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 1j88_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.034 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.509 32.500 0.015 0.000 1.064 5 P HA 0.272 nan 4.420 nan 0.000 0.281 5 P C -1.432 175.891 177.300 0.039 0.000 1.249 5 P CA -0.467 62.667 63.100 0.057 0.000 0.810 5 P CB 1.417 33.148 31.700 0.053 0.000 1.008 6 K N 1.479 121.911 120.400 0.053 0.000 2.545 6 K HA 0.342 4.676 4.320 0.023 0.000 0.252 6 K C -1.039 175.605 176.600 0.074 0.000 0.948 6 K CA -0.775 55.544 56.287 0.054 0.000 0.827 6 K CB 1.593 34.122 32.500 0.049 0.000 1.128 6 K HN 0.178 nan 8.250 nan 0.000 0.429 7 V N 3.906 123.873 119.914 0.089 0.000 2.479 7 V HA 0.097 4.231 4.120 0.023 0.000 0.281 7 V C 0.309 176.447 176.094 0.074 0.000 1.031 7 V CA -0.130 62.249 62.300 0.132 0.000 1.038 7 V CB 0.640 32.571 31.823 0.180 0.000 0.981 7 V HN 0.884 nan 8.190 nan 0.000 0.478 8 S N 6.297 122.033 115.700 0.060 0.000 2.664 8 S HA 0.861 5.345 4.470 0.023 0.000 0.304 8 S C -0.846 173.728 174.600 -0.044 0.000 1.099 8 S CA -0.930 57.271 58.200 0.002 0.000 1.003 8 S CB 1.865 65.063 63.200 -0.002 0.000 1.092 8 S HN 0.447 nan 8.310 nan 0.000 0.525 9 L N 1.104 122.272 121.223 -0.091 0.000 2.354 9 L HA 0.657 5.011 4.340 0.023 0.000 0.264 9 L C -0.933 175.826 176.870 -0.184 0.000 1.008 9 L CA -0.836 53.921 54.840 -0.139 0.000 0.819 9 L CB 2.040 44.017 42.059 -0.138 0.000 1.339 9 L HN 0.865 nan 8.230 nan 0.000 0.420 10 N N 1.333 119.915 118.700 -0.196 0.000 2.572 10 N HA 0.397 5.151 4.740 0.023 0.000 0.287 10 N C -2.813 172.570 175.510 -0.211 0.000 1.136 10 N CA -0.911 52.003 53.050 -0.227 0.000 0.900 10 N CB 2.290 40.669 38.487 -0.180 0.000 1.484 10 N HN 0.148 nan 8.380 nan 0.000 0.526 11 P HA 0.121 nan 4.420 nan 0.000 0.270 11 P C -2.006 174.980 177.300 -0.522 0.000 1.221 11 P CA -0.813 62.018 63.100 -0.449 0.000 0.788 11 P CB 0.449 31.881 31.700 -0.447 0.000 0.904 12 P HA -0.078 nan 4.420 nan 0.000 0.223 12 P C -0.409 176.672 177.300 -0.366 0.000 1.151 12 P CA 0.610 63.341 63.100 -0.614 0.000 0.787 12 P CB -0.133 31.083 31.700 -0.807 0.000 0.788 13 W N 2.486 123.708 121.300 -0.129 0.000 2.443 13 W HA -0.026 4.648 4.660 0.023 0.000 0.335 13 W C 1.314 177.783 176.519 -0.085 0.000 1.382 13 W CA -0.763 56.509 57.345 -0.122 0.000 1.305 13 W CB -0.356 28.993 29.460 -0.185 0.000 1.283 13 W HN 0.110 nan 8.180 nan 0.000 0.567 14 N N 2.972 121.802 118.700 0.215 0.000 2.238 14 N HA 0.064 4.818 4.740 0.023 0.000 0.222 14 N C -0.394 175.219 175.510 0.171 0.000 1.133 14 N CA -0.219 52.916 53.050 0.141 0.000 0.854 14 N CB 0.286 38.850 38.487 0.130 0.000 1.041 14 N HN 0.507 nan 8.380 nan 0.000 0.510 15 R N 1.255 121.853 120.500 0.164 0.000 2.500 15 R HA 0.516 4.870 4.340 0.023 0.000 0.299 15 R C -0.445 175.910 176.300 0.092 0.000 1.038 15 R CA -0.610 55.618 56.100 0.214 0.000 0.903 15 R CB 1.594 31.957 30.300 0.106 0.000 1.177 15 R HN 0.200 nan 8.270 nan 0.000 0.455 16 I N -1.775 118.905 120.570 0.183 0.000 3.002 16 I HA 0.590 4.774 4.170 0.023 0.000 0.310 16 I C -0.640 175.594 176.117 0.195 0.000 1.087 16 I CA -1.313 60.027 61.300 0.066 0.000 1.017 16 I CB 1.778 39.819 38.000 0.069 0.000 1.226 16 I HN 0.271 nan 8.210 nan 0.000 0.443 17 F N 1.347 121.369 119.950 0.121 0.000 2.380 17 F HA 0.299 4.840 4.527 0.023 0.000 0.325 17 F C 0.953 176.747 175.800 -0.009 0.000 1.136 17 F CA -0.617 57.425 58.000 0.070 0.000 1.171 17 F CB 0.963 39.835 39.000 -0.214 0.000 1.230 17 F HN 0.504 nan 8.300 nan 0.000 0.554 18 K N 1.145 121.717 120.400 0.287 0.000 2.447 18 K HA 0.246 4.580 4.320 0.023 0.000 0.281 18 K C 0.756 177.288 176.600 -0.112 0.000 1.031 18 K CA 1.031 57.371 56.287 0.088 0.000 1.019 18 K CB 0.075 32.650 32.500 0.125 0.000 0.918 18 K HN 0.861 nan 8.250 nan 0.000 0.476 19 G N 2.761 111.503 108.800 -0.097 0.000 2.194 19 G HA2 -0.235 3.740 3.960 0.023 0.000 0.236 19 G HA3 -0.235 3.740 3.960 0.023 0.000 0.236 19 G C -0.132 174.693 174.900 -0.124 0.000 0.987 19 G CA 0.122 45.142 45.100 -0.133 0.000 0.635 19 G HN 0.664 nan 8.290 nan 0.000 0.520 20 E N 0.475 120.621 120.200 -0.090 0.000 2.351 20 E HA 0.495 4.859 4.350 0.023 0.000 0.255 20 E C -0.241 176.320 176.600 -0.064 0.000 1.188 20 E CA -0.566 55.791 56.400 -0.072 0.000 0.940 20 E CB 0.400 30.085 29.700 -0.025 0.000 1.094 20 E HN 0.309 nan 8.360 nan 0.000 0.474 21 N N 0.198 118.858 118.700 -0.068 0.000 2.269 21 N HA 0.479 5.233 4.740 0.023 0.000 0.304 21 N C -1.464 173.991 175.510 -0.092 0.000 1.072 21 N CA -0.509 52.492 53.050 -0.083 0.000 0.802 21 N CB 2.379 40.815 38.487 -0.085 0.000 1.348 21 N HN 0.187 nan 