.249 152 P CA -0.243 62.898 63.100 0.069 0.000 0.806 152 P CB 1.909 33.649 31.700 0.066 0.000 0.984 153 S N 1.565 117.292 115.700 0.045 0.000 2.357 153 S HA 0.001 4.472 4.470 0.001 0.000 0.221 153 S C 0.962 175.584 174.600 0.037 0.000 1.031 153 S CA 1.082 59.304 58.200 0.037 0.000 0.982 153 S CB -0.474 62.735 63.200 0.014 0.000 0.853 153 S HN 0.473 nan 8.310 nan 0.000 0.458 154 V N -0.219 119.675 119.914 -0.034 0.000 3.019 154 V HA 0.680 4.801 4.120 0.001 0.000 0.317 154 V C -0.079 175.897 176.094 -0.196 0.000 1.094 154 V CA -1.465 60.724 62.300 -0.185 0.000 1.000 154 V CB 1.080 32.571 31.823 -0.554 0.000 1.060 154 V HN 0.328 nan 8.190 nan 0.000 0.443 155 L N 2.914 123.901 121.223 -0.393 0.000 2.615 155 L HA 0.186 4.527 4.340 0.001 0.000 0.284 155 L C 0.236 176.866 176.870 -0.399 0.000 1.237 155 L CA 1.193 55.591 54.840 -0.738 0.000 0.905 155 L CB -0.310 41.283 42.059 -0.777 0.000 1.149 155 L HN 0.867 nan 8.230 nan 0.000 0.499 156 Q N 3.814 123.404 119.800 -0.349 0.000 2.226 156 Q HA 0.581 4.921 4.340 0.001 0.000 0.256 156 Q C -1.031 174.877 176.000 -0.153 0.000 0.962 156 Q CA -0.576 55.123 55.803 -0.174 0.000 0.887 156 Q CB 2.296 30.978 28.738 -0.094 0.000 1.282 156 Q HN 0.578 nan 8.270 nan 0.000 0.449 157 V N 1.262 121.125 119.914 -0.085 0.000 2.789 157 V HA 0.740 4.860 4.120 0.001 0.000 0.311 157 V C -1.452 174.638 176.094 -0.005 0.000 1.073 157 V CA -0.675 61.591 62.300 -0.057 0.000 0.921 157 V CB 2.201 33.983 31.823 -0.068 0.000 1.009 157 V HN 0.526 nan 8.190 nan 0.000 0.426 158 V N 6.334 126.260 119.914 0.020 0.000 2.851 158 V HA 0.640 4.760 4.120 0.001 0.000 0.307 158 V C -1.247 174.883 176.094 0.059 0.000 1.129 158 V CA -0.702 61.635 62.300 0.062 0.000 0.932 158 V CB 2.618 34.502 31.823 0.101 0.000 1.024 158 V HN 0.984 nan 8.190 nan 0.000 0.426 159 N N 6.563 125.312 118.700 0.082 0.000 2.426 159 N HA 0.661 5.401 4.740 0.001 0.000 0.275 159 N C -1.061 174.509 175.510 0.100 0.000 1.019 159 N CA -0.116 52.968 53.050 0.056 0.000 0.941 159 N CB 1.748 40.277 38.487 0.069 0.000 1.123 159 N HN 0.604 nan 8.380 nan 0.000 0.486 160 L N 2.824 124.053 121.223 0.010 0.000 2.401 160 L HA 0.542 4.882 4.340 0.001 0.000 0.266 160 L C -2.399 174.416 176.870 -0.092 0.000 0.991 160 L CA -1.986 52.809 54.840 -0.074 0.000 0.818 160 L CB 3.211 45.310 42.059 0.068 0.000 1.321 160 L HN 0.254 nan 8.230 nan 0.000 0.413 161 P HA 0.244 nan 4.420 nan 0.000 0.285 161 P C -0.353 176.895 177.300 -0.087 0.000 1.259 161 P CA -0.279 62.730 63.100 -0.152 0.000 0.794 161 P CB 1.048 32.601 31.700 -0.244 0.000 0.940 162 I N 2.512 123.061 120.570 -0.034 0.000 2.775 162 I HA -0.001 4.169 4.170 0.001 0.000 0.290 162 I C 0.685 176.704 176.117 -0.163 0.000 1.203 162 I CA 0.386 61.612 61.300 -0.123 0.000 1.433 162 I CB 0.384 38.257 38.000 -0.212 0.000 1.354 162 I HN 0.073 nan 8.210 nan 0.000 0.579 163 V N 5.925 125.708 119.914 -0.217 0.000 2.667 163 V HA 0.194 4.314 4.120 0.001 0.000 0.308 163 V C -0.113 175.839 176.094 -0.237 0.000 1.048 163 V CA -0.867 61.261 62.300 -0.287 0.000 0.928 163 V CB 1.881 33.373 31.823 -0.552 0.000 1.004 163 V HN 0.657 nan 8.190 nan 0.000 0.444 164 E N 2.695 122.778 120.200 -0.196 0.000 2.481 164 E HA 0.030 4.381 4.350 0.001 0.000 0.263 