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 1jps_1_T DATA FIRST_RESID 5 DATA SEQUENCE NTVAAYNLTW KSTNFKTILE WEPKPVNQVY TVQISTKSGD WKSKcFYTTD DATA SEQUENCE TEcDLTDEIV KDVKQTYLAR VFSYPAGNVX XXXXXXEPLY ENSPEFTPYL DATA SEQUENCE ETNLGQPTIQ SFEQVGTKVN VTVEDERTLV RRNNTFLSLR DVFGKDLIYT DATA SEQUENCE LYYWKSSSSG KKTAKTNTNE FLIDVDKGEN YcFSVQAVIP SRTVNRKSTD DATA SEQUENCE SPVEcMG 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.523 175.510 0.022 0.000 1.280 5 N CA 0.000 53.061 53.050 0.018 0.000 0.885 5 N CB 0.000 38.497 38.487 0.016 0.000 1.341 6 T N -1.793 112.775 114.554 0.022 0.000 2.916 6 T HA 0.689 5.023 4.350 -0.026 0.000 0.292 6 T C -0.317 174.409 174.700 0.043 0.000 1.064 6 T CA -0.618 61.499 62.100 0.027 0.000 1.011 6 T CB 2.173 71.051 68.868 0.015 0.000 1.152 6 T HN -0.094 nan 8.240 nan 0.000 0.510 7 V N 1.460 121.420 119.914 0.077 0.000 2.398 7 V HA 0.683 4.787 4.120 -0.026 0.000 0.286 7 V C 0.794 176.980 176.094 0.153 0.000 1.026 7 V CA -1.053 61.318 62.300 0.117 0.000 0.868 7 V CB 0.880 32.807 31.823 0.173 0.000 0.982 7 V HN 1.290 nan 8.190 nan 0.000 0.443 8 A N 4.187 127.070 122.820 0.105 0.000 2.477 8 A HA 0.660 4.964 4.320 -0.026 0.000 0.246 8 A C 0.799 178.486 177.584 0.172 0.000 1.078 8 A CA 0.318 52.400 52.037 0.075 0.000 0.770 8 A CB 0.190 19.184 19.000 -0.011 0.000 1.011 8 A HN 1.396 nan 8.150 nan 0.000 0.494 9 A N 1.817 124.684 122.820 0.078 0.000 2.445 9 A HA 0.564 4.869 4.320 -0.026 0.000 0.242 9 A C -0.113 177.510 177.584 0.065 0.000 1.075 9 A CA 0.440 52.471 52.037 -0.011 0.000 0.777 9 A CB -0.194 18.555 19.000 -0.419 0.000 1.013 9 A HN 1.689 nan 8.150 nan 0.000 0.493 10 Y N -1.270 119.033 120.300 0.004 0.000 2.655 10 Y HA 0.629 5.163 4.550 -0.026 0.000 0.336 10 Y C 0.120 176.033 175.900 0.022 0.000 1.154 10 Y CA -1.406 56.690 58.100 -0.007 0.000 1.055 10 Y CB 0.798 39.257 38.460 -0.001 0.000 1.295 10 Y HN 0.679 nan 8.280 nan 0.000 0.465 11 N N 0.176 118.969 118.700 0.155 0.000 2.740 11 N HA -0.168 4.556 4.740 -0.026 0.000 0.248 11 N C -1.732 173.770 175.510 -0.013 0.000 1.062 11 N CA 0.398 53.490 53.050 0.070 0.000 0.704 11 N CB -0.973 37.554 38.487 0.066 0.000 0.968 11 N HN 0.731 nan 8.380 nan 0.000 0.547 12 L N 0.873 122.086 121.223 -0.017 0.000 2.418 12 L HA 0.329 4.653 4.340 -0.026 0.000 0.274 12 L C 1.157 177.972 176.870 -0.092 0.000 1.135 12 L CA 0.586 55.385 54.840 -0.069 0.000 0.870 12 L CB 0.795 42.774 42.059 -0.133 0.000 1.154 12 L HN 0.398 nan 8.230 nan 0.000 0.462 13 T N -0.989 113.480 114.554 -0.142 0.000 2.909 13 T HA 0.561 4.895 4.350 -0.026 0.000 0.299 13 T C -1.040 173.537 174.700 -0.205 0.000 1.073 13 T CA -0.845 61.199 62.100 -0.094 0.000 0.999 13 T CB 0.796 69.655 68.868 -0.015 0.000 1.098 13 T HN 0.281 nan 8.240 nan 0.000 0.477 14 W N 2.008 123.261 121.300 -0.079 0.000 2.361 14 W HA 0.587 5.233 4.660 -0.023 0.000 0.309 14 W C 0.148 176.556 176.519 -0.186 0.000 1.122 14 W CA -0.801 56.398 57.345 -0.242 0.000 1.208 14 W CB 1.296 30.438 29.460 -0.531 0.000 1.246 14 W HN 0.254 nan 8.180 nan 0.000 0.490 15 K N 3.015 123.429 120.400 0.023 0.000 2.367 15 K HA 0.487 4.791 4.320 -0.026 0.000 0.263 15 K C -0.802 175.812 176.600 0.022 0.000 1.000 15 K CA -0.649 55.652 56.287 0.022 0.000 0.891 15 K CB 1.747 34.240 32.500 -0.012 0.000 1.117 15 K HN 0.303 nan 8.250 nan 0.000 0.443 16 S N 1.592 117.329 115.700 0.061 0.000 2.575 16 S HA 0.605 5.059 4.470 -0.026 0.000 0.278 16 S C -1.279 173.362 174.600 0.068 0.000 1.139 16 S CA -0.378 57.874 58.200 0.087 0.000 0.954 16 S CB 1.026 64.343 63.200 0.195 0.000 1.054 16 S HN 0.413 nan 8.310 nan 0.000 0.483 17 T N 4.591 119.168 114.554 0.038 0.000 2.937 17 T HA 0.421 4.756 4.350 -0.026 0.000 0.297 17 T C -0.528 174.167 174.700 -0.007 0.000 0.991 17 T CA -0.592 61.510 62.100 0.005 0.000 0.990 17 T CB 0.930 69.811 68.868 0.022 0.000 0.991 17 T HN 0.745 nan 8.240 nan 0.000 0.440 18 N N 2.109 120.756 118.700 -0.089 0.000 2.721 18 N HA -0.203 4.522 4.740 -0.026 0.000 0.249 18 N C 0.177 175.728 175.510 0.067 0.000 1.072 18 N CA 0.965 53.986 53.050 -0.049 0.000 0.710 18 N CB -1.328 37.223 38.487 0.106 0.000 0.993 18 N HN 0.825 nan 8.380 nan 0.000 0.547 19 F N -3.973 116.059 119.950 0.136 0.000 2.590 19 F HA -0.303 4.209 4.527 -0.025 0.000 0.471 19 F C 1.010 176.882 175.800 0.120 0.000 0.551 19 F CA 1.236 59.314 58.000 0.131 0.000 1.228 19 F CB -1.342 37.714 39.000 0.093 0.000 1.862 19 F HN 0.116 nan 8.300 nan 0.000 0.271 20 K N 2.417 122.937 120.400 0.201 0.000 2.382 20 K HA 0.388 4.693 4.320 -0.026 0.000 0.286 20 K C -0.398 176.274 176.600 0.119 0.000 1.062 20 K CA 0.665 57.037 56.287 0.142 0.000 1.000 20 K CB 0.349 32.907 32.500 0.097 0.000 0.954 20 K HN 0.166 nan 8.250 nan 0.000 0.470 21 T N 5.845 120.472 114.554 0.121 0.000 2.809 21 T HA 0.524 4.859 4.350 -0.026 0.000 0.284 21 T C -0.339 174.404 174.700 0.072 0.000 0.992 21 T CA -0.593 61.563 62.100 0.093 0.000 0.957 21 T CB 0.434 69.376 68.868 0.124 0.000 0.942 21 T HN 0.440 nan 8.240 nan 0.000 0.439 22 I N 3.197 123.787 120.570 0.033 0.000 2.498 22 I HA 0.440 4.594 4.170 -0.026 0.000 0.290 22 I C -0.940 175.125 176.117 -0.088 0.000 1.032 22 I CA -1.131 60.164 61.300 -0.010 0.000 1.073 22 I CB 2.206 40.187 38.000 -0.031 0.000 1.251 22 I HN 0.373 nan 8.210 nan 0.000 0.426 23 L N 6.391 127.520 121.223 -0.157 0.000 2.292 23 L HA 0.483 4.808 4.340 -0.026 0.000 0.284 23 L C -0.423 176.382 176.870 -0.110 0.000 1.065 23 L CA 0.452 55.089 54.840 -0.338 0.000 0.806 23 L CB 0.863 42.617 42.059 -0.507 0.000 1.175 23 L HN 0.560 nan 8.230 nan 0.000 0.431 24 E N 3.457 123.569 120.200 -0.147 0.000 2.299 24 E HA 0.651 4.985 4.350 -0.026 0.000 0.265 24 E C -1.752 174.816 176.600 -0.053 0.000 0.911 24 E CA -0.490 55.775 56.400 -0.225 0.000 0.789 24 E CB 1.977 31.532 29.700 -0.241 0.000 1.246 24 E HN 0.661 nan 8.360 nan 0.000 0.427 25 W N -0.092 121.019 121.300 -0.315 0.000 2.895 25 W HA 0.504 5.149 4.660 -0.026 0.000 0.377 25 W C -1.499 174.765 176.519 -0.425 0.000 1.191 25 W CA -0.667 56.449 57.345 -0.381 0.000 1.179 25 W CB 0.548 29.741 29.460 -0.444 0.000 1.469 25 W HN 0.272 nan 8.180 nan 0.000 0.577 26 E N 1.470 121.464 120.200 -0.344 0.000 2.359 26 E HA 0.567 4.902 4.350 -0.026 0.000 0.266 26 E C -2.524 173.794 176.600 -0.470 0.000 0.920 26 E CA -2.070 53.996 56.400 -0.557 0.000 0.788 26 E CB 3.357 32.525 29.700 -0.887 0.000 1.279 26 E HN 0.152 nan 8.360 nan 0.000 0.438 27 P HA 0.153 nan 4.420 nan 0.000 0.292 27 P C -1.055 176.314 177.300 0.116 0.000 1.304 27 P CA -0.776 62.329 63.100 0.009 0.000 0.848 27 P CB 0.940 32.772 31.700 0.219 0.000 1.260 28 K N 1.970 122.411 120.400 0.069 0.000 2.447 28 K HA 0.136 4.440 4.320 -0.026 0.000 0.281 28 K C -1.879 174.815 176.600 0.157 0.000 1.031 28 K CA -1.382 54.953 56.287 0.079 0.000 1.019 28 K CB -0.597 31.924 32.500 0.035 0.000 0.918 28 K HN 0.358 nan 8.250 nan 0.000 0.476 29 P HA 0.012 nan 4.420 nan 0.000 0.268 29 P C -0.755 