8.380 nan 0.000 0.484 22 V N 0.408 120.250 119.914 -0.120 0.000 3.012 22 V HA 0.590 4.724 4.120 0.023 0.000 0.307 22 V C -1.168 174.813 176.094 -0.188 0.000 1.166 22 V CA -0.334 61.879 62.300 -0.145 0.000 0.974 22 V CB 2.358 34.096 31.823 -0.143 0.000 1.040 22 V HN 0.737 nan 8.190 nan 0.000 0.428 23 T N 7.235 121.675 114.554 -0.189 0.000 2.792 23 T HA 0.568 4.932 4.350 0.023 0.000 0.280 23 T C -0.543 174.021 174.700 -0.226 0.000 0.990 23 T CA -0.297 61.679 62.100 -0.206 0.000 0.960 23 T CB 0.956 69.732 68.868 -0.154 0.000 0.939 23 T HN 0.558 nan 8.240 nan 0.000 0.439 24 L N 3.829 124.864 121.223 -0.314 0.000 2.272 24 L HA 0.367 4.721 4.340 0.023 0.000 0.284 24 L C 0.334 177.129 176.870 -0.126 0.000 1.045 24 L CA -0.795 53.872 54.840 -0.289 0.000 0.842 24 L CB 0.192 41.946 42.059 -0.508 0.000 1.224 24 L HN 0.582 nan 8.230 nan 0.000 0.430 25 T N 0.562 115.127 114.554 0.019 0.000 2.832 25 T HA -0.018 4.346 4.350 0.023 0.000 0.296 25 T C 0.800 175.668 174.700 0.279 0.000 0.968 25 T CA -0.316 61.870 62.100 0.145 0.000 1.107 25 T CB 1.415 70.328 68.868 0.074 0.000 0.916 25 T HN 0.697 nan 8.240 nan 0.000 0.517 26 c N 5.460 124.283 118.600 0.372 0.000 2.507 26 c HA 0.159 4.743 4.570 0.023 0.000 0.301 26 c C 0.662 174.845 174.090 0.156 0.000 1.351 26 c CA -0.262 56.202 56.329 0.225 0.000 1.650 26 c CB -2.619 39.866 42.510 -0.042 0.000 1.676 26 c HN 0.949 nan 8.230 nan 0.000 0.594 27 N N -2.067 116.729 118.700 0.160 0.000 4.104 27 N HA 0.134 4.888 4.740 0.023 0.000 0.214 27 N C 0.567 176.164 175.510 0.144 0.000 1.270 27 N CA 0.147 53.284 53.050 0.146 0.000 0.894 27 N CB 0.263 38.849 38.487 0.164 0.000 1.495 27 N HN 0.196 nan 8.380 nan 0.000 0.506 28 G N 1.564 110.448 108.800 0.141 0.000 3.869 28 G HA2 -0.382 3.592 3.960 0.023 0.000 0.260 28 G HA3 -0.382 3.592 3.960 0.023 0.000 0.260 28 G C 0.067 175.008 174.900 0.068 0.000 0.870 28 G CA 1.368 46.546 45.100 0.129 0.000 0.731 28 G HN 0.864 nan 8.290 nan 0.000 1.403 29 N N 0.992 119.717 118.700 0.041 0.000 2.492 29 N HA 0.184 4.939 4.740 0.023 0.000 0.289 29 N C 0.761 176.209 175.510 -0.104 0.000 1.133 29 N CA -0.593 52.388 53.050 -0.115 0.000 0.961 29 N CB 1.107 39.408 38.487 -0.310 0.000 1.186 29 N HN 0.445 nan 8.380 nan 0.000 0.493 30 N N 0.798 119.446 118.700 -0.087 0.000 2.515 30 N HA -0.066 4.688 4.740 0.023 0.000 0.191 30 N C 0.556 176.038 175.510 -0.047 0.000 1.182 30 N CA 0.072 53.094 53.050 -0.046 0.000 0.879 30 N CB -0.069 38.392 38.487 -0.045 0.000 0.984 30 N HN 0.432 nan 8.380 nan 0.000 0.453 31 F N 0.326 120.082 119.950 -0.324 0.000 2.743 31 F HA 0.269 4.810 4.527 0.024 0.000 0.297 31 F C -0.313 175.384 175.800 -0.172 0.000 1.131 31 F CA -0.062 57.746 58.000 -0.321 0.000 1.426 31 F CB 0.105 38.809 39.000 -0.492 0.000 1.116 31 F HN -0.198 nan 8.300 nan 0.000 0.583 32 F N 1.366 121.308 119.950 -0.014 0.000 2.422 32 F HA 0.476 5.016 4.527 0.023 0.000 0.333 32 F C 0.058 175.814 175.800 -0.072 0.000 1.095 32 F CA -1.559 56.397 58.000 -0.074 0.000 1.038 32 F CB 0.738 39.751 39.000 0.020 0.000 1.156 32 F HN -0.110 nan 8.300 nan 0.000 0.483 33 E N 0.854 121.122 120.200 0.113 0.000 2.359 33 E HA 0.868 5.232 4.350 0.023 0.000 0.266 33 E C -1.411 175.210 176.600 0.036 0.000 0.920 33 E CA -1.035 55.394 56.400 0.049 0.000 0.788 33 E CB 3.148 32.843 29.700 -0.009 0.000 1.279 33 E HN 0.314 nan 8.360 nan 0.000 0.438 34 V N 0.445 120.385 119.914 0.043 0.000 3.278 34 V HA 0.364 4.498 4.120 0.023 0.000 0.288 34 V C -1.050 175.074 176.094 0.051 0.000 1.514 34 V CA -0.859 61.459 62.300 0.030 0.000 1.051 34 V CB 2.235 34.080 31.823 0.037 0.000 1.163 34 V HN 0.908 nan 8.190 nan 0.000 0.458 35 S N 0.116 115.838 115.700 0.037 0.000 2.677 35 S HA 0.780 5.264 4.470 0.023 0.000 0.304 35 S C -0.001 174.629 174.600 0.050 0.000 1.108 35 S CA 0.017 58.241 58.200 0.040 0.000 0.944 35 S CB 1.711 64.921 63.200 0.018 0.000 1.127 35 S HN 2.586 nan 8.310 nan 0.000 0.511 36 S N -1.156 114.563 115.700 0.032 0.000 3.766 36 S HA -0.115 4.369 4.470 0.023 0.000 0.416 36 S C -0.157 174.448 174.600 0.008 0.000 0.902 36 S CA 0.434 58.645 58.200 0.019 0.000 1.283 36 S CB -2.720 60.495 63.200 0.025 0.000 0.891 36 S HN 1.134 nan 8.310 nan 0.000 0.556 37 T N 2.430 116.937 114.554 -0.078 0.000 2.918 37 T HA 0.627 4.991 4.350 0.023 0.000 0.286 37 T C -0.123 174.334 174.700 -0.406 0.000 1.026 37 T CA -0.895 61.022 62.100 -0.304 0.000 1.031 37 T CB 1.446 70.100 68.868 -0.357 0.000 1.046 37 T HN 0.542 nan 8.240 nan 0.000 0.479 38 K N 1.364 121.418 120.400 -0.577 0.000 2.292 38 K HA 0.444 4.778 4.320 0.023 0.000 0.257 38 K C -1.417 174.744 176.600 -0.731 