164 E C 1.099 177.625 176.600 -0.124 0.000 0.992 164 E CA 0.286 56.603 56.400 -0.137 0.000 0.938 164 E CB 0.330 29.968 29.700 -0.102 0.000 0.933 164 E HN 0.390 nan 8.360 nan 0.000 0.453 165 R N 3.173 123.630 120.500 -0.072 0.000 2.073 165 R HA -0.122 4.219 4.340 0.001 0.000 0.234 165 R C -0.744 175.553 176.300 -0.005 0.000 1.134 165 R CA 1.550 57.634 56.100 -0.026 0.000 0.952 165 R CB -1.325 28.979 30.300 0.006 0.000 0.850 165 R HN 0.484 nan 8.270 nan 0.000 0.433 166 P HA -0.147 nan 4.420 nan 0.000 0.215 166 P C 1.469 178.778 177.300 0.016 0.000 1.157 166 P CA 1.203 64.310 63.100 0.012 0.000 0.874 166 P CB -0.053 31.649 31.700 0.003 0.000 0.790 167 V N -0.812 119.087 119.914 -0.025 0.000 2.469 167 V HA -0.303 3.817 4.120 0.001 0.000 0.251 167 V C 2.521 178.604 176.094 -0.019 0.000 1.064 167 V CA 1.932 64.212 62.300 -0.033 0.000 1.066 167 V CB -1.612 30.137 31.823 -0.123 0.000 0.667 167 V HN 0.229 nan 8.190 nan 0.000 0.461 168 c N -0.229 118.336 118.600 -0.058 0.000 2.462 168 c HA -0.115 4.455 4.570 0.001 0.000 0.278 168 c C 2.747 177.011 174.090 0.290 0.000 1.253 168 c CA 0.802 57.166 56.329 0.060 0.000 1.713 168 c CB -0.897 41.594 42.510 -0.031 0.000 2.049 168 c HN 0.525 nan 8.230 nan 0.000 0.477 169 K N 0.672 121.195 120.400 0.205 0.000 2.147 169 K HA -0.143 4.178 4.320 0.001 0.000 0.205 169 K C 1.128 177.823 176.600 0.158 0.000 1.049 169 K CA 1.433 57.832 56.287 0.186 0.000 0.936 169 K CB -0.238 32.335 32.500 0.123 0.000 0.722 169 K HN 0.463 nan 8.250 nan 0.000 0.446 170 D N -0.247 120.238 120.400 0.142 0.000 2.349 170 D HA -0.041 4.600 4.640 0.001 0.000 0.224 170 D C 1.403 177.796 176.300 0.155 0.000 1.029 170 D CA 0.618 54.691 54.000 0.123 0.000 0.879 170 D CB 0.269 41.127 40.800 0.097 0.000 0.906 170 D HN 0.161 nan 8.370 nan 0.000 0.528 171 S N -1.711 114.123 115.700 0.224 0.000 2.556 171 S HA 0.117 4.588 4.470 0.001 0.000 0.216 171 S C 0.846 175.571 174.600 0.208 0.000 0.970 171 S CA -0.235 58.117 58.200 0.252 0.000 0.912 171 S CB 0.661 64.115 63.200 0.424 0.000 0.790 171 S HN 0.032 nan 8.310 nan 0.000 0.504 172 T N 0.216 114.880 114.554 0.184 0.000 2.853 172 T HA 0.466 4.817 4.350 0.001 0.000 0.311 172 T C -0.251 174.504 174.700 0.091 0.000 1.307 172 T CA -0.783 61.404 62.100 0.145 0.000 1.019 172 T CB 1.543 70.518 68.868 0.178 0.000 1.264 172 T HN 0.142 nan 8.240 nan 0.000 0.497 173 R N 1.257 121.788 120.500 0.052 0.000 2.280 173 R HA 0.283 4.624 4.340 0.001 0.000 0.195 173 R C 0.669 176.959 176.300 -0.016 0.000 0.935 173 R CA -0.141 55.969 56.100 0.017 0.000 1.033 173 R CB 0.128 30.429 30.300 0.001 0.000 0.964 173 R HN 0.423 nan 8.270 nan 0.000 0.489 174 I N 2.139 122.688 120.570 -0.035 0.000 2.692 174 I HA -0.020 4.151 4.170 0.001 0.000 0.284 174 I C 0.869 176.958 176.117 -0.047 0.000 1.159 174 I CA -0.030 61.203 61.300 -0.112 0.000 1.423 174 I CB 0.227 38.057 38.000 -0.282 0.000 1.380 174 I HN 0.050 nan 8.210 nan 0.000 0.580 175 R N 6.000 126.458 120.500 -0.070 0.000 2.288 175 R HA 0.231 4.571 4.340 0.001 0.000 0.330 175 R C -0.610 175.701 176.300 0.018 0.000 1.069 175 R CA -0.630 55.457 56.100 -0.023 0.000 0.941 175 R CB 0.260 30.532 30.300 -0.045 0.000 0.998 175 R HN 0.344 nan 8.270 nan 0.000 0.452 176 I N 3.998 124.615 