176.585 177.300 0.066 0.000 1.204 29 P CA -0.227 62.951 63.100 0.130 0.000 0.768 29 P CB 0.716 32.448 31.700 0.052 0.000 0.842 30 V N 4.514 124.456 119.914 0.047 0.000 2.380 30 V HA 0.181 4.286 4.120 -0.026 0.000 0.286 30 V C 0.305 176.409 176.094 0.017 0.000 1.015 30 V CA -0.642 61.679 62.300 0.036 0.000 0.834 30 V CB 0.416 32.266 31.823 0.046 0.000 1.009 30 V HN 0.658 nan 8.190 nan 0.000 0.428 31 N N 3.638 122.343 118.700 0.010 0.000 2.740 31 N HA -0.201 4.523 4.740 -0.026 0.000 0.248 31 N C -0.079 175.426 175.510 -0.008 0.000 1.062 31 N CA 1.470 54.523 53.050 0.004 0.000 0.704 31 N CB -0.623 37.869 38.487 0.010 0.000 0.968 31 N HN 1.056 nan 8.380 nan 0.000 0.547 32 Q N -2.879 116.900 119.800 -0.036 0.000 2.633 32 Q HA 0.719 5.044 4.340 -0.026 0.000 0.289 32 Q C -0.983 174.925 176.000 -0.155 0.000 0.940 32 Q CA -1.075 54.681 55.803 -0.077 0.000 0.785 32 Q CB 1.934 30.605 28.738 -0.110 0.000 1.467 32 Q HN 0.052 nan 8.270 nan 0.000 0.401 33 V N -2.085 117.750 119.914 -0.132 0.000 3.102 33 V HA 0.747 4.851 4.120 -0.026 0.000 0.312 33 V C -1.549 174.477 176.094 -0.112 0.000 1.135 33 V CA -0.788 61.460 62.300 -0.086 0.000 1.022 33 V CB 1.690 33.618 31.823 0.176 0.000 1.056 33 V HN 0.834 nan 8.190 nan 0.000 0.436 34 Y N -0.605 119.879 120.300 0.308 0.000 2.524 34 Y HA 0.823 5.358 4.550 -0.026 0.000 0.344 34 Y C 0.377 176.364 175.900 0.146 0.000 1.012 34 Y CA -0.737 57.495 58.100 0.222 0.000 1.068 34 Y CB 2.571 41.132 38.460 0.168 0.000 1.249 34 Y HN 0.750 nan 8.280 nan 0.000 0.468 35 T N 2.234 116.933 114.554 0.242 0.000 2.848 35 T HA 0.591 4.926 4.350 -0.026 0.000 0.285 35 T C -1.160 173.507 174.700 -0.056 0.000 0.995 35 T CA -0.653 61.427 62.100 -0.032 0.000 0.970 35 T CB 1.266 70.038 68.868 -0.161 0.000 0.976 35 T HN 0.328 nan 8.240 nan 0.000 0.441 36 V N 4.072 123.886 119.914 -0.166 0.000 2.459 36 V HA 0.495 4.599 4.120 -0.026 0.000 0.295 36 V C -0.207 175.826 176.094 -0.101 0.000 1.029 36 V CA -0.813 61.379 62.300 -0.179 0.000 0.874 36 V CB 1.718 33.418 31.823 -0.204 0.000 0.985 36 V HN 0.808 nan 8.190 nan 0.000 0.438 37 Q N 3.409 123.213 119.800 0.006 0.000 2.351 37 Q HA 0.736 5.060 4.340 -0.026 0.000 0.273 37 Q C -1.068 175.151 176.000 0.365 0.000 1.077 37 Q CA -0.741 55.158 55.803 0.160 0.000 0.843 37 Q CB 3.415 32.281 28.738 0.213 0.000 1.367 37 Q HN 0.711 nan 8.270 nan 0.000 0.449 38 I N 0.459 121.286 120.570 0.427 0.000 2.865 38 I HA 0.584 4.738 4.170 -0.026 0.000 0.302 38 I C -1.288 174.950 176.117 0.202 0.000 1.140 38 I CA -0.318 61.217 61.300 0.393 0.000 1.021 38 I CB 2.075 40.249 38.000 0.289 0.000 1.233 38 I HN 0.890 nan 8.210 nan 0.000 0.427 39 S N 1.932 117.591 115.700 -0.067 0.000 2.615 39 S HA 0.415 4.869 4.470 -0.026 0.000 0.269 39 S C -0.195 174.252 174.600 -0.255 0.000 1.161 39 S CA 0.126 58.114 58.200 -0.353 0.000 0.817 39 S CB 1.608 64.133 63.200 -1.125 0.000 1.131 39 S HN 0.727 nan 8.310 nan 0.000 0.467 40 T N -2.011 112.362 114.554 -0.301 0.000 3.003 40 T HA 0.487 4.822 4.350 -0.026 0.000 0.261 40 T C 0.238 174.763 174.700 -0.291 0.000 1.003 40 T CA -0.132 61.765 62.100 -0.340 0.000 0.917 40 T CB -0.238 68.408 68.868 -0.370 0.000 1.084 40 T HN 0.694 nan 8.240 nan 0.000 0.522 41 K N 0.971 121.178 120.400 -0.321 0.000 2.056 41 K HA 0.564 4.868 4.320 -0.026 0.000 0.252 41 K C -1.131 175.285 176.600 -0.306 0.000 0.900 41 K CA -0.748 55.392 56.287 -0.244 0.000 0.763 41 K CB 0.981 33.378 32.500 -0.171 0.000 1.558 41 K HN 0.053 nan 8.250 nan 0.000 0.448 42 S N 0.019 115.623 115.700 -0.161 0.000 2.512 42 S HA 0.573 5.028 4.470 -0.026 0.000 0.291 42 S C 0.461 175.050 174.600 -0.019 0.000 1.151 42 S CA 0.011 58.178 58.200 -0.056 0.000 1.120 42 S CB 0.459 63.686 63.200 0.045 0.000 1.029 42 S HN 0.950 nan 8.310 nan 0.000 0.485 43 G N 2.421 111.188 108.800 -0.054 0.000 2.164 43 G HA2 -0.128 3.817 3.960 -0.026 0.000 0.154 43 G HA3 -0.128 3.817 3.960 -0.026 0.000 0.154 43 G C -0.259 174.629 174.900 -0.021 0.000 1.014 43 G CA -0.165 44.979 45.100 0.073 0.000 0.683 43 G HN 0.633 nan 8.290 nan 0.000 0.500 44 D N -0.138 120.126 120.400 -0.227 0.000 2.402 44 D HA 0.220 4.844 4.640 -0.026 0.000 0.216 44 D C 0.688 176.903 176.300 -0.140 0.000 1.128 44 D CA -0.496 53.399 54.000 -0.174 0.000 0.833 44 D CB 0.008 40.670 40.800 -0.230 0.000 0.971 44 D HN 0.583 nan 8.370 nan 0.000 0.503 45 W N 2.225 123.553 121.300 0.047 0.000 2.295 45 W HA 0.097 4.745 4.660 -0.020 0.000 0.335 45 W C 1.032 177.575 176.519 0.040 0.000 1.351 45 W CA -0.123 57.252 57.345 0.050 0.000 1.273 45 W CB 0.568 30.055 29.460 0.046 0.000 1.214 45 W HN -0.329 nan 8.180 nan 0.000 0.563 46 K N 2.578 123.155 120.400 0.295 0.000 2.443 46 K HA 0.354 4.659 4.320 -0.026 0.000 0.252 46 K C -0.754 175.907 176.600 0.101 0.000 0.933 46 K CA -0.578 55.809 56.287 0.167 0.000 0.792 46 K CB 1.421 33.996 32.500 0.124 0.000 1.185 46 K HN 0.327 nan 8.250 nan 0.000 0.425 47 S N 3.181 118.866 115.700 -0.026 0.000 2.545 47 S HA 0.236 4.691 4.470 -0.026 0.000 0.275 47 S C 0.573 174.998 174.600 -0.292 0.000 1.299 47 S CA -0.575 57.443 58.200 -0.305 0.000 1.048 47 S CB 1.252 63.999 63.200 -0.755 0.000 0.938 47 S HN 0.524 nan 8.310 nan 0.000 0.496 48 K N 0.530 120.770 120.400 -0.266 0.000 2.424 48 K HA 0.228 4.533 4.320 -0.026 0.000 0.198 48 K C -0.176 176.372 176.600 -0.086 0.000 1.190 48 K CA 0.411 56.639 56.287 -0.098 0.000 0.935 48 K CB 0.493 32.993 32.500 -0.001 0.000 1.087 48 K HN 0.518 nan 8.250 nan 0.000 0.524 49 c N 2.167 120.665 118.600 -0.170 0.000 2.316 49 c HA 0.528 5.082 4.570 -0.026 0.000 0.324 49 c C -0.610 173.368 174.090 -0.186 0.000 1.226 49 c CA -0.908 55.395 56.329 -0.043 0.000 1.450 49 c CB -0.909 41.641 42.510 0.066 0.000 2.123 49 c HN 0.135 nan 8.230 nan 0.000 0.454 50 F N 2.860 122.755 119.950 -0.092 0.000 2.410 50 F HA 0.373 4.885 4.527 -0.026 0.000 0.349 50 F C 0.568 176.244 175.800 -0.207 0.000 1.117 50 F CA -0.241 57.565 58.000 -0.322 0.000 1.104 50 F CB 0.395 39.229 39.000 -0.276 0.000 1.122 50 F HN 0.718 nan 8.300 nan 0.000 0.483 51 Y N 0.631 121.096 120.300 0.276 0.000 2.967 51 Y HA -0.302 4.233 4.550 -0.025 0.000 0.208 51 Y C 0.744 176.753 175.900 0.182 0.000 1.214 51 Y CA 0.416 58.634 58.100 0.197 0.000 0.915 51 Y CB -1.645 36.882 38.460 0.112 0.000 1.218 51 Y HN 0.596 nan 8.280 nan 0.000 0.472 52 T N -0.546 114.184 114.554 0.294 0.000 2.934 52 T HA 0.402 4.736 4.350 -0.026 0.000 0.283 52 T C 1.209 176.083 174.700 0.289 0.000 1.005 52 T CA 0.001 62.262 62.100 0.267 0.000 1.041 52 T CB 1.227 70.254 68.868 0.265 0.000 1.042 52 T HN 0.400 nan 8.240 nan 0.000 0.505 53 T N -0.145 114.537 114.554 0.214 0.000 3.040 53 T HA 0.232 4.567 4.350 -0.026 0.000 0.250 53 T C 0.257 175.086 174.700 0.215 0.000 1.058 53 T CA -0.385 61.831 62.100 0.193 0.000 0.988 53 T CB -0.032 68.900 68.868 0.108 0.000 0.993 53 T HN 0.488 nan 8.240 nan 0.000 0.519 54 D N 3.205 123.713 120.400 0.180 0.000 2.361 54 D HA 0.202 4.827 4.640 -0.026 0.000 