0.000 0.940 38 K CA -0.606 55.361 56.287 -0.533 0.000 0.811 38 K CB 1.898 34.225 32.500 -0.288 0.000 1.120 38 K HN 0.535 nan 8.250 nan 0.000 0.428 39 W N 2.765 123.824 121.300 -0.402 0.000 2.587 39 W HA 0.399 5.071 4.660 0.021 0.000 0.324 39 W C -0.820 175.459 176.519 -0.400 0.000 1.040 39 W CA -0.683 56.532 57.345 -0.217 0.000 1.222 39 W CB 1.045 30.464 29.460 -0.068 0.000 1.381 39 W HN 0.400 nan 8.180 nan 0.000 0.483 40 F N 2.663 122.789 119.950 0.294 0.000 2.434 40 F HA 0.159 4.684 4.527 -0.003 0.000 0.367 40 F C 0.098 175.956 175.800 0.097 0.000 1.093 40 F CA -1.029 57.058 58.000 0.146 0.000 1.085 40 F CB 0.499 39.534 39.000 0.059 0.000 1.322 40 F HN 0.271 nan 8.300 nan 0.000 0.452 41 H N 3.693 122.770 119.070 0.013 0.000 2.846 41 H HA 0.281 4.851 4.556 0.023 0.000 0.278 41 H C 0.315 175.533 175.328 -0.182 0.000 1.117 41 H CA -0.538 55.311 56.048 -0.332 0.000 1.406 41 H CB 0.111 29.651 29.762 -0.372 0.000 1.445 41 H HN 0.621 nan 8.280 nan 0.000 0.469 42 N N 3.410 121.905 118.700 -0.340 0.000 2.782 42 N HA -0.193 4.561 4.740 0.023 0.000 0.251 42 N C 1.091 176.546 175.510 -0.092 0.000 1.101 42 N CA 1.619 54.511 53.050 -0.263 0.000 0.764 42 N CB -1.275 36.956 38.487 -0.426 0.000 1.122 42 N HN 0.976 nan 8.380 nan 0.000 0.561 43 G N -2.574 106.233 108.800 0.011 0.000 2.358 43 G HA2 -0.302 3.672 3.960 0.023 0.000 0.224 43 G HA3 -0.302 3.672 3.960 0.023 0.000 0.224 43 G C 0.113 175.128 174.900 0.192 0.000 1.073 43 G CA 0.185 45.330 45.100 0.076 0.000 0.635 43 G HN 0.611 nan 8.290 nan 0.000 0.509 44 S N 1.774 117.537 115.700 0.105 0.000 2.510 44 S HA 0.504 4.988 4.470 0.023 0.000 0.279 44 S C 0.347 175.022 174.600 0.125 0.000 1.284 44 S CA -0.262 58.001 58.200 0.104 0.000 1.059 44 S CB 1.709 64.926 63.200 0.029 0.000 0.901 44 S HN 0.962 nan 8.310 nan 0.000 0.491 45 L N 3.579 124.850 121.223 0.081 0.000 2.485 45 L HA 0.223 4.577 4.340 0.023 0.000 0.275 45 L C 0.570 177.384 176.870 -0.094 0.000 1.207 45 L CA 0.735 55.476 54.840 -0.164 0.000 0.855 45 L CB 0.707 42.661 42.059 -0.174 0.000 1.114 45 L HN 0.645 nan 8.230 nan 0.000 0.485 46 S N 2.303 117.933 115.700 -0.117 0.000 2.713 46 S HA 0.338 4.822 4.470 0.023 0.000 0.283 46 S C 0.746 175.341 174.600 -0.008 0.000 1.161 46 S CA -0.344 57.857 58.200 0.001 0.000 0.999 46 S CB 0.827 64.084 63.200 0.095 0.000 1.039 46 S HN 0.796 nan 8.310 nan 0.000 0.548 47 E N 0.169 120.377 120.200 0.014 0.000 2.478 47 E HA 0.078 4.443 4.350 0.023 0.000 0.194 47 E C -0.082 176.537 176.600 0.031 0.000 1.045 47 E CA 0.017 56.422 56.400 0.010 0.000 0.868 47 E CB 0.262 29.964 29.700 0.004 0.000 0.885 47 E HN 0.557 nan 8.360 nan 0.000 0.505 48 E N 0.708 120.950 120.200 0.071 0.000 2.349 48 E HA 0.048 4.412 4.350 0.023 0.000 0.265 48 E C 0.685 177.399 176.600 0.191 0.000 1.064 48 E CA 0.270 56.736 56.400 0.110 0.000 0.886 48 E CB 0.996 30.739 29.700 0.071 0.000 1.036 48 E HN 0.025 nan 8.360 nan 0.000 0.413 49 T N 0.288 114.930 114.554 0.148 0.000 2.966 49 T HA 0.175 4.539 4.350 0.023 0.000 0.254 49 T C 0.659 175.443 174.700 0.140 0.000 0.961 49 T CA -0.354 61.810 62.100 0.106 0.000 0.915 49 T CB -0.276 68.616 68.868 0.041 0.000 1.186 49 T HN 0.367 nan 8.240 nan 0.000 0.505 50 N N 2.859 121.652 118.700 0.156 0.000 2.345 50 N HA -0.015 4.739 4.740 0.023 0.000 0.243 50 N C 1.512 177.186 175.510 0.273 0.000 1.246 50 N CA 0.943 54.082 53.050 0.149 0.000 0.863 50 N CB 1.434 39.981 38.487 0.100 0.000 1.096 50 N HN 0.441 nan 8.380 nan 0.000 0.446 51 S N 0.493 116.322 115.700 0.215 0.000 2.474 51 S HA -0.001 4.483 4.470 0.023 0.000 0.235 51 S C 0.389 175.252 174.600 0.439 0.000 0.997 51 S CA 0.173 58.543 58.200 0.283 0.000 0.949 51 S CB 0.028 63.345 63.200 0.194 0.000 0.766 51 S HN 0.379 nan 8.310 nan 0.000 0.517 52 S N 2.346 118.199 115.700 0.255 0.000 2.448 52 S HA 0.559 5.043 4.470 0.023 0.000 0.320 52 S C -0.880 173.690 174.600 -0.049 0.000 1.071 52 S CA -0.737 57.527 58.200 0.107 0.000 1.113 52 S CB 1.226 64.444 63.200 0.031 0.000 0.972 52 S HN 0.476 nan 8.310 nan 0.000 0.465 53 L N 5.293 126.314 121.223 -0.336 0.000 2.259 53 L HA 0.502 4.856 4.340 0.023 0.000 0.288 53 L C -0.269 176.338 176.870 -0.438 0.000 1.051 53 L CA -0.264 54.230 54.840 -0.577 0.000 0.824 53 L CB -0.153 41.074 42.059 -1.387 0.000 1.206 53 L HN 0.390 nan 8.230 nan 0.000 0.429 54 N N 5.435 123.969 118.700 -0.275 0.000 2.424 54 N HA 0.460 5.214 4.740 0.023 0.000 0.257 54 N C -0.779 174.594 175.510 -0.227 0.000 1.250 54 N CA -0.078 52.839 53.050 -0.223 0.000 0.946 54 N CB 1.606 40.004 38.487 -0.148 0.000 1.175 54 N HN 0.591 nan 8.380 nan 0.000 0.477 55 I N 1.381 