120.570 0.079 0.000 2.519 176 I HA 0.102 4.273 4.170 0.001 0.000 0.287 176 I C 1.146 177.332 176.117 0.114 0.000 1.047 176 I CA 0.075 61.465 61.300 0.150 0.000 1.381 176 I CB 1.064 39.200 38.000 0.227 0.000 1.417 176 I HN 0.683 nan 8.210 nan 0.000 0.540 177 T N 0.208 114.839 114.554 0.129 0.000 2.910 177 T HA 0.381 4.732 4.350 0.001 0.000 0.287 177 T C 0.553 175.316 174.700 0.105 0.000 1.050 177 T CA -0.649 61.502 62.100 0.085 0.000 1.011 177 T CB 1.808 70.707 68.868 0.051 0.000 1.195 177 T HN 0.430 nan 8.240 nan 0.000 0.540 178 D N 0.421 120.858 120.400 0.063 0.000 2.312 178 D HA -0.020 4.621 4.640 0.001 0.000 0.211 178 D C 0.977 177.315 176.300 0.063 0.000 0.964 178 D CA 0.694 54.726 54.000 0.053 0.000 0.877 178 D CB -0.101 40.696 40.800 -0.004 0.000 0.924 178 D HN 0.502 nan 8.370 nan 0.000 0.515 179 N N 0.302 119.045 118.700 0.071 0.000 2.362 179 N HA 0.070 4.810 4.740 0.001 0.000 0.211 179 N C -0.043 175.586 175.510 0.198 0.000 1.170 179 N CA 0.248 53.364 53.050 0.108 0.000 0.828 179 N CB 0.407 38.914 38.487 0.032 0.000 1.034 179 N HN 0.276 nan 8.380 nan 0.000 0.475 180 M N 0.492 120.233 119.600 0.236 0.000 2.322 180 M HA 0.378 4.859 4.480 0.001 0.000 0.286 180 M C -1.290 175.143 176.300 0.221 0.000 1.111 180 M CA -0.937 54.477 55.300 0.191 0.000 0.941 180 M CB 2.191 34.958 32.600 0.279 0.000 1.671 180 M HN -0.066 nan 8.290 nan 0.000 0.470 181 F N 0.827 120.821 119.950 0.073 0.000 2.611 181 F HA 0.963 5.491 4.527 0.001 0.000 0.324 181 F C -0.567 175.069 175.800 -0.272 0.000 1.061 181 F CA -1.364 56.577 58.000 -0.099 0.000 0.954 181 F CB 0.910 39.797 39.000 -0.188 0.000 1.301 181 F HN 0.794 nan 8.300 nan 0.000 0.482 182 c N 1.539 119.946 118.600 -0.322 0.000 2.667 182 c HA 1.023 5.593 4.570 0.001 0.000 0.323 182 c C -0.559 173.385 174.090 -0.244 0.000 1.214 182 c CA -0.136 55.791 56.329 -0.670 0.000 1.721 182 c CB 0.740 42.354 42.510 -1.494 0.000 2.275 182 c HN 1.514 nan 8.230 nan 0.000 0.491 183 A N 1.366 124.120 122.820 -0.110 0.000 2.547 183 A HA 0.712 5.033 4.320 0.001 0.000 0.297 183 A C -1.449 176.215 177.584 0.133 0.000 1.056 183 A CA -0.472 51.555 52.037 -0.018 0.000 0.688 183 A CB 0.545 19.531 19.000 -0.023 0.000 1.282 183 A HN 0.911 nan 8.150 nan 0.000 0.400 184 Y N 1.279 121.710 120.300 0.219 0.000 2.379 184 Y HA 0.199 4.749 4.550 0.001 0.000 0.337 184 Y C 1.630 177.673 175.900 0.237 0.000 1.238 184 Y CA 0.439 58.648 58.100 0.182 0.000 1.405 184 Y CB 0.904 39.427 38.460 0.104 0.000 1.310 184 Y HN 0.725 nan 8.280 nan 0.000 0.569 185 K N 1.213 121.840 120.400 0.377 0.000 2.400 185 K HA 0.026 4.346 4.320 0.001 0.000 0.194 185 K C 0.052 176.756 176.600 0.174 0.000 1.033 185 K CA 0.104 56.565 56.287 0.290 0.000 1.021 185 K CB 0.019 32.670 32.500 0.251 0.000 0.808 185 K HN 0.600 nan 8.250 nan 0.000 0.505 186 K N 1.459 121.656 120.400 -0.339 0.000 2.309 186 K HA -0.261 4.060 4.320 0.001 0.000 0.278 186 K C -0.078 176.220 176.600 -0.502 0.000 1.430 186 K CA 1.234 57.182 56.287 -0.565 0.000 1.240 186 K CB -0.216 31.666 32.500 -1.029 0.000 0.662 186 K HN 0.254 nan 8.250 nan 0.000 0.388 187 R N -0.600 119.737 120.500 -0.272 0.000 3.003 187 R HA 0.796 5.136 4.340 0.001 0.000 0.251 187 R C -0.304 176.098 176.300 0.170 0.000 