0.239 54 D C 1.010 177.256 176.300 -0.090 0.000 1.200 54 D CA 0.428 54.446 54.000 0.030 0.000 0.915 54 D CB 1.073 41.872 40.800 -0.002 0.000 1.170 54 D HN 0.405 nan 8.370 nan 0.000 0.444 55 T N -2.762 111.484 114.554 -0.514 0.000 3.293 55 T HA 0.315 4.649 4.350 -0.026 0.000 0.276 55 T C 0.117 173.682 174.700 -1.891 0.000 1.003 55 T CA -0.668 60.611 62.100 -1.368 0.000 0.916 55 T CB -0.303 68.011 68.868 -0.924 0.000 1.134 55 T HN 0.555 nan 8.240 nan 0.000 0.530 56 E N -0.644 118.777 120.200 -1.299 0.000 2.390 56 E HA 0.580 4.914 4.350 -0.026 0.000 0.280 56 E C -1.917 174.568 176.600 -0.193 0.000 0.992 56 E CA -1.276 54.677 56.400 -0.745 0.000 0.790 56 E CB 1.522 30.984 29.700 -0.397 0.000 1.248 56 E HN 0.136 nan 8.360 nan 0.000 0.447 57 c N 2.412 121.045 118.600 0.056 0.000 2.516 57 c HA 0.388 4.943 4.570 -0.026 0.000 0.338 57 c C -1.149 172.976 174.090 0.057 0.000 1.132 57 c CA -0.594 55.812 56.329 0.129 0.000 1.310 57 c CB 0.808 43.460 42.510 0.237 0.000 1.898 57 c HN 0.831 nan 8.230 nan 0.000 0.452 58 D N 3.973 124.400 120.400 0.045 0.000 2.343 58 D HA 0.233 4.858 4.640 -0.026 0.000 0.255 58 D C 0.333 176.670 176.300 0.062 0.000 1.187 58 D CA 0.268 54.295 54.000 0.045 0.000 0.875 58 D CB 0.823 41.649 40.800 0.043 0.000 1.136 58 D HN 0.725 nan 8.370 nan 0.000 0.469 59 L N 3.366 124.634 121.223 0.074 0.000 3.014 59 L HA 0.074 4.399 4.340 -0.026 0.000 0.263 59 L C 2.032 178.941 176.870 0.065 0.000 1.207 59 L CA -0.186 54.704 54.840 0.083 0.000 1.017 59 L CB 0.370 42.511 42.059 0.137 0.000 1.360 59 L HN 0.322 nan 8.230 nan 0.000 0.560 60 T N -0.568 114.031 114.554 0.075 0.000 2.635 60 T HA -0.203 4.131 4.350 -0.026 0.000 0.267 60 T C 1.339 176.076 174.700 0.061 0.000 1.040 60 T CA 1.798 63.948 62.100 0.084 0.000 1.156 60 T CB -0.115 68.816 68.868 0.105 0.000 0.863 60 T HN 0.351 nan 8.240 nan 0.000 0.430 61 D N 0.863 121.300 120.400 0.061 0.000 2.190 61 D HA -0.107 4.518 4.640 -0.026 0.000 0.200 61 D C 2.205 178.524 176.300 0.032 0.000 0.992 61 D CA 0.908 54.940 54.000 0.052 0.000 0.854 61 D CB -0.116 40.718 40.800 0.057 0.000 0.936 61 D HN 0.418 nan 8.370 nan 0.000 0.462 62 E N 0.500 120.708 120.200 0.015 0.000 2.060 62 E HA -0.065 4.270 4.350 -0.026 0.000 0.189 62 E C 2.465 179.003 176.600 -0.104 0.000 0.974 62 E CA 0.249 56.646 56.400 -0.005 0.000 0.808 62 E CB -0.302 29.401 29.700 0.006 0.000 0.768 62 E HN 0.452 nan 8.360 nan 0.000 0.453 63 I N -0.101 120.316 120.570 -0.255 0.000 2.493 63 I HA -0.149 4.006 4.170 -0.026 0.000 0.254 63 I C 2.191 178.270 176.117 -0.063 0.000 1.160 63 I CA 0.896 61.929 61.300 -0.445 0.000 1.445 63 I CB -0.919 36.850 38.000 -0.384 0.000 1.086 63 I HN -0.061 nan 8.210 nan 0.000 0.433 64 V N -1.192 118.717 119.914 -0.009 0.000 3.141 64 V HA -0.029 4.075 4.120 -0.026 0.000 0.265 64 V C 2.252 178.332 176.094 -0.022 0.000 1.126 64 V CA 1.244 63.532 62.300 -0.019 0.000 1.141 64 V CB -1.487 30.333 31.823 -0.004 0.000 0.743 64 V HN 0.437 nan 8.190 nan 0.000 0.492 65 K N 0.718 121.132 120.400 0.023 0.000 2.209 65 K HA -0.059 4.245 4.320 -0.026 0.000 0.204 65 K C 0.468 177.085 176.600 0.028 0.000 1.048 65 K CA 1.457 57.760 56.287 0.027 0.000 0.940 65 K CB -0.001 32.535 32.500 0.060 0.000 0.729 65 K HN 0.605 nan 8.250 nan 0.000 0.451 66 D N -0.767 119.684 120.400 0.085 0.000 2.362 66 D HA -0.025 4.599 4.640 -0.026 0.000 0.232 66 D C 0.446 176.819 176.300 0.122 0.000 1.329 66 D CA -0.260 53.772 54.000 0.053 0.000 0.944 66 D CB 1.037 41.858 40.800 0.034 0.000 1.471 66 D HN -0.119 nan 8.370 nan 0.000 0.533 67 V N 1.598 121.522 119.914 0.017 0.000 3.078 67 V HA 0.027 4.132 4.120 -0.026 0.000 0.265 67 V C 1.367 177.539 176.094 0.130 0.000 1.122 67 V CA 1.105 63.456 62.300 0.086 0.000 1.141 67 V CB -0.468 31.294 31.823 -0.103 0.000 0.735 67 V HN 0.318 nan 8.190 nan 0.000 0.498 68 K N 0.009 120.411 120.400 0.003 0.000 2.374 68 K HA 0.211 4.516 4.320 -0.026 0.000 0.196 68 K C 0.920 177.473 176.600 -0.080 0.000 1.023 68 K CA -0.182 56.070 56.287 -0.059 0.000 1.103 68 K CB 0.307 32.680 32.500 -0.213 0.000 0.848 68 K HN 0.556 nan 8.250 nan 0.000 0.528 69 Q N 1.044 120.792 119.800 -0.086 0.000 2.312 69 Q HA 0.102 4.426 4.340 -0.026 0.000 0.236 69 Q C -0.811 174.995 176.000 -0.324 0.000 0.965 69 Q CA 0.375 56.018 55.803 -0.267 0.000 0.894 69 Q CB 1.118 29.589 28.738 -0.445 0.000 1.225 69 Q HN -0.122 nan 8.270 nan 0.000 0.478 70 T N 3.691 118.025 114.554 -0.367 0.000 2.767 70 T HA 0.412 4.747 4.350 -0.026 0.000 0.284 70 T C -1.064 173.417 174.700 -0.364 0.000 0.973 70 T CA -0.095 61.852 62.100 -0.255 0.000 0.996 70 T CB 0.033 68.808 68.868 -0.154 0.000 0.927 70 T HN 0.370 nan 8.240 nan 0.000 0.456 71 Y N 2.181 122.440 120.300 -0.069 0.000 2.420 71 Y HA 0.630 5.168 4.550 -0.021 0.000 0.334 71 Y C 0.221 176.178 175.900 0.094 0.000 1.094 71 Y CA -1.261 56.836 58.100 -0.005 0.000 1.126 71 Y CB 1.065 39.543 38.460 0.030 0.000 1.217 71 Y HN 0.364 nan 8.280 nan 0.000 0.462 72 L N 2.585 123.971 121.223 0.272 0.000 2.362 72 L HA 0.938 5.263 4.340 -0.026 0.000 0.271 72 L C -0.447 176.738 176.870 0.525 0.000 1.002 72 L CA -1.099 53.954 54.840 0.355 0.000 0.818 72 L CB 1.885 44.055 42.059 0.184 0.000 1.298 72 L HN 0.727 nan 8.230 nan 0.000 0.420 73 A N 2.718 125.901 122.820 0.606 0.000 2.469 73 A HA 0.964 5.268 4.320 -0.026 0.000 0.299 73 A C -1.100 176.644 177.584 0.266 0.000 1.098 73 A CA -0.722 51.603 52.037 0.479 0.000 0.737 73 A CB 1.969 21.092 19.000 0.205 0.000 1.312 73 A HN 0.856 nan 8.150 nan 0.000 0.414 74 R N -0.105 120.423 120.500 0.046 0.000 2.651 74 R HA 0.721 5.046 4.340 -0.026 0.000 0.278 74 R C -1.971 174.123 176.300 -0.345 0.000 1.010 74 R CA -0.730 55.224 56.100 -0.243 0.000 0.896 74 R CB 1.730 31.688 30.300 -0.570 0.000 1.211 74 R HN 0.318 nan 8.270 nan 0.000 0.456 75 V N 3.382 123.024 119.914 -0.454 0.000 2.378 75 V HA 0.445 4.549 4.120 -0.026 0.000 0.288 75 V C -0.866 174.986 176.094 -0.404 0.000 1.016 75 V CA -0.573 61.405 62.300 -0.537 0.000 0.840 75 V CB 0.960 32.211 31.823 -0.954 0.000 0.994 75 V HN 0.579 nan 8.190 nan 0.000 0.431 76 F N 2.040 121.862 119.950 -0.214 0.000 2.399 76 F HA 0.527 5.038 4.527 -0.027 0.000 0.334 76 F C 0.904 176.639 175.800 -0.108 0.000 1.097 76 F CA 0.022 57.917 58.000 -0.174 0.000 1.076 76 F CB 1.829 40.693 39.000 -0.227 0.000 1.162 76 F HN 0.374 nan 8.300 nan 0.000 0.495 77 S N 2.666 118.365 115.700 -0.003 0.000 2.451 77 S HA 0.593 5.048 4.470 -0.026 0.000 0.301 77 S C -1.417 173.040 174.600 -0.238 0.000 1.116 77 S CA -0.560 57.633 58.200 -0.012 0.000 1.093 77 S CB 0.612 63.849 63.200 0.061 0.000 1.017 77 S HN 0.375 nan 8.310 nan 0.000 0.482 78 Y N 2.412 122.754 120.300 0.070 0.000 2.499 78 Y HA 0.474 5.009 4.550 -0.026 0.000 0.347 78 Y C -2.356 173.540 175.900 -0.007 0.000 0.987 78 Y CA -2.427 55.710 58.100 0.061 0.000 1.044 78 Y CB 1.502 40.031 38.460 0.115 0.000 1.245 78 Y HN 0.408 nan 8.280 nan 0.000 0.461 79 P HA 0.206 nan 4.420 