121.834 120.570 -0.195 0.000 2.548 55 I HA 0.216 4.400 4.170 0.023 0.000 0.287 55 I C -0.176 175.867 176.117 -0.124 0.000 1.103 55 I CA -0.633 60.567 61.300 -0.168 0.000 1.049 55 I CB 1.841 39.723 38.000 -0.197 0.000 1.232 55 I HN 0.067 nan 8.210 nan 0.000 0.429 56 V N 4.074 123.928 119.914 -0.100 0.000 3.438 56 V HA 0.305 4.439 4.120 0.023 0.000 0.298 56 V C 0.709 176.757 176.094 -0.077 0.000 1.148 56 V CA -1.078 61.171 62.300 -0.084 0.000 0.994 56 V CB 0.992 32.771 31.823 -0.074 0.000 1.236 56 V HN 0.702 nan 8.190 nan 0.000 0.455 57 N N 2.012 120.667 118.700 -0.075 0.000 3.096 57 N HA -0.165 4.589 4.740 0.023 0.000 0.305 57 N C 0.353 175.818 175.510 -0.076 0.000 1.112 57 N CA 0.857 53.859 53.050 -0.079 0.000 0.852 57 N CB -0.644 37.797 38.487 -0.076 0.000 0.946 57 N HN 0.890 nan 8.380 nan 0.000 0.628 58 A N 2.083 124.864 122.820 -0.065 0.000 2.591 58 A HA -0.047 4.287 4.320 0.023 0.000 0.244 58 A C 0.756 178.304 177.584 -0.061 0.000 1.031 58 A CA 0.572 52.586 52.037 -0.039 0.000 0.767 58 A CB 0.305 19.305 19.000 -0.000 0.000 0.942 58 A HN 0.465 nan 8.150 nan 0.000 0.514 59 K N 1.821 122.195 120.400 -0.044 0.000 2.166 59 K HA 0.460 4.794 4.320 0.023 0.000 0.245 59 K C 0.252 176.877 176.600 0.042 0.000 0.967 59 K CA -0.629 55.598 56.287 -0.100 0.000 0.863 59 K CB 1.137 33.604 32.500 -0.055 0.000 1.107 59 K HN 0.637 nan 8.250 nan 0.000 0.436 60 F N 1.308 121.283 119.950 0.042 0.000 2.154 60 F HA -0.248 4.292 4.527 0.022 0.000 0.301 60 F C 1.659 177.489 175.800 0.050 0.000 1.087 60 F CA 0.819 58.839 58.000 0.034 0.000 1.274 60 F CB 0.056 39.068 39.000 0.020 0.000 1.009 60 F HN 0.614 nan 8.300 nan 0.000 0.485 61 E N 0.223 120.567 120.200 0.240 0.000 2.265 61 E HA -0.177 4.187 4.350 0.023 0.000 0.196 61 E C 1.408 178.158 176.600 0.250 0.000 0.996 61 E CA 1.091 57.608 56.400 0.194 0.000 0.832 61 E CB -0.483 29.301 29.700 0.140 0.000 0.756 61 E HN 0.375 nan 8.360 nan 0.000 0.491 62 D N 0.136 120.655 120.400 0.198 0.000 2.312 62 D HA -0.007 4.648 4.640 0.023 0.000 0.211 62 D C 0.178 176.655 176.300 0.295 0.000 0.964 62 D CA 0.392 54.495 54.000 0.172 0.000 0.877 62 D CB -0.090 40.758 40.800 0.080 0.000 0.924 62 D HN -0.019 nan 8.370 nan 0.000 0.515 63 S N -0.001 115.860 115.700 0.268 0.000 2.558 63 S HA 0.435 4.919 4.470 0.023 0.000 0.288 63 S C 0.761 175.562 174.600 0.336 0.000 1.318 63 S CA 0.293 58.646 58.200 0.255 0.000 1.056 63 S CB 1.292 64.571 63.200 0.133 0.000 0.853 63 S HN 0.448 nan 8.310 nan 0.000 0.505 64 G N 1.388 110.409 108.800 0.368 0.000 2.333 64 G HA2 0.288 4.263 3.960 0.023 0.000 0.288 64 G HA3 0.288 4.263 3.960 0.023 0.000 0.288 64 G C -1.834 173.254 174.900 0.312 0.000 1.286 64 G CA -0.873 44.391 45.100 0.274 0.000 0.865 64 G HN 0.619 nan 8.290 nan 0.000 0.506 65 E N -0.238 120.025 120.200 0.105 0.000 2.156 65 E HA 0.627 4.991 4.350 0.023 0.000 0.279 65 E C -1.359 175.219 176.600 -0.037 0.000 0.965 65 E CA -0.592 55.787 56.400 -0.035 0.000 0.789 65 E CB 0.939 30.619 29.700 -0.033 0.000 1.098 65 E HN 0.386 nan 8.360 nan 0.000 0.397 66 Y N 2.730 123.030 120.300 -0.000 0.000 2.524 66 Y HA 0.452 5.018 4.550 0.027 0.000 0.344 66 Y C -0.183 175.798 175.900 0.134 0.000 1.012 66 Y CA -0.723 57.461 58.100 0.139 0.000 1.068 66 Y CB 1.995 40.530 38.460 0.125 0.000 1.249 66 Y HN 0.446 nan 8.280 nan 0.000 0.468 67 K N 0.139 120.819 120.400 0.467 0.000 2.597 67 K HA 0.796 5.130 4.320 0.023 0.000 0.282 67 K C -1.670 175.142 176.600 0.353 0.000 0.975 67 K CA -0.879 55.602 56.287 0.323 0.000 0.867 67 K CB 1.313 33.895 32.500 0.136 0.000 1.465 67 K HN 0.757 nan 8.250 nan 0.000 0.417 68 c N -0.826 117.786 118.600 0.020 0.000 2.848 68 c HA 0.834 5.418 4.570 0.023 0.000 0.317 68 c C -0.882 173.047 174.090 -0.269 0.000 1.260 68 c CA -0.465 55.617 56.329 -0.412 0.000 1.656 68 c CB 1.495 43.258 42.510 -1.244 0.000 2.174 68 c HN 1.053 nan 8.230 nan 0.000 0.479 69 Q N 0.255 119.838 119.800 -0.361 0.000 2.482 69 Q HA 0.495 4.849 4.340 0.023 0.000 0.286 69 Q C -1.479 174.270 176.000 -0.419 0.000 1.007 69 Q CA -0.444 55.209 55.803 -0.251 0.000 0.801 69 Q CB 1.898 30.631 28.738 -0.008 0.000 1.455 69 Q HN 0.973 nan 8.270 nan 0.000 0.398 70 H N 0.667 119.693 119.070 -0.074 0.000 2.915 70 H HA 0.158 4.729 4.556 0.025 0.000 0.298 70 H C 0.158 175.461 175.328 -0.043 0.000 1.516 70 H CA -0.466 55.538 56.048 -0.073 0.000 1.480 70 H CB 1.291 31.012 29.762 -0.069 0.000 1.847 70 H HN 0.674 nan 8.280 nan 0.000 0.806 71 Q N 0.571 120.449 119.800 0.130 0.000 2.002 71 Q HA -0.162 4.192 4.340 0.023 0.000 0.204 71 Q C 0.698 176.721 176.000 0.039 0.000 0.988 71 Q CA 1.728 57.562 55.803 