1.265 187 R CA -0.795 55.324 56.100 0.032 0.000 1.026 187 R CB 1.986 32.300 30.300 0.023 0.000 1.307 187 R HN 0.901 nan 8.270 nan 0.000 0.475 188 G N 0.397 109.313 108.800 0.193 0.000 2.316 188 G HA2 0.297 4.258 3.960 0.001 0.000 0.468 188 G HA3 0.297 4.258 3.960 0.001 0.000 0.468 188 G C -2.079 172.933 174.900 0.187 0.000 1.523 188 G CA -0.575 44.634 45.100 0.182 0.000 0.972 188 G HN 0.566 nan 8.290 nan 0.000 0.667 189 D N -0.863 119.631 120.400 0.155 0.000 2.710 189 D HA 0.743 5.384 4.640 0.001 0.000 0.276 189 D C 0.333 176.724 176.300 0.151 0.000 1.267 189 D CA 0.614 54.710 54.000 0.159 0.000 0.772 189 D CB 1.677 42.546 40.800 0.115 0.000 1.299 189 D HN 1.175 nan 8.370 nan 0.000 0.421 190 A N 0.010 122.926 122.820 0.161 0.000 2.272 190 A HA 0.694 5.014 4.320 0.001 0.000 0.275 190 A C 0.111 177.755 177.584 0.101 0.000 1.096 190 A CA -0.144 51.974 52.037 0.135 0.000 0.822 190 A CB 0.652 19.733 19.000 0.136 0.000 1.088 190 A HN 0.640 nan 8.150 nan 0.000 0.495 191 c N -1.176 117.483 118.600 0.100 0.000 3.275 191 c HA 0.579 5.150 4.570 0.001 0.000 0.373 191 c C -0.140 174.012 174.090 0.102 0.000 1.934 191 c CA -0.469 55.915 56.329 0.091 0.000 1.228 191 c CB 0.789 43.347 42.510 0.081 0.000 2.317 191 c HN 1.009 nan 8.230 nan 0.000 0.437 192 E N -0.152 120.105 120.200 0.095 0.000 2.376 192 E HA 0.403 4.754 4.350 0.001 0.000 0.266 192 E C 0.941 177.610 176.600 0.115 0.000 1.009 192 E CA 1.467 57.928 56.400 0.101 0.000 0.902 192 E CB 0.276 30.024 29.700 0.081 0.000 0.972 192 E HN 1.245 nan 8.360 nan 0.000 0.439 193 G N 4.425 113.304 108.800 0.131 0.000 2.234 193 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 193 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 193 G C 0.695 175.704 174.900 0.182 0.000 0.997 193 G CA 0.273 45.462 45.100 0.148 0.000 0.623 193 G HN 0.661 nan 8.290 nan 0.000 0.514 194 D N 1.105 121.607 120.400 0.169 0.000 2.289 194 D HA 0.178 4.819 4.640 0.001 0.000 0.207 194 D C 1.548 177.953 176.300 0.174 0.000 0.966 194 D CA 0.848 54.951 54.000 0.172 0.000 0.868 194 D CB -0.027 40.859 40.800 0.145 0.000 0.943 194 D HN 0.388 nan 8.370 nan 0.000 0.514 195 S N -0.763 115.043 115.700 0.177 0.000 2.558 195 S HA 0.280 4.750 4.470 0.001 0.000 0.287 195 S C 1.603 176.279 174.600 0.126 0.000 1.321 195 S CA 0.842 59.158 58.200 0.193 0.000 1.048 195 S CB 0.942 64.350 63.200 0.347 0.000 0.844 195 S HN 0.474 nan 8.310 nan 0.000 0.512 196 G N 1.881 110.736 108.800 0.091 0.000 2.320 196 G HA2 -0.214 3.746 3.960 0.001 0.000 0.242 196 G HA3 -0.214 3.746 3.960 0.001 0.000 0.242 196 G C 0.504 175.500 174.900 0.160 0.000 1.033 196 G CA 0.121 45.269 45.100 0.079 0.000 0.620 196 G HN 1.155 nan 8.290 nan 0.000 0.517 197 G N 0.961 109.875 108.800 0.190 0.000 2.684 197 G HA2 0.522 4.482 3.960 0.001 0.000 0.255 197 G HA3 0.522 4.482 3.960 0.001 0.000 0.255 197 G C -2.260 172.794 174.900 0.256 0.000 1.219 197 G CA -0.144 45.087 45.100 0.218 0.000 0.901 197 G HN 0.374 nan 8.290 nan 0.000 0.548 198 P HA 0.256 nan 4.420 nan 0.000 0.285 198 P C -1.072 176.430 177.300 0.336 0.000 1.259 198 P CA -0.374 62.900 63.100 0.290 0.000 0.794 198 P CB 0.895 32.762 31.700 0.278 0.000 0.940 199 F N 5.213 125.294 119.950 0.217 0.000 2.385 199 F HA 0.483 