nan 0.000 0.275 79 P C -0.515 176.809 177.300 0.039 0.000 1.227 79 P CA -0.029 63.112 63.100 0.068 0.000 0.781 79 P CB 1.212 32.945 31.700 0.055 0.000 0.906 80 A N 3.116 125.944 122.820 0.013 0.000 2.281 80 A HA 0.438 4.743 4.320 -0.026 0.000 0.271 80 A C 1.341 178.914 177.584 -0.020 0.000 1.196 80 A CA 0.093 52.129 52.037 -0.003 0.000 0.807 80 A CB -0.845 18.155 19.000 0.001 0.000 1.138 80 A HN 0.576 nan 8.150 nan 0.000 0.506 81 G N 0.561 109.346 108.800 -0.026 0.000 3.316 81 G HA2 0.422 4.366 3.960 -0.026 0.000 0.255 81 G HA3 0.422 4.366 3.960 -0.026 0.000 0.255 81 G C -0.488 174.400 174.900 -0.020 0.000 0.880 81 G CA 0.034 45.114 45.100 -0.033 0.000 1.956 81 G HN 0.885 nan 8.290 nan 0.000 0.634 82 N N -0.757 117.934 118.700 -0.015 0.000 2.905 82 N HA 0.399 5.124 4.740 -0.026 0.000 0.255 82 N C -0.445 175.062 175.510 -0.006 0.000 1.199 82 N CA -0.621 52.423 53.050 -0.009 0.000 0.911 82 N CB 1.245 39.730 38.487 -0.003 0.000 1.550 82 N HN 0.184 nan 8.380 nan 0.000 0.599 92 P HA 0.243 nan 4.420 nan 0.000 0.276 92 P C -0.530 176.823 177.300 0.088 0.000 1.230 92 P CA -0.261 62.838 63.100 -0.001 0.000 0.776 92 P CB 0.744 32.354 31.700 -0.150 0.000 0.888 93 L N 3.797 125.026 121.223 0.010 0.000 2.375 93 L HA 0.424 4.749 4.340 -0.026 0.000 0.271 93 L C 0.189 177.050 176.870 -0.015 0.000 1.107 93 L CA -0.755 54.081 54.840 -0.007 0.000 0.806 93 L CB 0.395 42.425 42.059 -0.048 0.000 1.146 93 L HN 0.537 nan 8.230 nan 0.000 0.447 94 Y N 0.046 120.163 120.300 -0.306 0.000 2.638 94 Y HA 0.780 5.314 4.550 -0.026 0.000 0.335 94 Y C -1.184 174.470 175.900 -0.410 0.000 1.155 94 Y CA -1.353 56.407 58.100 -0.567 0.000 1.046 94 Y CB 1.639 39.338 38.460 -1.268 0.000 1.303 94 Y HN 0.459 nan 8.280 nan 0.000 0.460 95 E N 1.204 121.203 120.200 -0.335 0.000 2.321 95 E HA 0.402 4.736 4.350 -0.026 0.000 0.278 95 E C -1.911 174.587 176.600 -0.171 0.000 0.902 95 E CA -0.682 55.544 56.400 -0.289 0.000 0.758 95 E CB 1.303 30.876 29.700 -0.212 0.000 1.213 95 E HN 0.682 nan 8.360 nan 0.000 0.426 96 N N 1.436 120.084 118.700 -0.087 0.000 2.529 96 N HA 0.246 4.970 4.740 -0.026 0.000 0.278 96 N C -0.348 175.178 175.510 0.027 0.000 1.146 96 N CA -0.123 52.936 53.050 0.015 0.000 0.980 96 N CB 1.388 39.936 38.487 0.102 0.000 1.124 96 N HN 0.595 nan 8.380 nan 0.000 0.458 97 S N 1.329 117.077 115.700 0.081 0.000 2.686 97 S HA 0.600 5.055 4.470 -0.026 0.000 0.270 97 S C -2.481 172.276 174.600 0.262 0.000 1.194 97 S CA -1.006 57.252 58.200 0.096 0.000 0.990 97 S CB 0.807 64.012 63.200 0.009 0.000 1.029 97 S HN 0.236 nan 8.310 nan 0.000 0.560 98 P HA 0.300 nan 4.420 nan 0.000 0.274 98 P C -0.520 177.092 177.300 0.520 0.000 1.237 98 P CA -0.507 62.824 63.100 0.385 0.000 0.793 98 P CB 0.296 32.231 31.700 0.393 0.000 0.977 99 E N 0.363 120.746 120.200 0.305 0.000 2.390 99 E HA 0.276 4.610 4.350 -0.026 0.000 0.261 99 E C -0.924 175.739 176.600 0.104 0.000 1.076 99 E CA 0.182 56.710 56.400 0.213 0.000 0.905 99 E CB 0.366 30.129 29.700 0.104 0.000 0.984 99 E HN 0.302 nan 8.360 nan 0.000 0.427 100 F N 0.699 120.467 119.950 -0.303 0.000 2.585 100 F HA 0.228 4.740 4.527 -0.024 0.000 0.319 100 F C -1.039 174.601 175.800 -0.266 0.000 1.165 100 F CA -0.441 57.203 58.000 -0.594 0.000 0.949 100 F CB 1.901 39.848 39.000 -1.754 0.000 1.218 100 F HN 0.130 nan 8.300 nan 0.000 0.453 101 T N 8.493 122.606 114.554 -0.735 0.000 2.963 101 T HA 0.240 4.575 4.350 -0.026 0.000 0.343 101 T C -2.039 172.247 174.700 -0.691 0.000 1.146 101 T CA -1.226 60.599 62.100 -0.460 0.000 1.016 101 T CB 1.383 70.114 68.868 -0.228 0.000 1.046 101 T HN 0.335 nan 8.240 nan 0.000 0.496 102 P HA -0.228 nan 4.420 nan 0.000 0.216 102 P C 1.106 178.436 177.300 0.049 0.000 1.167 102 P CA 1.183 64.146 63.100 -0.229 0.000 0.914 102 P CB 0.050 31.912 31.700 0.270 0.000 0.793 103 Y N -0.207 120.151 120.300 0.097 0.000 2.207 103 Y HA -0.178 4.361 4.550 -0.018 0.000 0.287 103 Y C 2.014 177.996 175.900 0.137 0.000 1.156 103 Y CA 1.500 59.701 58.100 0.168 0.000 1.182 103 Y CB -0.650 37.847 38.460 0.063 0.000 0.979 103 Y HN -0.167 nan 8.280 nan 0.000 0.521 104 L N -0.824 120.463 121.223 0.106 0.000 2.446 104 L HA 0.003 4.327 4.340 -0.026 0.000 0.219 104 L C 1.406 178.221 176.870 -0.090 0.000 1.116 104 L CA 0.895 55.746 54.840 0.019 0.000 0.844 104 L CB -0.116 41.953 42.059 0.016 0.000 0.970 104 L HN 0.215 nan 8.230 nan 0.000 0.457 105 E N -1.639 118.437 120.200 -0.207 0.000 2.508 105 E HA 0.059 4.393 4.350 -0.026 0.000 0.217 105 E C 0.651 177.213 176.600 -0.063 0.000 0.896 105 E CA -0.104 56.191 56.400 -0.175 0.000 1.118 105 E CB 0.660 30.188 29.700 -0.286 0.000 1.133 105 E HN 0.060 nan 8.360 nan 0.000 0.526 106 T N 1.603 116.087 114.554 -0.116 0.000 2.940 106 T HA 0.027 4.361 4.350 -0.026 0.000 0.309 106 T C 0.215 174.858 174.700 -0.096 0.000 1.056 106 T CA -0.147 61.917 62.100 -0.061 0.000 1.137 106 T CB 0.240 68.875 68.868 -0.389 0.000 0.976 106 T HN -0.018 nan 8.240 nan 0.000 0.547 107 N N 3.772 122.449 118.700 -0.039 0.000 2.525 107 N HA 0.200 4.925 4.740 -0.026 0.000 0.271 107 N C -0.318 175.149 175.510 -0.071 0.000 1.194 107 N CA -0.207 52.818 53.050 -0.041 0.000 0.964 107 N CB 0.781 39.269 38.487 0.002 0.000 1.126 107 N HN 0.542 nan 8.380 nan 0.000 0.452 108 L N 1.308 122.488 121.223 -0.072 0.000 2.290 108 L HA 0.315 4.639 4.340 -0.026 0.000 0.284 108 L C 1.448 178.316 176.870 -0.004 0.000 1.078 108 L CA -0.643 54.162 54.840 -0.059 0.000 0.815 108 L CB 0.710 42.705 42.059 -0.107 0.000 1.162 108 L HN 0.463 nan 8.230 nan 0.000 0.435 109 G N 1.929 110.746 108.800 0.027 0.000 2.572 109 G HA2 0.130 4.075 3.960 -0.026 0.000 0.261 109 G HA3 0.130 4.075 3.960 -0.026 0.000 0.261 109 G C -0.455 174.484 174.900 0.064 0.000 1.197 109 G CA -0.427 44.700 45.100 0.045 0.000 0.870 109 G HN 0.662 nan 8.290 nan 0.000 0.548 110 Q N 0.435 120.272 119.800 0.061 0.000 2.274 110 Q HA 0.130 4.454 4.340 -0.026 0.000 0.280 110 Q C -1.976 174.076 176.000 0.087 0.000 1.047 110 Q CA -0.993 54.853 55.803 0.073 0.000 0.907 110 Q CB 0.564 29.338 28.738 0.059 0.000 1.171 110 Q HN 0.197 nan 8.270 nan 0.000 0.381 111 P HA 0.202 nan 4.420 nan 0.000 0.274 111 P C -1.278 176.057 177.300 0.058 0.000 1.256 111 P CA -0.335 62.828 63.100 0.105 0.000 0.795 111 P CB 1.007 32.797 31.700 0.151 0.000 1.038 112 T N 0.785 115.352 114.554 0.022 0.000 2.928 112 T HA 0.446 4.781 4.350 -0.026 0.000 0.296 112 T C -0.024 174.670 174.700 -0.009 0.000 1.000 112 T CA -0.396 61.715 62.100 0.018 0.000 0.989 112 T CB 0.409 69.292 68.868 0.025 0.000 1.005 112 T HN 0.167 nan 8.240 nan 0.000 0.442 113 I N 3.108 123.680 120.570 0.005 0.000 2.471 113 I HA 0.123 4.277 4.170 -0.026 0.000 0.286 113 I C 1.825 177.962 176.117 0.034 0.000 1.079 113 I CA -0.038 61.263 61.300 0.002 0.000 1.398 113 I CB 1.183 39.188 38.000 0.007 0.000 1.403 113 I HN 0.753 nan 8.210 nan 0.000 0.530 114 Q N 4.784 124.592 119.800 0.012 0.000 2.137 114 Q HA -0.040 4.284 4.340 -0.026 0.000 0.198 114 Q C 0.104 176.123 176.000 0.031 0.000 0.960 114 Q CA 0.898 56.710 55.803 0.015 0.000 0.847 114 Q CB 0.448 29.178 28.738 -0.013 0.000 0.915 114 Q HN 0.840 nan 8.270 nan 0.000 0.448 115 S N -1.295 114.430 115.700 0.041 0.000 2.567 115 S HA 0.447 4.901 4.470 -0.026 0.000 0.270 115 S C -1.026 173.602 174.600 0.047 0.000 1.152 115 S CA -0.909 57.292 58.200 0.002 0.000 0.835 115 S CB 0.640 63.782 63.200 -0.096 0.000 1.115 115 S HN 0.376 nan 8.310 nan 0.000 0.459 116 F N -0.919 118.919 119.950 -0.186 0.000 2.566 116 F HA 0.575 5.086 4.527 -0.026 0.000 0.352 116 F C -0.328 175.339 175.800 -0.223 0.000 1.534 116 F CA -0.739 57.068 58.000 -0.322 0.000 1.097 116 F CB 0.403 39.113 39.000 -0.482 0.000 1.488 116 F HN 0.390 nan 8.300 nan 0.000 0.562 117 E N 2.606 122.648 120.200 -0.264 0.000 2.344 117 E HA 0.031 4.365 4.350 -0.026 0.000 0.270 117 E C -0.635 175.888 176.600 -0.128 0.000 1.021 117 E CA 0.140 56.407 56.400 -0.221 0.000 0.887 117 E CB 1.479 31.073 29.700 -0.176 0.000 0.997 117 E HN 0.751 nan 8.360 nan 0.000 0.429 118 Q N 2.355 122.103 119.800 -0.086 0.000 2.340 118 Q HA 0.369 4.694 4.340 -0.026 0.000 0.259 118 Q C -1.388 174.589 176.000 -0.039 0.000 0.964 118 Q CA -0.528 55.252 55.803 -0.039 0.000 0.900 118 Q CB 0.943 29.694 28.738 0.021 0.000 1.228 118 Q HN 0.198 nan 8.270 nan 0.000 0.449 119 V N 5.161 125.051 119.914 -0.040 0.000 2.409 119 V HA 0.589 4.693 4.120 -0.026 0.000 0.290 119 V C 0.737 176.819 176.094 -0.021 0.000 1.017 119 V CA 0.378 62.659 62.300 -0.032 0.000 0.841 119 V CB 0.552 32.351 31.823 -0.039 0.000 1.003 119 V HN 1.127 nan 8.190 nan 0.000 0.426 120 G N 5.173 113.967 108.800 -0.010 0.000 2.531 120 G HA2 -0.298 3.646 3.960 -0.026 0.000 0.274 120 G HA3 -0.298 3.646 3.960 -0.026 0.000 0.274 120 G C 0.790 175.692 174.900 0.004 0.000 1.159 120 G CA 0.632 45.731 45.100 -0.002 0.000 0.969 120 G HN 1.415 nan 8.290 nan 0.000 0.554 121 T N -1.140 113.415 114.554 0.002 0.000 3.206 121 T HA 0.592 4.926 4.350 -0.026 0.000 0.253 121 T C 0.454 175.144 174.700 -0.017 0.000 1.042 121 T CA 1.009 63.112 62.100 0.006 0.000 0.931 121 T CB -0.010 68.866 68.868 0.014 0.000 1.029 121 T HN 0.669 nan 8.240 nan 0.000 0.564 122 K N 0.410 120.791 120.400 -0.032 0.000 2.426 122 K HA 0.700 5.005 4.320 -0.026 0.000 0.251 122 K C -1.596 174.958 176.600 -0.078 0.000 0.941 122 K CA -0.953 55.298 56.287 -0.060 0.000 0.808 122 K CB 3.068 35.538 32.500 -0.050 0.000 1.265 122 K HN -0.061 nan 8.250 nan 0.000 0.432 123 V N 1.735 121.575 119.914 -0.123 0.000 2.448 123 V HA 0.250 4.354 4.120 -0.026 0.000 0.295 123 V C -0.646 175.339 176.094 -0.182 0.000 1.025 123 V CA -0.921 61.290 62.300 -0.149 0.000 0.859 123 V CB 1.551 33.269 31.823 -0.174 0.000 0.988 123 V HN 0.770 nan 8.190 nan 0.000 0.431 124 N N 3.651 122.258 118.700 -0.156 0.000 2.426 124 N HA 0.486 5.211 4.740 -0.026 0.000 0.257 124 N C -1.090 174.323 175.510 -0.162 0.000 1.002 124 N CA -0.451 52.522 53.050 -0.128 0.000 0.942 124 N CB 1.351 39.782 38.487 -0.093 0.000 1.112 124 N HN 0.443 nan 8.380 nan 0.000 0.499 125 V N 3.290 123.115 119.914 -0.148 0.000 2.350 125 V HA 0.277 4.382 4.120 -0.026 0.000 0.276 125 V C 0.104 176.201 176.094 0.005 0.000 1.028 125 V CA -0.436 61.773 62.300 -0.152 0.000 0.860 125 V CB 1.092 32.744 31.823 -0.286 0.000 0.990 125 V HN 0.650 nan 8.190 nan 0.000 0.453 126 T N 4.757 119.292 114.554 -0.031 0.000 2.794 126 T HA 0.513 4.848 4.350 -0.026 0.000 0.280 126 T C -0.132 174.535 174.700 -0.056 0.000 0.987 126 T CA -0.328 61.749 62.100 -0.039 0.000 0.993 126 T CB 1.666 70.505 68.868 -0.049 0.000 0.939 126 T HN 0.325 nan 8.240 nan 0.000 0.449 127 V N 3.780 123.623 119.914 -0.119 0.000 2.465 127 V HA 0.227 4.332 4.120 -0.026 0.000 0.279 127 V C 0.662 176.673 176.094 -0.137 0.000 1.045 127 V CA -0.802 61.371 62.300 -0.211 0.000 0.938 127 V CB 1.146 32.618 31.823 -0.586 0.000 0.986 127 V HN 0.841 nan 8.190 nan 0.000 0.467 128 E N 2.705 122.854 120.200 -0.085 0.000 2.376 128 E HA 0.051 4.385 4.350 -0.026 0.000 0.266 128 E C -0.578 176.018 176.600 -0.006 0.000 1.009 128 E CA -0.193 56.190 56.400 -0.029 0.000 0.902 128 E CB 0.624 30.321 29.700 -0.004 0.000 0.972 128 E HN 0.559 nan 8.360 nan 0.000 0.439 129 D N 2.578 122.993 120.400 0.025 0.000 2.345 129 D HA 0.060 4.684 4.640 -0.026 0.000 0.247 129 D C -0.729 175.620 176.300 0.082 0.000 1.108 129 D CA -0.029 54.015 54.000 0.074 0.000 0.894 129 D CB 0.867 41.712 40.800 0.076 0.000 1.203 129 D HN 0.252 nan 8.370 nan 0.000 0.430 130 E N 1.476 121.748 120.200 0.120 0.000 2.156 130 E HA 0.227 4.561 4.350 -0.026 0.000 0.279 130 E C -0.280 176.390 176.600 0.118 0.000 0.965 130 E CA -0.642 55.824 56.400 0.110 0.000 0.789 130 E CB 1.090 30.867 29.700 0.129 0.000 1.098 130 E HN 0.234 nan 8.360 nan 0.000 0.397 131 R N 2.117 122.666 120.500 0.081 0.000 2.539 131 R HA 0.292 4.617 4.340 -0.026 0.000 0.275 131 R C -0.139 176.219 176.300 0.096 0.000 1.077 131 R CA 0.062 56.211 56.100 0.081 0.000 1.097 131 R CB 0.599 30.910 30.300 0.018 0.000 1.018 131 R HN 0.708 nan 8.270 nan 0.000 0.483 132 T N -0.215 114.429 114.554 0.150 0.000 2.807 132 T HA 0.305 4.639 4.350 -0.026 0.000 0.277 132 T C 1.004 175.840 174.700 0.226 0.000 1.006 132 T CA -0.958 61.258 62.100 0.193 0.000 1.006 132 T CB 0.870 69.903 68.868 0.275 0.000 1.274 132 T HN 0.527 nan 8.240 nan 0.000 0.569 133 L N 0.494 121.866 121.223 0.249 0.000 2.591 133 L HA 0.269 4.594 4.340 -0.026 0.000 0.228 133 L C 0.341 177.392 176.870 0.300 0.000 1.133 133 L CA -0.182 54.866 54.840 0.346 0.000 0.880 133 L CB 0.201 42.402 42.059 0.236 0.000 1.033 133 L HN 0.431 nan 8.230 nan 0.000 0.450 134 V N 2.474 122.477 119.914 0.148 0.000 2.521 134 V HA 0.111 4.215 4.120 -0.026 0.000 0.286 134 V C 0.446 176.534 176.094 -0.010 0.000 1.034 134 V CA -0.119 62.163 62.300 -0.030 0.000 1.045 134 V CB 0.518 32.189 31.823 -0.254 0.000 0.974 134 V HN 0.407 nan 8.190 nan 0.000 0.480 135 R N 5.140 125.576 120.500 -0.107 0.000 2.807 135 R HA 0.863 5.187 4.340 -0.026 0.000 0.276 135 R C -0.816 175.388 176.300 -0.159 0.000 0.979 135 R CA -1.085 54.894 56.100 -0.202 0.000 0.928 135 R CB 2.572 32.577 30.300 -0.491 0.000 1.191 135 R HN 0.631 nan 8.270 nan 0.000 0.471 136 R N 1.148 121.562 120.500 -0.143 0.000 2.668 136 R HA 0.183 4.507 4.340 -0.026 0.000 0.272 136 R C -0.932 175.310 176.300 -0.096 0.000 1.019 136 R CA -0.547 55.489 56.100 -0.106 0.000 0.894 136 R CB 1.274 31.524 30.300 -0.083 0.000 1.228 136 R HN 0.927 nan 8.270 nan 0.000 0.460 137 N N 3.462 122.114 118.700 -0.080 0.000 2.714 137 N HA -0.227 4.498 4.740 -0.026 0.000 0.252 137 N C -1.058 174.407 175.510 -0.076 0.000 1.014 137 N CA 1.443 54.454 53.050 -0.065 0.000 0.735 137 N CB -0.992 37.467 38.487 -0.047 0.000 0.924 137 N HN 0.858 nan 8.380 nan 0.000 0.540 138 N N -1.771 116.865 118.700 -0.107 0.000 2.725 138 N HA -0.184 4.540 4.740 -0.026 0.000 0.251 138 N C -0.871 174.557 175.510 -0.138 