0.053 0.000 0.843 71 Q CB 0.141 28.896 28.738 0.029 0.000 0.908 71 Q HN 0.547 nan 8.270 nan 0.000 0.420 72 Q N 0.061 119.883 119.800 0.037 0.000 2.773 72 Q HA 0.467 4.821 4.340 0.023 0.000 0.373 72 Q C -1.758 174.257 176.000 0.024 0.000 0.940 72 Q CA -0.427 55.388 55.803 0.019 0.000 1.015 72 Q CB 0.601 29.340 28.738 0.002 0.000 1.349 72 Q HN 0.066 nan 8.270 nan 0.000 0.413 73 V N 0.605 120.542 119.914 0.038 0.000 3.120 73 V HA 0.401 4.535 4.120 0.023 0.000 0.303 73 V C -0.614 175.487 176.094 0.013 0.000 1.238 73 V CA -1.292 61.029 62.300 0.035 0.000 1.008 73 V CB 2.343 34.216 31.823 0.083 0.000 1.064 73 V HN 0.460 nan 8.190 nan 0.000 0.434 74 N N 2.234 120.933 118.700 -0.001 0.000 2.514 74 N HA 0.242 4.996 4.740 0.023 0.000 0.277 74 N C -0.028 175.461 175.510 -0.035 0.000 1.126 74 N CA -0.396 52.640 53.050 -0.023 0.000 0.978 74 N CB 0.976 39.449 38.487 -0.023 0.000 1.106 74 N HN 0.893 nan 8.380 nan 0.000 0.461 75 E N -0.045 120.113 120.200 -0.070 0.000 2.492 75 E HA 0.014 4.378 4.350 0.023 0.000 0.266 75 E C 0.007 176.571 176.600 -0.060 0.000 1.047 75 E CA -0.134 56.212 56.400 -0.089 0.000 0.968 75 E CB 0.169 29.759 29.700 -0.184 0.000 0.960 75 E HN 0.554 nan 8.360 nan 0.000 0.452 76 S N 1.935 117.608 115.700 -0.045 0.000 2.600 76 S HA 0.057 4.541 4.470 0.023 0.000 0.265 76 S C 0.222 174.816 174.600 -0.010 0.000 1.325 76 S CA -0.957 57.234 58.200 -0.015 0.000 1.002 76 S CB 0.864 64.065 63.200 0.002 0.000 0.921 76 S HN 0.491 nan 8.310 nan 0.000 0.554 77 E N 2.080 122.282 120.200 0.003 0.000 2.415 77 E HA 0.219 4.583 4.350 0.023 0.000 0.263 77 E C -2.165 174.431 176.600 -0.006 0.000 0.995 77 E CA -1.559 54.843 56.400 0.004 0.000 0.915 77 E CB -0.232 29.481 29.700 0.022 0.000 0.951 77 E HN 0.457 nan 8.360 nan 0.000 0.449 78 P HA 0.029 nan 4.420 nan 0.000 0.270 78 P C -0.670 176.511 177.300 -0.199 0.000 1.223 78 P CA -0.056 62.960 63.100 -0.141 0.000 0.785 78 P CB 0.606 32.154 31.700 -0.253 0.000 0.923 79 V N 2.762 122.539 119.914 -0.228 0.000 2.577 79 V HA 0.289 4.423 4.120 0.023 0.000 0.303 79 V C -0.973 175.020 176.094 -0.167 0.000 1.042 79 V CA -0.518 61.698 62.300 -0.139 0.000 0.872 79 V CB 1.276 33.106 31.823 0.011 0.000 0.998 79 V HN 0.359 nan 8.190 nan 0.000 0.423 80 Y N 4.897 125.294 120.300 0.162 0.000 2.326 80 Y HA 0.653 5.217 4.550 0.023 0.000 0.337 80 Y C -0.092 175.910 175.900 0.169 0.000 1.023 80 Y CA -0.622 57.584 58.100 0.177 0.000 1.143 80 Y CB 1.542 40.078 38.460 0.126 0.000 1.183 80 Y HN 0.521 nan 8.280 nan 0.000 0.485 81 L N 3.837 125.267 121.223 0.344 0.000 2.322 81 L HA 0.529 4.883 4.340 0.023 0.000 0.281 81 L C -0.725 176.284 176.870 0.232 0.000 1.014 81 L CA -0.589 54.396 54.840 0.242 0.000 0.815 81 L CB 1.546 43.711 42.059 0.177 0.000 1.247 81 L HN 0.683 nan 8.230 nan 0.000 0.421 82 E N 3.406 123.724 120.200 0.196 0.000 2.210 82 E HA 0.546 4.910 4.350 0.023 0.000 0.266 82 E C -1.647 174.998 176.600 0.075 0.000 0.883 82 E CA -0.779 55.672 56.400 0.085 0.000 0.761 82 E CB 1.987 31.715 29.700 0.048 0.000 1.156 82 E HN 0.510 nan 8.360 nan 0.000 0.412 83 V N 5.042 124.935 119.914 -0.035 0.000 2.472 83 V HA 0.457 4.591 4.120 0.023 0.000 0.290 83 V C -0.651 175.423 176.094 -0.032 0.000 1.037 83 V CA -0.327 62.050 62.300 0.129 0.000 0.908 83 V CB 0.704 32.691 31.823 0.274 0.000 0.985 83 V HN 0.536 nan 8.190 nan 0.000 0.454 84 F N 1.610 121.748 119.950 0.313 0.000 2.598 84 F HA 0.679 5.220 4.527 0.025 0.000 0.327 84 F C 0.344 176.556 175.800 0.687 0.000 1.057 84 F CA -0.765 57.464 58.000 0.381 0.000 0.957 84 F CB 2.183 41.335 39.000 0.254 0.000 1.278 84 F HN 0.348 nan 8.300 nan 0.000 0.484 85 S N 1.492 117.656 115.700 0.775 0.000 2.756 85 S HA 0.573 5.057 4.470 0.023 0.000 0.303 85 S C -1.696 173.097 174.600 0.323 0.000 1.135 85 S CA -0.262 58.305 58.200 0.611 0.000 1.066 85 S CB 0.329 63.781 63.200 0.420 0.000 1.008 85 S HN 0.730 nan 8.310 nan 0.000 0.482 86 D N 2.408 122.958 120.400 0.249 0.000 2.807 86 D HA 0.119 4.773 4.640 0.023 0.000 0.279 86 D C 0.173 176.479 176.300 0.009 0.000 1.247 86 D CA -0.451 53.611 54.000 0.102 0.000 0.749 86 D CB 0.535 41.554 40.800 0.364 0.000 1.264 86 D HN 0.496 nan 8.370 nan 0.000 0.421 87 W N 0.688 121.970 121.300 -0.030 0.000 2.378 87 W HA 0.101 4.775 4.660 0.024 0.000 0.313 87 W C 0.721 177.300 176.519 0.101 0.000 1.197 87 W CA 0.733 57.987 57.345 -0.153 0.000 1.304 87 W CB 0.158 29.281 29.460 -0.562 0.000 1.148 87 W HN 0.176 nan 8.180 nan 0.000 0.494 88 L N 0.457 121.932 121.223 0.420 0.000 2.362 88 L HA 0.448 4.802 4.340 0.023 0.000 0.271 88 L C -0.964 176.060 176.870 0.257 0.000 1.002 88 L CA -1.042 54.004 54.840 0.344 0.000 0.818 88 L CB 2.082 44.269 42.059 0.214 0.000 1.298 88 L HN -0.334 nan 8.230 nan 0.000 0.420 89 L N 3.520 124.780 121.223 0.061 0.000 2.409 89 L HA 0.518 4.872 4.340 0.023 0.000 0.272 89 L C -1.191 175.534 176.870 -0.243 0.000 0.980 89 L CA -0.498 54.170 54.840 -0.286 0.000 0.826 89 L CB 1.832 43.369 42.059 -0.870 0.000 1.268 89 L HN 0.439 nan 8.230 nan 0.000 0.407 90 L N 4.874 125.971 121.223 -0.210 0.000 2.278 90 L HA 0.465 4.819 4.340 0.023 0.000 0.287 90 L C -0.383 176.339 176.870 -0.247 0.000 1.072 90 L CA 0.501 55.261 54.840 -0.133 0.000 0.819 90 L CB 0.636 42.699 42.059 0.006 0.000 1.176 90 L HN 0.715 nan 8.230 nan 0.000 0.435 91 Q N 4.147 123.732 119.800 -0.359 0.000 2.245 91 Q HA 0.802 5.156 4.340 0.023 0.000 0.256 91 Q C -0.888 174.903 176.000 -0.349 0.000 0.942 91 Q CA -0.791 54.727 55.803 -0.474 0.000 0.896 91 Q CB 1.941 30.086 28.738 -0.989 0.000 1.272 91 Q HN 0.834 nan 8.270 nan 0.000 0.442 92 A N 0.863 123.641 122.820 -0.069 0.000 2.386 92 A HA 0.454 4.788 4.320 0.023 0.000 0.311 92 A C 0.716 178.518 177.584 0.363 0.000 1.068 92 A CA -0.506 51.586 52.037 0.092 0.000 0.743 92 A CB 1.304 20.319 19.000 0.025 0.000 1.258 92 A HN 0.856 nan 8.150 nan 0.000 0.429 93 S N 1.473 117.439 115.700 0.442 0.000 2.351 93 S HA 0.197 4.681 4.470 0.023 0.000 0.220 93 S C 0.943 175.648 174.600 0.175 0.000 1.035 93 S CA 1.292 59.685 58.200 0.323 0.000 1.031 93 S CB -0.349 63.038 63.200 0.312 0.000 0.928 93 S HN 2.141 nan 8.310 nan 0.000 0.433 94 A N 0.165 123.069 122.820 0.141 0.000 2.475 94 A HA 0.670 5.004 4.320 0.023 0.000 0.301 94 A C 0.285 177.917 177.584 0.080 0.000 1.059 94 A CA -0.696 51.400 52.037 0.098 0.000 0.710 94 A CB 1.219 20.267 19.000 0.079 0.000 1.288 94 A HN 0.272 nan 8.150 nan 0.000 0.408 95 E N 0.165 120.414 120.200 0.081 0.000 2.318 95 E HA 0.120 4.484 4.350 0.023 0.000 0.193 95 E C -0.371 176.266 176.600 0.062 0.000 0.998 95 E CA 0.750 57.191 56.400 0.069 0.000 0.859 95 E CB 0.409 30.159 29.700 0.084 0.000 0.812 95 E HN 0.406 nan 8.360 nan 0.000 0.492 96 V N 1.738 121.690 119.914 0.064 0.000 2.531 96 V HA 0.320 4.454 4.120 0.023 0.000 0.301 96 V C -0.405 175.719 176.094 0.050 0.000 1.034 96 V CA -0.863 61.471 62.300 0.057 0.000 0.865 96 V CB 2.021 33.880 31.823 0.060 0.000 0.995 96 V HN -0.180 nan 8.190 nan 0.000 0.424 97 V N 4.543 124.482 119.914 0.041 0.000 2.709 97 V HA 0.505 4.639 4.120 0.023 0.000 0.308 97 V C -0.185 175.927 176.094 0.030 0.000 1.062 97 V CA -0.761 61.560 62.300 0.034 0.000 0.901 97 V CB 2.230 34.067 31.823 0.024 0.000 1.003 97 V HN 0.758 nan 8.190 nan 0.000 0.425 98 M N 2.478 122.095 119.600 0.028 0.000 2.188 98 M HA 0.282 4.776 4.480 0.023 0.000 0.354 98 M C 0.453 176.765 176.300 0.019 0.000 1.342 98 M CA 0.126 55.441 55.300 0.025 0.000 1.117 98 M CB 0.089 32.704 32.600 0.024 0.000 1.670 98 M HN 0.822 nan 8.290 nan 0.000 0.466 99 E N 1.316 121.526 120.200 0.018 0.000 2.966 99 E HA 0.018 4.382 4.350 0.023 0.000 0.254 99 E C 1.030 177.636 176.600 0.011 0.000 0.923 99 E CA 1.295 57.704 56.400 0.014 0.000 0.960 99 E CB 0.235 29.944 29.700 0.014 0.000 0.901 99 E HN 0.946 nan 8.360 nan 0.000 0.525 100 G N 3.323 112.127 108.800 0.005 0.000 2.238 100 G HA2 -0.202 3.772 3.960 0.023 0.000 0.217 100 G HA3 -0.202 3.772 3.960 0.023 0.000 0.217 100 G C 0.175 175.076 174.900 0.002 0.000 0.996 100 G CA -0.090 45.012 45.100 0.003 0.000 0.632 100 G HN 0.504 nan 8.290 nan 0.000 0.503 101 Q N 1.192 120.995 119.800 0.005 0.000 2.237 101 Q HA 0.519 4.873 4.340 0.023 0.000 0.219 101 Q C -2.227 173.768 176.000 -0.008 0.000 0.999 101 Q CA -1.552 54.257 55.803 0.010 0.000 0.959 101 Q CB 0.986 29.738 28.738 0.024 0.000 1.173 101 Q HN 0.385 nan 8.270 nan 0.000 0.527 102 P HA 0.308 nan 4.420 nan 0.000 0.281 102 P C -1.056 176.207 177.300 -0.063 0.000 1.249 102 P CA -0.507 62.560 63.100 -0.054 0.000 0.810 102 P CB 0.969 32.714 31.700 0.075 0.000 1.008 103 L N 2.846 123.908 121.223 -0.269 0.000 2.470 103 L HA 0.565 4.919 4.340 0.023 0.000 0.268 103 L C -1.780 174.869 176.870 -0.369 0.000 0.964 103 L CA -0.570 54.166 54.840 -0.173 0.000 0.839 103 L CB 1.085 43.054 42.059 -0.149 0.000 1.276 103 L HN 0.120 nan 8.230 nan 0.000 0.403 104 F N 5.556 125.501 119.950 -0.008 0.000 2.493 104 F HA 0.642 5.183 4.527 0.023 0.000 0.329 104 F C -0.442 175.342 175.800 -0.026 0.000 1.126 104 F CA -0.567 57.440 58.000 0.011 0.000 0.937 104 F CB 1.648 40.730 39.000 0.137 0.000 1.146 104 F HN 0.210 nan 8.300 nan 0.000 0.442 105 L N 3.834 125.032 121.223 -0.040 0.000 2.334 105 L HA 0.699 5.053 4.340 0.023 0.000 0.276 105 L C -0.356 