5.011 4.527 0.001 0.000 0.360 199 F C -0.455 175.439 175.800 0.157 0.000 1.122 199 F CA -0.561 57.524 58.000 0.141 0.000 1.090 199 F CB 0.701 39.699 39.000 -0.004 0.000 1.150 199 F HN 0.180 nan 8.300 nan 0.000 0.472 200 V N 4.451 124.343 119.914 -0.037 0.000 3.074 200 V HA 0.725 4.846 4.120 0.001 0.000 0.314 200 V C -0.925 175.204 176.094 0.058 0.000 1.117 200 V CA -1.063 61.319 62.300 0.137 0.000 1.014 200 V CB 2.237 34.228 31.823 0.280 0.000 1.057 200 V HN 0.813 nan 8.190 nan 0.000 0.438 201 M N 2.055 121.736 119.600 0.134 0.000 2.446 201 M HA 0.523 5.004 4.480 0.001 0.000 0.294 201 M C -0.963 175.184 176.300 -0.255 0.000 1.158 201 M CA -0.565 54.705 55.300 -0.051 0.000 0.899 201 M CB 2.657 35.239 32.600 -0.031 0.000 1.687 201 M HN 0.802 nan 8.290 nan 0.000 0.455 202 K N 1.572 121.523 120.400 -0.749 0.000 2.284 202 K HA 0.294 4.614 4.320 0.001 0.000 0.287 202 K C 0.498 176.837 176.600 -0.434 0.000 1.081 202 K CA -0.087 55.604 56.287 -0.993 0.000 0.910 202 K CB 1.189 32.798 32.500 -1.485 0.000 1.088 202 K HN 0.748 nan 8.250 nan 0.000 0.478 203 S N 4.163 119.747 115.700 -0.194 0.000 2.173 203 S HA -0.211 4.260 4.470 0.001 0.000 0.242 203 S C 0.830 175.345 174.600 -0.143 0.000 1.408 203 S CA 1.609 59.748 58.200 -0.101 0.000 2.463 203 S CB -0.257 62.977 63.200 0.058 0.000 0.355 203 S HN 1.060 nan 8.310 nan 0.000 0.349 204 N N 0.995 119.691 118.700 -0.006 0.000 2.231 204 N HA -0.334 4.407 4.740 0.001 0.000 0.232 204 N C -0.149 175.360 175.510 -0.001 0.000 1.357 204 N CA 1.854 54.912 53.050 0.013 0.000 0.795 204 N CB -2.682 35.837 38.487 0.053 0.000 1.266 204 N HN 0.719 nan 8.380 nan 0.000 0.616 205 N N -1.859 116.817 118.700 -0.039 0.000 2.727 205 N HA -0.224 4.516 4.740 0.001 0.000 0.249 205 N C -0.900 174.567 175.510 -0.071 0.000 1.048 205 N CA 1.233 54.237 53.050 -0.077 0.000 0.714 205 N CB -0.813 37.648 38.487 -0.043 0.000 0.959 205 N HN 0.602 nan 8.380 nan 0.000 0.544 206 R N -0.430 120.022 120.500 -0.080 0.000 2.494 206 R HA 0.318 4.658 4.340 0.001 0.000 0.305 206 R C -0.766 175.396 176.300 -0.231 0.000 0.959 206 R CA -0.662 55.367 56.100 -0.118 0.000 0.864 206 R CB 0.789 30.969 30.300 -0.199 0.000 1.159 206 R HN 0.157 nan 8.270 nan 0.000 0.446 207 W N 3.229 124.395 121.300 -0.222 0.000 2.356 207 W HA 0.179 4.840 4.660 0.001 0.000 0.311 207 W C -0.333 175.868 176.519 -0.529 0.000 1.328 207 W CA 0.235 57.419 57.345 -0.268 0.000 1.251 207 W CB 0.275 29.573 29.460 -0.270 0.000 1.280 207 W HN 0.428 nan 8.180 nan 0.000 0.524 208 Y N 1.360 121.634 120.300 -0.044 0.000 2.420 208 Y HA 0.232 4.783 4.550 0.001 0.000 0.334 208 Y C 0.334 176.221 175.900 -0.021 0.000 1.094 208 Y CA -1.217 56.844 58.100 -0.064 0.000 1.126 208 Y CB 1.529 39.961 38.460 -0.047 0.000 1.217 208 Y HN 0.280 nan 8.280 nan 0.000 0.462 209 Q N 3.084 122.959 119.800 0.125 0.000 2.390 209 Q HA 0.229 4.569 4.340 0.001 0.000 0.249 209 Q C -0.119 176.029 176.000 0.247 0.000 0.996 209 Q CA -0.458 55.438 55.803 0.154 0.000 0.899 209 Q CB 0.623 29.414 28.738 0.089 0.000 1.216 209 Q HN 0.771 nan 8.270 nan 0.000 0.465 210 M N 1.712 121.503 119.600 0.317 0.000 2.486 210 M HA 0.277 4.757 4.480 0.001 0.000 0.264 210 M C 0.737 177.269 176.300 0.386 0.000 1.125 210 M CA 0.541 56.010 