0.000 1.031 138 N CA 1.635 54.609 53.050 -0.127 0.000 0.720 138 N CB -1.097 37.343 38.487 -0.077 0.000 0.930 138 N HN 0.493 nan 8.380 nan 0.000 0.543 139 T N 0.123 114.563 114.554 -0.190 0.000 3.159 139 T HA 0.365 4.700 4.350 -0.026 0.000 0.343 139 T C -0.278 174.314 174.700 -0.179 0.000 1.364 139 T CA -0.640 61.379 62.100 -0.134 0.000 1.102 139 T CB 0.945 69.798 68.868 -0.024 0.000 1.263 139 T HN 0.065 nan 8.240 nan 0.000 0.477 140 F N 1.935 121.886 119.950 0.002 0.000 2.459 140 F HA 0.473 4.985 4.527 -0.025 0.000 0.346 140 F C 0.660 176.461 175.800 0.002 0.000 1.128 140 F CA -0.647 57.355 58.000 0.003 0.000 1.268 140 F CB 0.457 39.468 39.000 0.017 0.000 1.161 140 F HN 0.211 nan 8.300 nan 0.000 0.583 141 L N 2.049 123.376 121.223 0.173 0.000 2.334 141 L HA 0.434 4.758 4.340 -0.026 0.000 0.275 141 L C 0.240 177.185 176.870 0.125 0.000 1.036 141 L CA -0.842 54.055 54.840 0.096 0.000 0.807 141 L CB 1.661 43.728 42.059 0.012 0.000 1.231 141 L HN 0.722 nan 8.230 nan 0.000 0.438 142 S N 1.085 116.852 115.700 0.112 0.000 2.645 142 S HA 0.196 4.651 4.470 -0.026 0.000 0.266 142 S C 0.751 175.450 174.600 0.165 0.000 1.258 142 S CA -0.697 57.583 58.200 0.134 0.000 0.990 142 S CB 1.313 64.584 63.200 0.118 0.000 0.967 142 S HN 0.560 nan 8.310 nan 0.000 0.556 143 L N 0.711 122.067 121.223 0.223 0.000 2.042 143 L HA 0.002 4.326 4.340 -0.026 0.000 0.210 143 L C 2.686 179.753 176.870 0.328 0.000 1.076 143 L CA 1.923 56.961 54.840 0.329 0.000 0.749 143 L CB -0.933 41.330 42.059 0.341 0.000 0.893 143 L HN 0.891 nan 8.230 nan 0.000 0.432 144 R N 0.049 120.696 120.500 0.245 0.000 2.081 144 R HA -0.159 4.165 4.340 -0.026 0.000 0.235 144 R C 1.876 178.274 176.300 0.164 0.000 1.131 144 R CA 1.877 58.101 56.100 0.206 0.000 0.960 144 R CB -0.880 29.521 30.300 0.167 0.000 0.856 144 R HN 0.429 nan 8.270 nan 0.000 0.436 145 D N -0.467 120.007 120.400 0.124 0.000 2.104 145 D HA -0.134 4.491 4.640 -0.026 0.000 0.194 145 D C 1.900 178.232 176.300 0.054 0.000 0.994 145 D CA 1.770 55.814 54.000 0.074 0.000 0.830 145 D CB -0.188 40.641 40.800 0.049 0.000 0.959 145 D HN 0.150 nan 8.370 nan 0.000 0.452 146 V N 0.169 120.104 119.914 0.036 0.000 2.307 146 V HA -0.189 3.916 4.120 -0.026 0.000 0.245 146 V C 2.169 178.272 176.094 0.014 0.000 1.045 146 V CA 1.370 63.625 62.300 -0.076 0.000 1.024 146 V CB -0.600 31.062 31.823 -0.267 0.000 0.651 146 V HN 0.092 nan 8.190 nan 0.000 0.449 147 F N 0.056 120.123 119.950 0.197 0.000 2.473 147 F HA 0.388 4.900 4.527 -0.025 0.000 0.294 147 F C 1.914 177.799 175.800 0.141 0.000 1.103 147 F CA 0.799 58.914 58.000 0.191 0.000 1.442 147 F CB -0.445 38.573 39.000 0.030 0.000 1.097 147 F HN 0.324 nan 8.300 nan 0.000 0.547 148 G N 0.886 109.838 108.800 0.252 0.000 2.574 148 G HA2 -0.359 3.585 3.960 -0.026 0.000 0.286 148 G HA3 -0.359 3.585 3.960 -0.026 0.000 0.286 148 G C 0.993 175.968 174.900 0.125 0.000 1.212 148 G CA 0.353 45.544 45.100 0.152 0.000 0.979 148 G HN 0.141 nan 8.290 nan 0.000 0.557 149 K N 1.148 121.602 120.400 0.090 0.000 2.504 149 K HA 0.043 4.347 4.320 -0.026 0.000 0.195 149 K C 1.709 178.336 176.600 0.044 0.000 1.036 149 K CA 1.054 57.370 56.287 0.049 0.000 0.984 149 K CB -0.224 32.296 32.500 0.034 0.000 0.788 149 K HN 0.465 nan 8.250 nan 0.000 0.488 150 D N 0.627 121.091 120.400 0.107 0.000 2.348 150 D HA -0.077 4.547 4.640 -0.026 0.000 0.216 150 D C 0.273 176.531 176.300 -0.069 0.000 0.970 150 D CA 0.388 54.439 54.000 0.086 0.000 0.889 150 D CB 0.077 41.036 40.800 0.265 0.000 0.912 150 D HN 0.054 nan 8.370 nan 0.000 0.524 151 L N 0.854 122.018 121.223 -0.098 0.000 2.296 151 L HA 0.412 4.736 4.340 -0.026 0.000 0.286 151 L C -0.828 175.871 176.870 -0.285 0.000 1.023 151 L CA -0.355 54.313 54.840 -0.287 0.000 0.812 151 L CB 1.255 43.131 42.059 -0.305 0.000 1.223 151 L HN -0.229 nan 8.230 nan 0.000 0.421 152 I N 4.602 124.968 120.570 -0.340 0.000 2.603 152 I HA 0.332 4.486 4.170 -0.026 0.000 0.300 152 I C -1.242 174.651 176.117 -0.373 0.000 1.017 152 I CA -0.796 60.347 61.300 -0.261 0.000 1.098 152 I CB 1.906 39.829 38.000 -0.127 0.000 1.279 152 I HN 0.512 nan 8.210 nan 0.000 0.437 153 Y N 2.620 122.928 120.300 0.013 0.000 2.352 153 Y HA 0.349 4.884 4.550 -0.025 0.000 0.339 153 Y C 0.343 176.398 175.900 0.259 0.000 0.992 153 Y CA -0.595 57.581 58.100 0.126 0.000 1.100 153 Y CB 2.064 40.624 38.460 0.168 0.000 1.192 153 Y HN 0.341 nan 8.280 nan 0.000 0.458 154 T N 5.285 120.026 114.554 0.311 0.000 2.795 154 T HA 0.448 4.782 4.350 -0.026 0.000 0.282 154 T C -1.043 173.633 174.700 -0.039 0.000 0.980 154 T CA -0.470 61.689 62.100 0.097 0.000 1.012 154 T CB 0.520 69.329 68.868 -0.098 0.000 0.936 154 T HN 0.390 nan 8.240 nan 0.000 0.457 155 L N 4.324 125.374 121.223 -0.288 0.000 2.317 155 L HA 0.641 4.966 4.340 -0.026 0.000 0.281 155 L C -1.733 174.936 176.870 -0.334 0.000 1.024 155 L CA -0.576 53.969 54.840 -0.493 0.000 0.810 155 L CB 0.770 42.100 42.059 -1.215 0.000 1.240 155 L HN 0.541 nan 8.230 nan 0.000 0.427 156 Y N 5.149 125.533 120.300 0.139 0.000 2.376 156 Y HA 0.601 5.136 4.550 -0.026 0.000 0.340 156 Y C -0.792 175.316 175.900 0.348 0.000 0.965 156 Y CA -0.448 57.808 58.100 0.260 0.000 1.078 156 Y CB 1.520 40.169 38.460 0.315 0.000 1.193 156 Y HN 0.600 nan 8.280 nan 0.000 0.452 157 Y N 0.406 120.889 120.300 0.305 0.000 2.562 157 Y HA 0.836 5.370 4.550 -0.026 0.000 0.345 157 Y C -1.652 174.386 175.900 0.231 0.000 1.045 157 Y CA -2.201 55.871 58.100 -0.045 0.000 1.028 157 Y CB 1.607 39.973 38.460 -0.157 0.000 1.297 157 Y HN 0.624 nan 8.280 nan 0.000 0.463 158 W N 0.243 121.539 121.300 -0.008 0.000 3.146 158 W HA 0.665 5.310 4.660 -0.026 0.000 0.319 158 W C -2.196 174.227 176.519 -0.160 0.000 1.258 158 W CA -1.744 55.558 57.345 -0.070 0.000 1.189 158 W CB 1.155 30.541 29.460 -0.124 0.000 1.412 158 W HN 0.533 nan 8.180 nan 0.000 0.567 159 K N 1.702 122.023 120.400 -0.133 0.000 2.339 159 K HA 0.175 4.480 4.320 -0.026 0.000 0.286 159 K C 1.275 177.811 176.600 -0.107 0.000 1.050 159 K CA 0.479 56.494 56.287 -0.453 0.000 0.956 159 K CB 1.454 33.688 32.500 -0.443 0.000 0.990 159 K HN 0.614 nan 8.250 nan 0.000 0.475 160 S N 0.957 116.562 115.700 -0.158 0.000 2.419 160 S HA -0.158 4.297 4.470 -0.026 0.000 0.235 160 S C 1.230 175.831 174.600 0.002 0.000 1.019 160 S CA 1.266 59.462 58.200 -0.006 0.000 0.982 160 S CB -0.219 62.950 63.200 -0.052 0.000 0.789 160 S HN 0.565 nan 8.310 nan 0.000 0.490 161 S N 0.309 115.972 115.700 -0.063 0.000 2.704 161 S HA 0.696 5.150 4.470 -0.026 0.000 0.241 161 S C -0.058 174.512 174.600 -0.050 0.000 1.264 161 S CA -0.589 57.580 58.200 -0.051 0.000 1.236 161 S CB -0.341 62.820 63.200 -0.065 0.000 0.928 161 S HN 0.311 nan 8.310 nan 0.000 0.492 162 S N -0.632 115.053 115.700 -0.025 0.000 2.656 162 S HA 0.388 4.842 4.470 -0.026 0.000 0.265 162 S C 0.380 174.966 174.600 -0.023 0.000 1.110 162 S CA -0.689 57.494 58.200 -0.029 0.000 0.821 162 S CB 0.971 