176.390 176.870 -0.207 0.000 1.014 105 L CA -0.930 53.800 54.840 -0.183 0.000 0.815 105 L CB 2.370 44.232 42.059 -0.327 0.000 1.268 105 L HN 0.597 nan 8.230 nan 0.000 0.428 106 R N 1.662 122.001 120.500 -0.269 0.000 2.538 106 R HA 0.370 4.724 4.340 0.023 0.000 0.292 106 R C -1.603 174.644 176.300 -0.088 0.000 1.008 106 R CA -0.493 55.465 56.100 -0.237 0.000 0.896 106 R CB 1.971 31.894 30.300 -0.629 0.000 1.187 106 R HN 0.742 nan 8.270 nan 0.000 0.440 107 c N 4.794 123.462 118.600 0.112 0.000 2.256 107 c HA 0.356 4.940 4.570 0.023 0.000 0.333 107 c C -0.341 173.748 174.090 -0.001 0.000 1.183 107 c CA -0.226 56.115 56.329 0.020 0.000 1.692 107 c CB -1.019 41.407 42.510 -0.139 0.000 2.274 107 c HN 0.800 nan 8.230 nan 0.000 0.509 108 H N 3.026 122.004 119.070 -0.152 0.000 2.488 108 H HA 0.564 5.134 4.556 0.024 0.000 0.322 108 H C 0.433 175.815 175.328 0.091 0.000 1.078 108 H CA 0.636 56.616 56.048 -0.114 0.000 1.260 108 H CB 1.231 30.828 29.762 -0.275 0.000 1.425 108 H HN 0.810 nan 8.280 nan 0.000 0.471 109 G N 4.193 112.826 108.800 -0.278 0.000 2.400 109 G HA2 0.103 4.077 3.960 0.023 0.000 0.301 109 G HA3 0.103 4.077 3.960 0.023 0.000 0.301 109 G C -0.612 174.161 174.900 -0.212 0.000 1.154 109 G CA -0.854 44.185 45.100 -0.100 0.000 0.852 109 G HN 0.677 nan 8.290 nan 0.000 0.511 110 W N 2.222 123.312 121.300 -0.350 0.000 2.187 110 W HA 0.062 4.736 4.660 0.023 0.000 0.348 110 W C 0.908 176.882 176.519 -0.909 0.000 1.282 110 W CA 0.113 56.915 57.345 -0.905 0.000 1.271 110 W CB 0.167 29.063 29.460 -0.939 0.000 1.170 110 W HN 0.768 nan 8.180 nan 0.000 0.583 111 R N 2.811 122.279 120.500 -1.720 0.000 3.891 111 R HA -0.366 3.988 4.340 0.023 0.000 0.297 111 R C 0.830 176.665 176.300 -0.774 0.000 1.226 111 R CA 1.286 56.623 56.100 -1.272 0.000 0.848 111 R CB -1.633 27.802 30.300 -1.441 0.000 1.224 111 R HN 0.679 nan 8.270 nan 0.000 0.530 112 N N -1.608 116.749 118.700 -0.571 0.000 2.782 112 N HA -0.185 4.569 4.740 0.023 0.000 0.251 112 N C -0.034 175.381 175.510 -0.159 0.000 1.101 112 N CA 1.413 54.288 53.050 -0.291 0.000 0.764 112 N CB -0.725 37.684 38.487 -0.129 0.000 1.122 112 N HN 0.347 nan 8.380 nan 0.000 0.561 113 W N 0.866 122.034 121.300 -0.220 0.000 1.645 113 W HA 0.213 4.888 4.660 0.025 0.000 0.351 113 W C 1.080 177.430 176.519 -0.283 0.000 1.568 113 W CA 0.347 57.539 57.345 -0.255 0.000 1.739 113 W CB -0.277 28.951 29.460 -0.386 0.000 1.441 113 W HN 0.028 nan 8.180 nan 0.000 0.759 114 D N -0.197 120.154 120.400 -0.082 0.000 2.185 114 D HA 0.392 5.046 4.640 0.023 0.000 0.247 114 D C -0.827 175.214 176.300 -0.432 0.000 1.027 114 D CA -0.309 53.521 54.000 -0.283 0.000 0.861 114 D CB 2.325 42.938 40.800 -0.312 0.000 1.202 114 D HN -0.197 nan 8.370 nan 0.000 0.453 115 V N 2.373 121.974 119.914 -0.520 0.000 2.680 115 V HA 0.465 4.599 4.120 0.023 0.000 0.309 115 V C -0.869 174.824 176.094 -0.667 0.000 1.052 115 V CA -0.725 61.320 62.300 -0.426 0.000 0.908 115 V CB 1.413 33.120 31.823 -0.194 0.000 1.001 115 V HN 0.458 nan 8.190 nan 0.000 0.431 116 Y N 0.490 120.690 120.300 -0.167 0.000 2.633 116 Y HA 0.511 5.075 4.550 0.024 0.000 0.339 116 Y C 0.577 176.347 175.900 -0.216 0.000 1.045 116 Y CA -1.408 56.495 58.100 -0.328 0.000 1.098 116 Y CB 1.425 39.563 38.460 -0.537 0.000 1.296 116 Y HN 0.533 nan 8.280 nan 0.000 0.494 117 K N 0.540 120.887 120.400 -0.088 0.000 3.451 117 K HA -0.148 4.186 4.320 0.023 0.000 0.273 117 K C -1.257 175.427 176.600 0.139 0.000 0.944 117 K CA 0.058 56.420 56.287 0.125 0.000 0.734 117 K CB -1.140 31.504 32.500 0.241 0.000 1.437 117 K HN 0.310 nan 8.250 nan 0.000 0.454 118 V N 2.096 122.021 119.914 0.018 0.000 2.546 118 V HA 0.396 4.530 4.120 0.023 0.000 0.284 118 V C 0.539 176.709 176.094 0.128 0.000 1.050 118 V CA -0.162 62.159 62.300 0.034 0.000 0.981 118 V CB 1.244 33.035 31.823 -0.053 0.000 0.990 118 V HN 0.221 nan 8.190 nan 0.000 0.474 119 I N 5.129 125.767 120.570 0.113 0.000 2.512 119 I HA 0.387 4.571 4.170 0.023 0.000 0.287 119 I C -1.256 174.905 176.117 0.074 0.000 1.069 119 I CA -0.585 60.813 61.300 0.164 0.000 1.056 119 I CB 1.852 39.991 38.000 0.232 0.000 1.229 119 I HN 0.450 nan 8.210 nan 0.000 0.429 120 Y N 5.030 125.428 120.300 0.163 0.000 2.308 120 Y HA 0.452 5.016 4.550 0.023 0.000 0.329 120 Y C -0.602 175.295 175.900 -0.005 0.000 1.111 120 Y CA -0.089 58.114 58.100 0.171 0.000 1.179 120 Y CB 1.030 39.601 38.460 0.185 0.000 1.201 120 Y HN 0.322 nan 8.280 nan 0.000 0.483 121 Y N 1.854 122.090 120.300 -0.107 0.000 2.393 121 Y HA 0.432 4.996 4.550 0.023 0.000 0.341 121 Y C -0.221 175.439 175.900 -0.400 0.000 0.988 