55.300 0.281 0.000 1.144 210 M CB 0.198 32.916 32.600 0.197 0.000 1.353 210 M HN 0.553 nan 8.290 nan 0.000 0.466 211 G N 0.254 109.346 108.800 0.486 0.000 2.694 211 G HA2 0.737 4.698 3.960 0.001 0.000 0.290 211 G HA3 0.737 4.698 3.960 0.001 0.000 0.290 211 G C -1.373 173.747 174.900 0.368 0.000 1.386 211 G CA -0.583 44.750 45.100 0.389 0.000 0.872 211 G HN 0.115 nan 8.290 nan 0.000 0.475 212 I N 0.681 121.423 120.570 0.288 0.000 2.465 212 I HA 0.260 4.431 4.170 0.001 0.000 0.291 212 I C -0.044 176.219 176.117 0.244 0.000 1.014 212 I CA -1.113 60.352 61.300 0.274 0.000 1.093 212 I CB 2.307 40.422 38.000 0.192 0.000 1.267 212 I HN 0.117 nan 8.210 nan 0.000 0.431 213 V N 4.686 124.747 119.914 0.245 0.000 2.458 213 V HA -0.024 4.096 4.120 0.001 0.000 0.287 213 V C 0.920 177.029 176.094 0.025 0.000 1.009 213 V CA 0.619 62.916 62.300 -0.006 0.000 1.091 213 V CB 0.683 32.578 31.823 0.120 0.000 0.960 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 4.816 120.455 115.700 -0.103 0.000 2.830 214 S HA 0.306 4.776 4.470 0.001 0.000 0.249 214 S C -0.075 174.693 174.600 0.280 0.000 1.084 214 S CA 0.055 58.377 58.200 0.202 0.000 0.852 214 S CB 0.517 63.830 63.200 0.189 0.000 0.802 214 S HN 0.931 nan 8.310 nan 0.000 0.481 215 W N -0.756 120.485 121.300 -0.099 0.000 3.002 215 W HA 0.526 5.186 4.660 0.001 0.000 0.346 215 W C -0.820 175.688 176.519 -0.019 0.000 1.158 215 W CA -0.528 56.758 57.345 -0.099 0.000 1.150 215 W CB 0.104 29.475 29.460 -0.149 0.000 1.446 215 W HN 0.359 nan 8.180 nan 0.000 0.564 216 G N 0.568 109.549 108.800 0.301 0.000 2.523 216 G HA2 0.496 4.457 3.960 0.001 0.000 0.291 216 G HA3 0.496 4.457 3.960 0.001 0.000 0.291 216 G C -1.999 173.078 174.900 0.295 0.000 1.450 216 G CA -0.872 44.344 45.100 0.193 0.000 0.790 216 G HN 0.495 nan 8.290 nan 0.000 0.496 220 c N 0.776 119.407 118.600 0.052 0.000 2.641 220 c HA 0.798 5.369 4.570 0.001 0.000 0.294 220 c C 0.432 174.549 174.090 0.044 0.000 1.496 220 c CA -0.519 55.842 56.329 0.054 0.000 1.672 220 c CB -1.929 40.616 42.510 0.059 0.000 2.763 220 c HN 0.544 nan 8.230 nan 0.000 0.545 221 R N 0.475 120.971 120.500 -0.006 0.000 3.513 221 R HA 0.101 4.442 4.340 0.001 0.000 0.243 221 R C -2.056 174.207 176.300 -0.063 0.000 1.033 221 R CA -0.590 55.498 56.100 -0.021 0.000 1.083 221 R CB 0.766 31.059 30.300 -0.012 0.000 1.246 221 R HN 0.254 nan 8.270 nan 0.000 0.526 222 D N 0.854 121.227 120.400 -0.045 0.000 2.458 222 D HA 0.172 4.813 4.640 0.001 0.000 0.243 222 D C 1.375 177.617 176.300 -0.096 0.000 1.146 222 D CA 2.102 56.067 54.000 -0.060 0.000 0.877 222 D CB 0.988 41.776 40.800 -0.020 0.000 1.176 222 D HN 0.795 nan 8.370 nan 0.000 0.461 223 G N 2.025 110.721 108.800 -0.173 0.000 2.159 223 G HA2 -0.267 3.693 3.960 0.001 0.000 0.256 223 G HA3 -0.267 3.693 3.960 0.001 0.000 0.256 223 G C 0.230 174.946 174.900 -0.307 0.000 0.977 223 G CA 0.187 45.184 45.100 -0.172 0.000 0.652 223 G HN 0.495 nan 8.290 nan 0.000 0.531 224 K N -0.847 119.267 120.400 -0.477 0.000 2.385 224 K HA 0.714 5.035 4.320 0.001 0.000 0.248 224 K C -1.204 174.986 176.600 -0.684 0.000 0.955 224 K CA -0.850 55.205 56.287 -0.386 0.000 0.816 224 K CB 1.973 34.421 32.500 -0.086 0.000 1.250 224 K HN 0.129 nan 8.250 nan 0.000 