64.146 63.200 -0.042 0.000 1.099 162 S HN 0.233 nan 8.310 nan 0.000 0.471 163 S N 0.478 116.148 115.700 -0.050 0.000 2.370 163 S HA 0.260 4.714 4.470 -0.026 0.000 0.214 163 S C 1.171 175.702 174.600 -0.116 0.000 1.033 163 S CA 0.439 58.581 58.200 -0.096 0.000 0.941 163 S CB -0.560 62.585 63.200 -0.092 0.000 0.886 163 S HN 1.047 nan 8.310 nan 0.000 0.521 164 G N 3.403 112.158 108.800 -0.076 0.000 2.138 164 G HA2 0.106 4.051 3.960 -0.026 0.000 0.256 164 G HA3 0.106 4.051 3.960 -0.026 0.000 0.256 164 G C -0.350 174.525 174.900 -0.041 0.000 1.141 164 G CA 0.202 45.261 45.100 -0.069 0.000 0.967 164 G HN 0.295 nan 8.290 nan 0.000 0.435 165 K N 2.137 122.495 120.400 -0.071 0.000 2.168 165 K HA 0.327 4.632 4.320 -0.026 0.000 0.258 165 K C 0.352 176.928 176.600 -0.040 0.000 1.010 165 K CA -0.068 56.222 56.287 0.005 0.000 0.929 165 K CB 1.191 33.675 32.500 -0.026 0.000 0.998 165 K HN 0.450 nan 8.250 nan 0.000 0.479 166 K N 0.324 120.626 120.400 -0.163 0.000 2.350 166 K HA 0.420 4.725 4.320 -0.026 0.000 0.241 166 K C -0.558 175.915 176.600 -0.211 0.000 0.994 166 K CA -0.748 55.342 56.287 -0.328 0.000 0.839 166 K CB 2.168 34.191 32.500 -0.794 0.000 1.244 166 K HN 0.472 nan 8.250 nan 0.000 0.443 167 T N -0.557 113.959 114.554 -0.063 0.000 2.864 167 T HA 0.785 5.120 4.350 -0.026 0.000 0.299 167 T C -1.975 172.788 174.700 0.104 0.000 1.166 167 T CA -0.482 61.628 62.100 0.017 0.000 1.007 167 T CB 1.672 70.515 68.868 -0.042 0.000 1.219 167 T HN 0.720 nan 8.240 nan 0.000 0.506 168 A N 2.252 125.115 122.820 0.072 0.000 2.608 168 A HA 0.816 5.120 4.320 -0.026 0.000 0.292 168 A C -1.499 176.222 177.584 0.230 0.000 1.066 168 A CA -0.932 51.202 52.037 0.161 0.000 0.676 168 A CB 1.499 20.641 19.000 0.237 0.000 1.277 168 A HN 1.004 nan 8.150 nan 0.000 0.413 169 K N -0.342 120.231 120.400 0.289 0.000 2.444 169 K HA 0.912 5.217 4.320 -0.026 0.000 0.252 169 K C -0.933 175.783 176.600 0.195 0.000 0.993 169 K CA -0.593 55.880 56.287 0.310 0.000 0.847 169 K CB 2.337 34.913 32.500 0.128 0.000 1.340 169 K HN 0.784 nan 8.250 nan 0.000 0.446 170 T N 0.007 114.573 114.554 0.021 0.000 2.885 170 T HA 0.234 4.568 4.350 -0.026 0.000 0.322 170 T C -1.222 173.408 174.700 -0.118 0.000 1.387 170 T CA -0.728 61.269 62.100 -0.171 0.000 1.041 170 T CB 1.081 69.603 68.868 -0.576 0.000 1.287 170 T HN 0.832 nan 8.240 nan 0.000 0.491 171 N N 1.362 120.007 118.700 -0.092 0.000 2.273 171 N HA 0.196 4.921 4.740 -0.026 0.000 0.231 171 N C 0.484 175.966 175.510 -0.045 0.000 1.134 171 N CA -0.032 52.979 53.050 -0.065 0.000 0.856 171 N CB 0.307 38.770 38.487 -0.041 0.000 1.068 171 N HN 0.721 nan 8.380 nan 0.000 0.510 172 T N -2.944 111.567 114.554 -0.072 0.000 2.644 172 T HA 0.404 4.738 4.350 -0.026 0.000 0.253 172 T C 0.147 174.842 174.700 -0.009 0.000 0.910 172 T CA -0.555 61.520 62.100 -0.042 0.000 1.066 172 T CB 0.500 69.320 68.868 -0.080 0.000 1.484 172 T HN -0.136 nan 8.240 nan 0.000 0.560 173 N N 0.911 119.584 118.700 -0.044 0.000 2.214 173 N HA 0.255 4.980 4.740 -0.026 0.000 0.214 173 N C -0.594 174.802 175.510 -0.189 0.000 1.132 173 N CA -0.369 52.638 53.050 -0.071 0.000 0.856 173 N CB 0.349 38.824 38.487 -0.020 0.000 1.020 173 N HN 0.794 nan 8.380 nan 0.000 0.509 174 E N -0.758 119.283 120.200 -0.265 0.000 2.367 174 E HA 0.447 4.781 4.350 -0.026 0.000 0.273 174 E C -1.385 174.992 176.600 -0.372 0.000 0.903 174 E CA -0.826 55.435 56.400 -0.232 0.000 0.764 174 E CB 1.273 30.908 29.700 -0.108 0.000 1.252 174 E HN -0.192 nan 8.360 nan 0.000 0.446 175 F N 1.258 121.151 119.950 -0.095 0.000 2.507 175 F HA 0.435 4.947 4.527 -0.025 0.000 0.325 175 F C -0.846 174.871 175.800 -0.138 0.000 1.116 175 F CA -1.115 56.824 58.000 -0.102 0.000 0.930 175 F CB 1.900 40.827 39.000 -0.122 0.000 1.146 175 F HN 0.348 nan 8.300 nan 0.000 0.447 176 L N 6.138 127.399 121.223 0.064 0.000 2.318 176 L HA 0.646 4.970 4.340 -0.026 0.000 0.277 176 L C -0.593 176.255 176.870 -0.038 0.000 1.008 176 L CA -0.714 54.115 54.840 -0.018 0.000 0.846 176 L CB 0.574 42.619 42.059 -0.023 0.000 1.220 176 L HN 0.534 nan 8.230 nan 0.000 0.423 177 I N 0.147 120.645 120.570 -0.120 0.000 2.646 177 I HA 0.576 4.730 4.170 -0.026 0.000 0.299 177 I C -0.812 175.212 176.117 -0.155 0.000 1.036 177 I CA -0.775 60.423 61.300 -0.168 0.000 1.074 177 I CB 2.020 39.770 38.000 -0.415 0.000 1.258 177 I HN 0.345 nan 8.210 nan 0.000 0.430 178 D N 5.151 125.499 120.400 -0.085 0.000 2.350 178 D HA 0.398 5.022 4.640 -0.026 0.000 0.249 178 D C -0.143 176.103 176.300 -0.089 0.000 1.119 178 D CA 0.120 54.089 54.000 -0.052 0.000 0.886 178 D CB 2.466 43.273 40.800 0.012 0.000 1.195 178 D HN 0.538 nan 8.370 nan 0.000 0.437 179 V N -1.031 118.829 119.914 -0.091 0.000 2.962 179 V HA 0.414 4.518 4.120 -0.026 0.000 0.313 179 V C -0.501 175.661 176.094 0.113 0.000 1.099 179 V CA -1.126 61.104 62.300 -0.117 0.000 0.971 179 V CB 2.460 34.056 31.823 -0.378 0.000 1.028 179 V HN 0.228 nan 8.190 nan 0.000 0.430 180 D N 2.353 122.930 120.400 0.294 0.000 2.389 180 D HA 0.199 4.823 4.640 -0.026 0.000 0.247 180 D C 0.017 176.435 176.300 0.197 0.000 1.128 180 D CA 0.095 54.225 54.000 0.216 0.000 0.884 180 D CB 1.568 42.492 40.800 0.208 0.000 1.194 180 D HN 0.775 nan 8.370 nan 0.000 0.441 181 K N 0.339 120.811 120.400 0.120 0.000 2.414 181 K HA 0.203 4.508 4.320 -0.026 0.000 0.272 181 K C 0.999 177.653 176.600 0.091 0.000 0.993 181 K CA 0.419 56.764 56.287 0.097 0.000 0.964 181 K CB 0.310 32.848 32.500 0.064 0.000 0.925 181 K HN 0.578 nan 8.250 nan 0.000 0.487 182 G N 2.032 110.883 108.800 0.085 0.000 2.153 182 G HA2 -0.208 3.737 3.960 -0.026 0.000 0.252 182 G HA3 -0.208 3.737 3.960 -0.026 0.000 0.252 182 G C -0.493 174.446 174.900 0.064 0.000 0.994 182 G CA 0.295 45.434 45.100 0.065 0.000 0.698 182 G HN 0.600 nan 8.290 nan 0.000 0.521 183 E N 0.346 120.608 120.200 0.104 0.000 2.199 183 E HA 0.388 4.723 4.350 -0.026 0.000 0.269 183 E C -0.438 176.222 176.600 0.101 0.000 0.899 183 E CA -0.837 55.592 56.400 0.049 0.000 0.772 183 E CB 1.079 30.782 29.700 0.005 0.000 1.155 183 E HN 0.221 nan 8.360 nan 0.000 0.408 184 N N 2.060 120.749 118.700 -0.018 0.000 2.426 184 N HA 0.280 5.004 4.740 -0.026 0.000 0.275 184 N C -0.905 174.529 175.510 -0.128 0.000 1.019 184 N CA -0.165 52.908 53.050 0.038 0.000 0.941 184 N CB 0.714 39.211 38.487 0.016 0.000 1.123 184 N HN 0.289 nan 8.380 nan 0.000 0.486 185 Y N -0.035 120.173 120.300 -0.152 0.000 2.528 185 Y HA 0.448 4.983 4.550 -0.026 0.000 0.335 185 Y C 0.370 175.762 175.900 -0.847 0.000 1.093 185 Y CA -0.722 57.090 58.100 -0.481 0.000 1.134 185 Y CB 1.345 39.480 38.460 -0.542 0.000 1.253 185 Y HN 0.331 nan 8.280 nan 0.000 0.478 186 c N 2.205 120.114 118.600 -1.151 0.000 2.454 186 c HA 0.756 5.310 4.570 -0.026 0.000 0.336 186 c C -0.937 172.054 174.090 -1.832 0.000 1.189 186 c CA -1.057 54.470 56.329 -1.336 0.000 1.877 186 c CB -0.017 41.711 42.510 -1.304 0.000 2.348 186 c HN 0.609 nan 8.230 