0.434 225 Y N -1.039 119.305 120.300 0.074 0.000 2.545 225 Y HA 0.430 4.980 4.550 0.001 0.000 0.348 225 Y C 0.586 176.446 175.900 -0.066 0.000 1.002 225 Y CA -1.044 57.034 58.100 -0.037 0.000 1.039 225 Y CB 1.994 40.341 38.460 -0.187 0.000 1.271 225 Y HN 0.738 nan 8.280 nan 0.000 0.467 226 G N 0.921 109.740 108.800 0.032 0.000 2.448 226 G HA2 0.512 4.473 3.960 0.001 0.000 0.285 226 G HA3 0.512 4.473 3.960 0.001 0.000 0.285 226 G C -1.537 173.100 174.900 -0.439 0.000 1.176 226 G CA -0.224 44.797 45.100 -0.132 0.000 0.852 226 G HN 0.302 nan 8.290 nan 0.000 0.530 227 F N -0.190 119.239 119.950 -0.869 0.000 2.480 227 F HA 0.586 5.114 4.527 0.001 0.000 0.329 227 F C -0.478 174.722 175.800 -0.999 0.000 1.091 227 F CA -0.648 56.807 58.000 -0.909 0.000 0.972 227 F CB 2.103 40.287 39.000 -1.360 0.000 1.150 227 F HN 0.303 nan 8.300 nan 0.000 0.467 228 Y N -0.264 119.668 120.300 -0.613 0.000 2.462 228 Y HA 0.414 4.965 4.550 0.001 0.000 0.346 228 Y C 0.124 175.713 175.900 -0.519 0.000 0.976 228 Y CA -1.346 56.353 58.100 -0.669 0.000 1.044 228 Y CB 1.792 39.491 38.460 -1.268 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.626 117.137 114.554 -0.071 0.000 2.888 229 T HA -0.042 4.308 4.350 0.001 0.000 0.301 229 T C -0.176 174.602 174.700 0.131 0.000 1.001 229 T CA -0.085 62.051 62.100 0.059 0.000 1.147 229 T CB -0.150 68.788 68.868 0.118 0.000 0.931 229 T HN 0.459 nan 8.240 nan 0.000 0.541 230 H N 4.213 123.364 119.070 0.136 0.000 3.157 230 H HA 0.149 4.706 4.556 0.001 0.000 0.260 230 H C 0.926 176.401 175.328 0.245 0.000 1.232 230 H CA -0.489 55.741 56.048 0.304 0.000 1.488 230 H CB 0.007 29.938 29.762 0.282 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 5.989 126.156 119.914 0.423 0.000 2.490 231 V HA -0.256 3.864 4.120 0.001 0.000 0.250 231 V C 2.136 178.451 176.094 0.368 0.000 1.061 231 V CA 1.632 64.139 62.300 0.345 0.000 1.064 231 V CB -0.853 31.151 31.823 0.302 0.000 0.670 231 V HN 0.596 nan 8.190 nan 0.000 0.461 232 F N 1.155 121.324 119.950 0.365 0.000 2.259 232 F HA -0.061 4.466 4.527 0.001 0.000 0.298 232 F C 2.428 178.344 175.800 0.195 0.000 1.088 232 F CA 1.353 59.512 58.000 0.266 0.000 1.358 232 F CB -0.244 38.900 39.000 0.239 0.000 1.040 232 F HN -0.031 nan 8.300 nan 0.000 0.505 233 R N 0.060 120.560 120.500 0.000 0.000 2.189 233 R HA -0.010 4.330 4.340 0.001 0.000 0.223 233 R C 1.377 177.594 176.300 -0.139 0.000 1.092 233 R CA 1.098 57.062 56.100 -0.226 0.000 0.989 233 R CB -0.265 29.896 30.300 -0.232 0.000 0.876 233 R HN 0.361 nan 8.270 nan 0.000 0.457 234 L N -0.103 121.119 121.223 -0.002 0.000 2.769 234 L HA 0.169 4.510 4.340 0.001 0.000 0.240 234 L C 1.887 178.877 176.870 0.200 0.000 1.163 234 L CA -0.048 54.870 54.840 0.129 0.000 0.962 234 L CB 0.160 42.314 42.059 0.158 0.000 1.258 234 L HN -0.006 nan 8.230 nan 0.000 0.513 235 K N 1.039 121.452 120.400 0.022 0.000 2.228 235 K HA -0.089 4.232 4.320 0.001 0.000 0.202 235 K C 1.863 178.465 176.600 0.004 0.000 1.051 235 K CA 0.867 57.175 56.287 0.035 0.000 0.960 235 K CB 0.292 32.782 32.500 -0.016 0.000 0.743 235 K HN 0.163 nan 8.250 nan 0.000 0.458 236 K N -0.448 119.932 120.400 -0.033 0.000 2.147 236 K HA -0.198 4.122 4.320 0.001 0.000 0.205 236 K C 1.684 178.289 