nan 0.000 0.508 187 F N 1.116 120.609 119.950 -0.762 0.000 2.588 187 F HA 0.673 5.184 4.527 -0.026 0.000 0.310 187 F C 0.218 175.849 175.800 -0.282 0.000 1.082 187 F CA -0.358 57.347 58.000 -0.491 0.000 0.929 187 F CB 1.767 40.533 39.000 -0.390 0.000 1.254 187 F HN 0.596 nan 8.300 nan 0.000 0.455 188 S N 0.825 116.602 115.700 0.128 0.000 2.537 188 S HA 0.865 5.320 4.470 -0.026 0.000 0.270 188 S C -1.319 173.397 174.600 0.194 0.000 1.142 188 S CA -0.762 57.549 58.200 0.185 0.000 0.870 188 S CB 1.415 64.797 63.200 0.303 0.000 1.112 188 S HN 1.140 nan 8.310 nan 0.000 0.466 189 V N -0.433 119.572 119.914 0.152 0.000 3.046 189 V HA 0.870 4.975 4.120 -0.026 0.000 0.316 189 V C -0.857 175.371 176.094 0.224 0.000 1.104 189 V CA -0.671 61.722 62.300 0.156 0.000 1.006 189 V CB 1.599 33.492 31.823 0.116 0.000 1.058 189 V HN 1.202 nan 8.190 nan 0.000 0.440 190 Q N 1.343 121.305 119.800 0.271 0.000 2.315 190 Q HA 0.755 5.079 4.340 -0.026 0.000 0.273 190 Q C -1.056 175.104 176.000 0.267 0.000 1.053 190 Q CA -0.591 55.362 55.803 0.250 0.000 0.817 190 Q CB 2.347 31.225 28.738 0.233 0.000 1.326 190 Q HN 1.401 nan 8.270 nan 0.000 0.423 191 A N 2.409 125.338 122.820 0.181 0.000 2.304 191 A HA 0.774 5.078 4.320 -0.026 0.000 0.301 191 A C -1.104 176.412 177.584 -0.114 0.000 1.132 191 A CA -0.478 51.529 52.037 -0.050 0.000 0.819 191 A CB 1.603 20.549 19.000 -0.090 0.000 1.094 191 A HN 0.534 nan 8.150 nan 0.000 0.492 192 V N 3.197 122.983 119.914 -0.213 0.000 3.012 192 V HA 0.535 4.639 4.120 -0.026 0.000 0.307 192 V C -1.698 174.241 176.094 -0.259 0.000 1.166 192 V CA -0.752 61.443 62.300 -0.175 0.000 0.974 192 V CB 1.995 33.766 31.823 -0.087 0.000 1.040 192 V HN 0.708 nan 8.190 nan 0.000 0.428 193 I N 7.282 127.700 120.570 -0.253 0.000 2.460 193 I HA 0.363 4.517 4.170 -0.026 0.000 0.277 193 I C -1.782 174.246 176.117 -0.149 0.000 1.057 193 I CA -2.147 58.986 61.300 -0.277 0.000 1.179 193 I CB 0.966 38.736 38.000 -0.385 0.000 1.329 193 I HN 0.449 nan 8.210 nan 0.000 0.478 194 P HA -0.176 nan 4.420 nan 0.000 0.217 194 P C 1.619 178.897 177.300 -0.036 0.000 1.151 194 P CA 1.420 64.486 63.100 -0.057 0.000 0.849 194 P CB 0.252 31.928 31.700 -0.041 0.000 0.787 195 S N -1.940 113.744 115.700 -0.027 0.000 2.515 195 S HA -0.008 4.447 4.470 -0.026 0.000 0.231 195 S C 1.021 175.620 174.600 -0.001 0.000 0.987 195 S CA 0.207 58.408 58.200 0.002 0.000 0.936 195 S CB -0.615 62.608 63.200 0.038 0.000 0.766 195 S HN 0.085 nan 8.310 nan 0.000 0.528 196 R N 0.915 121.398 120.500 -0.027 0.000 2.583 196 R HA 0.368 4.693 4.340 -0.026 0.000 0.268 196 R C 1.341 177.629 176.300 -0.019 0.000 1.101 196 R CA 0.525 56.609 56.100 -0.026 0.000 1.180 196 R CB 0.289 30.555 30.300 -0.057 0.000 1.128 196 R HN 0.459 nan 8.270 nan 0.000 0.568 197 T N -3.338 111.209 114.554 -0.012 0.000 2.969 197 T HA 0.164 4.498 4.350 -0.026 0.000 0.250 197 T C 0.617 175.314 174.700 -0.006 0.000 1.021 197 T CA -0.123 61.974 62.100 -0.006 0.000 1.003 197 T CB 0.251 69.120 68.868 0.001 0.000 1.040 197 T HN 0.393 nan 8.240 nan 0.000 0.492 198 V N -1.443 118.465 119.914 -0.009 0.000 3.049 198 V HA 0.645 4.750 4.120 -0.026 0.000 0.309 198 V C -0.937 175.148 176.094 -0.015 0.000 1.148 198 V CA -1.278 61.019 62.300 -0.004 0.000 0.990 198 V CB 1.546 33.375 31.823 0.010 0.000 1.039 198 V HN 0.183 nan 8.190 nan 0.000 0.430 199 N N 1.286 119.979 118.700 -0.011 0.000 2.735 199 N HA -0.183 4.541 4.740 -0.026 0.000 0.248 199 N C 1.055 176.532 175.510 -0.054 0.000 1.083 199 N CA 1.287 54.324 53.050 -0.022 0.000 0.703 199 N CB -0.839 37.640 38.487 -0.013 0.000 1.005 199 N HN 0.932 nan 8.380 nan 0.000 0.550 200 R N 0.035 120.505 120.500 -0.050 0.000 2.115 200 R HA 0.003 4.328 4.340 -0.026 0.000 0.230 200 R C 0.272 176.519 176.300 -0.088 0.000 1.111 200 R CA 1.072 57.128 56.100 -0.074 0.000 0.976 200 R CB 0.097 30.368 30.300 -0.048 0.000 0.870 200 R HN 0.295 nan 8.270 nan 0.000 0.445 201 K N 0.133 120.501 120.400 -0.053 0.000 2.395 201 K HA 0.247 4.551 4.320 -0.026 0.000 0.247 201 K C -0.423 176.164 176.600 -0.021 0.000 0.973 201 K CA -0.616 55.649 56.287 -0.037 0.000 0.828 201 K CB 2.151 34.654 32.500 0.005 0.000 1.272 201 K HN -0.064 nan 8.250 nan 0.000 0.439 202 S N -0.667 115.032 115.700 -0.002 0.000 2.713 202 S HA 0.385 4.839 4.470 -0.026 0.000 0.277 202 S C 0.283 174.912 174.600 0.048 0.000 1.168 202 S CA -0.702 57.512 58.200 0.022 0.000 0.994 202 S CB 0.802 64.031 63.200 0.048 0.000 1.054 202 S HN 0.628 nan 8.310 nan 0.000 0.555 203 T N -0.622 113.963 114.554 0.053 0.000 2.816 203 T HA 0.352 4.687 4.350 -0.026 0.000 0.282 203 T C -0.475 174.277 174.700 0.087 0.000 0.993 203 T CA -0.785 61.350 62.100 0.058 0.000 0.994 203 T CB -0.098 68.797 68.868 0.045 0.000 1.025 203 T HN 0.610 nan 8.240 nan 0.000 0.529 204 D N 1.605 122.061 120.400 0.092 0.000 2.372 204 D HA 0.247 4.871 4.640 -0.026 0.000 0.243 204 D C 0.766 177.131 176.300 0.109 0.000 1.121 204 D CA -0.026 54.048 54.000 0.124 0.000 0.898 204 D CB 0.999 41.872 40.800 0.123 0.000 1.202 204 D HN 0.730 nan 8.370 nan 0.000 0.428 205 S N 1.237 117.010 115.700 0.123 0.000 2.600 205 S HA 0.365 4.820 4.470 -0.026 0.000 0.265 205 S C -2.519 172.132 174.600 0.087 0.000 1.325 205 S CA -1.127 57.129 58.200 0.093 0.000 1.002 205 S CB 0.742 63.992 63.200 0.082 0.000 0.921 205 S HN 0.092 nan 8.310 nan 0.000 0.554 206 P HA 0.211 nan 4.420 nan 0.000 0.271 206 P C -0.870 176.464 177.300 0.055 0.000 1.216 206 P CA -0.463 62.673 63.100 0.059 0.000 0.776 206 P CB 0.398 32.125 31.700 0.045 0.000 0.881 207 V N 3.993 123.947 119.914 0.066 0.000 2.572 207 V HA 0.062 4.167 4.120 -0.026 0.000 0.291 207 V C 0.689 176.755 176.094 -0.046 0.000 1.039 207 V CA 0.476 62.803 62.300 0.045 0.000 1.055 207 V CB 0.083 31.985 31.823 0.132 0.000 0.969 207 V HN 0.477 nan 8.190 nan 0.000 0.482 208 E N 2.850 122.954 120.200 -0.161 0.000 2.187 208 E HA 0.486 4.820 4.350 -0.026 0.000 0.268 208 E C -1.171 175.156 176.600 -0.455 0.000 0.896 208 E CA -0.284 55.921 56.400 -0.324 0.000 0.766 208 E CB 1.945 31.320 29.700 -0.542 0.000 1.142 208 E HN 0.700 nan 8.360 nan 0.000 0.408 209 c N 2.779 121.179 118.600 -0.334 0.000 2.634 209 c HA 0.487 5.041 4.570 -0.026 0.000 0.313 209 c C 0.492 174.601 174.090 0.031 0.000 1.198 209 c CA -0.828 55.364 56.329 -0.228 0.000 1.605 209 c CB 0.782 43.214 42.510 -0.130 0.000 2.196 209 c HN 0.706 nan 8.230 nan 0.000 0.486 210 M N 2.927 122.627 119.600 0.167 0.000 2.246 210 M HA 0.411 4.875 4.480 -0.026 0.000 0.350 210 M C 0.997 177.417 176.300 0.200 0.000 1.406 210 M CA 1.497 57.017 55.300 0.367 0.000 1.089 210 M CB -0.219 32.584 32.600 0.338 0.000 1.782 210 M HN 1.143 nan 8.290 nan 0.000 0.457 211 G N 0.000 108.919 108.800 0.199 0.000 5.446 211 G HA2 0.000 3.944 3.960 -0.026 0.000 0.244 211 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 211 G CA 0.000 45.169 45.100 0.115 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925