176.600 0.009 0.000 1.049 236 K CA 1.576 57.847 56.287 -0.026 0.000 0.936 236 K CB -0.182 32.300 32.500 -0.031 0.000 0.722 236 K HN 0.301 nan 8.250 nan 0.000 0.446 237 W N 1.463 122.718 121.300 -0.075 0.000 2.388 237 W HA -0.107 4.554 4.660 0.001 0.000 0.294 237 W C 1.367 177.816 176.519 -0.117 0.000 1.212 237 W CA 1.109 58.395 57.345 -0.099 0.000 1.271 237 W CB -0.106 29.298 29.460 -0.093 0.000 1.126 237 W HN -0.085 nan 8.180 nan 0.000 0.535 238 I N 0.675 121.214 120.570 -0.051 0.000 2.076 238 I HA -0.407 3.763 4.170 0.001 0.000 0.237 238 I C 2.591 178.428 176.117 -0.468 0.000 1.059 238 I CA 1.988 63.099 61.300 -0.315 0.000 1.317 238 I CB -1.069 36.910 38.000 -0.036 0.000 1.037 238 I HN 0.034 nan 8.210 nan 0.000 0.398 239 Q N 0.618 120.247 119.800 -0.285 0.000 2.112 239 Q HA -0.312 4.029 4.340 0.001 0.000 0.206 239 Q C 2.228 178.016 176.000 -0.354 0.000 0.987 239 Q CA 2.156 57.790 55.803 -0.280 0.000 0.858 239 Q CB -0.265 28.378 28.738 -0.157 0.000 0.905 239 Q HN 0.381 nan 8.270 nan 0.000 0.420 240 K N 0.332 120.517 120.400 -0.358 0.000 2.020 240 K HA -0.201 4.120 4.320 0.001 0.000 0.212 240 K C 1.928 178.200 176.600 -0.546 0.000 1.050 240 K CA 1.731 57.786 56.287 -0.387 0.000 0.929 240 K CB -0.133 32.171 32.500 -0.328 0.000 0.714 240 K HN 0.043 nan 8.250 nan 0.000 0.443 241 V N 1.285 120.746 119.914 -0.756 0.000 2.343 241 V HA -0.235 3.885 4.120 0.001 0.000 0.247 241 V C 2.306 177.966 176.094 -0.723 0.000 1.051 241 V CA 1.841 63.660 62.300 -0.803 0.000 1.036 241 V CB -0.327 30.837 31.823 -1.100 0.000 0.654 241 V HN 0.339 nan 8.190 nan 0.000 0.451 242 I N 0.050 120.124 120.570 -0.826 0.000 2.315 242 I HA -0.189 3.982 4.170 0.001 0.000 0.248 242 I C 2.133 178.045 176.117 -0.341 0.000 1.117 242 I CA 1.396 62.233 61.300 -0.772 0.000 1.404 242 I CB -0.387 37.095 38.000 -0.864 0.000 1.071 242 I HN 0.296 nan 8.210 nan 0.000 0.419 243 D N 0.123 120.321 120.400 -0.336 0.000 2.178 243 D HA -0.211 4.429 4.640 0.001 0.000 0.202 243 D C 2.018 178.176 176.300 -0.237 0.000 0.974 243 D CA 0.984 54.847 54.000 -0.228 0.000 0.841 243 D CB -0.098 40.575 40.800 -0.212 0.000 0.953 243 D HN 0.416 nan 8.370 nan 0.000 0.478 244 Q N -0.781 118.781 119.800 -0.397 0.000 2.036 244 Q HA -0.020 4.320 4.340 0.001 0.000 0.195 244 Q C 1.465 177.237 176.000 -0.380 0.000 0.971 244 Q CA 0.867 56.354 55.803 -0.527 0.000 0.826 244 Q CB -0.051 28.085 28.738 -1.003 0.000 0.896 244 Q HN 0.276 nan 8.270 nan 0.000 0.449 245 F N 0.466 120.396 119.950 -0.033 0.000 2.776 245 F HA 0.297 4.825 4.527 0.001 0.000 0.300 245 F C 1.308 177.246 175.800 0.229 0.000 1.116 245 F CA -0.287 57.770 58.000 0.094 0.000 1.375 245 F CB 0.212 39.258 39.000 0.075 0.000 1.109 245 F HN 0.106 nan 8.300 nan 0.000 0.585 246 G N 0.595 109.634 108.800 0.399 0.000 2.616 246 G HA2 0.407 4.367 3.960 0.001 0.000 0.268 246 G HA3 0.407 4.367 3.960 0.001 0.000 0.268 246 G C -0.506 174.528 174.900 0.224 0.000 1.213 246 G CA -0.421 44.945 45.100 0.444 0.000 0.926 246 G HN 0.193 nan 8.290 nan 0.000 0.523 247 E N 0.000 120.312 120.200 0.187 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.464 56.400 0.106 0.000 0.976 247 E CB 0.000 29.744 29.700 0.073 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440