121 Y CA -1.549 56.321 58.100 -0.383 0.000 1.078 121 Y CB 1.902 39.765 38.460 -0.995 0.000 1.203 121 Y HN 0.357 nan 8.280 nan 0.000 0.453 122 K N 2.890 123.138 120.400 -0.255 0.000 2.502 122 K HA 0.257 4.591 4.320 0.023 0.000 0.254 122 K C -1.115 175.334 176.600 -0.252 0.000 0.947 122 K CA -0.376 55.614 56.287 -0.495 0.000 0.834 122 K CB 0.715 32.789 32.500 -0.710 0.000 1.112 122 K HN 0.776 nan 8.250 nan 0.000 0.427 123 D N 3.524 123.821 120.400 -0.172 0.000 2.723 123 D HA -0.181 4.473 4.640 0.023 0.000 0.236 123 D C 0.674 176.983 176.300 0.015 0.000 1.138 123 D CA 1.757 55.727 54.000 -0.050 0.000 0.676 123 D CB -1.049 39.712 40.800 -0.065 0.000 1.069 123 D HN 1.121 nan 8.370 nan 0.000 0.430 124 G N -0.800 108.043 108.800 0.071 0.000 2.212 124 G HA2 -0.342 3.632 3.960 0.023 0.000 0.266 124 G HA3 -0.342 3.632 3.960 0.023 0.000 0.266 124 G C 0.136 175.139 174.900 0.172 0.000 0.978 124 G CA 0.676 45.872 45.100 0.160 0.000 0.632 124 G HN 0.438 nan 8.290 nan 0.000 0.537 125 E N 0.697 120.932 120.200 0.059 0.000 2.266 125 E HA 0.611 4.975 4.350 0.023 0.000 0.277 125 E C 0.727 177.239 176.600 -0.146 0.000 1.018 125 E CA 0.157 56.551 56.400 -0.009 0.000 0.840 125 E CB 1.553 31.222 29.700 -0.051 0.000 1.082 125 E HN 0.656 nan 8.360 nan 0.000 0.395 126 A N 2.389 125.048 122.820 -0.268 0.000 2.425 126 A HA 0.174 4.508 4.320 0.023 0.000 0.242 126 A C 0.456 177.860 177.584 -0.300 0.000 1.077 126 A CA 0.030 51.725 52.037 -0.569 0.000 0.781 126 A CB 0.328 19.088 19.000 -0.400 0.000 1.020 126 A HN 0.549 nan 8.150 nan 0.000 0.494 127 L N -0.389 120.688 121.223 -0.243 0.000 2.658 127 L HA 0.408 4.762 4.340 0.023 0.000 0.201 127 L C 0.004 176.886 176.870 0.021 0.000 1.050 127 L CA 1.151 55.951 54.840 -0.066 0.000 0.893 127 L CB 0.154 42.215 42.059 0.003 0.000 1.503 127 L HN 0.621 nan 8.230 nan 0.000 0.485 128 K N -0.805 119.665 120.400 0.117 0.000 2.512 128 K HA 0.437 4.771 4.320 0.023 0.000 0.263 128 K C -1.968 174.769 176.600 0.228 0.000 0.966 128 K CA -0.454 55.940 56.287 0.178 0.000 0.851 128 K CB 2.534 35.267 32.500 0.388 0.000 1.395 128 K HN -0.068 nan 8.250 nan 0.000 0.440 129 Y N 0.223 120.449 120.300 -0.122 0.000 2.470 129 Y HA 0.589 5.153 4.550 0.023 0.000 0.341 129 Y C -2.140 173.596 175.900 -0.274 0.000 1.021 129 Y CA -0.689 57.375 58.100 -0.061 0.000 1.025 129 Y CB 1.405 39.819 38.460 -0.077 0.000 1.266 129 Y HN 0.656 nan 8.280 nan 0.000 0.448 130 W N 5.205 126.035 121.300 -0.784 0.000 3.107 130 W HA 0.389 5.064 4.660 0.024 0.000 0.331 130 W C -0.458 175.699 176.519 -0.604 0.000 1.204 130 W CA -0.775 56.233 57.345 -0.562 0.000 1.184 130 W CB 0.675 30.051 29.460 -0.140 0.000 1.421 130 W HN 0.627 nan 8.180 nan 0.000 0.544 131 Y N 1.088 121.318 120.300 -0.117 0.000 2.228 131 Y HA 0.079 4.644 4.550 0.024 0.000 0.267 131 Y C 0.970 176.982 175.900 0.185 0.000 1.072 131 Y CA 1.633 59.755 58.100 0.037 0.000 1.068 131 Y CB -0.125 38.408 38.460 0.121 0.000 1.015 131 Y HN 0.208 nan 8.280 nan 0.000 0.474 132 E N 2.938 123.313 120.200 0.291 0.000 2.265 132 E HA -0.015 4.349 4.350 0.023 0.000 0.272 132 E C -0.100 176.524 176.600 0.041 0.000 1.067 132 E CA -0.231 56.245 56.400 0.126 0.000 0.900 132 E CB -0.034 29.802 29.700 0.226 0.000 1.017 132 E HN 0.456 nan 8.360 nan 0.000 0.431 133 N N 3.508 122.150 118.700 -0.097 0.000 2.305 133 N HA -0.160 4.594 4.740 0.023 0.000 0.232 133 N C -0.655 174.790 175.510 -0.107 0.000 1.274 133 N CA 0.564 53.567 53.050 -0.078 0.000 0.870 133 N CB 0.656 39.069 38.487 -0.123 0.000 1.105 133 N HN 0.532 nan 8.380 nan 0.000 0.436 134 H N -0.461 118.397 119.070 -0.353 0.000 2.996 134 H HA 0.350 4.920 4.556 0.024 0.000 0.368 134 H C -1.346 173.821 175.328 -0.268 0.000 1.185 134 H CA -0.880 54.862 56.048 -0.510 0.000 1.160 134 H CB 0.801 29.787 29.762 -1.293 0.000 1.820 134 H HN 0.676 nan 8.280 nan 0.000 0.547 135 N N 4.301 122.569 118.700 -0.720 0.000 2.422 135 N HA 0.172 4.926 4.740 0.023 0.000 0.264 135 N C -0.208 175.004 175.510 -0.496 0.000 1.063 135 N CA -0.627 52.183 53.050 -0.399 0.000 0.959 135 N CB 0.826 39.172 38.487 -0.236 0.000 1.087 135 N HN 0.629 nan 8.380 nan 0.000 0.483 136 I N 0.966 121.283 120.570 -0.421 0.000 2.618 136 I HA 0.106 4.290 4.170 0.023 0.000 0.284 136 I C 0.083 176.062 176.117 -0.229 0.000 1.146 136 I CA 0.297 61.413 61.300 -0.306 0.000 1.425 136 I CB 0.422 38.131 38.000 -0.484 0.000 1.383 136 I HN 0.619 nan 8.210 nan 0.000 0.562 137 S N 7.512 123.119 115.700 -0.155 0.000 2.568 137 S HA 0.737 5.221 4.470 0.023 0.000 0.293 137 S C -0.864 173.541 174.600 -0.325 0.000 1.089 137 S CA -0.730 57.279 58.200 -0.318 0.000 0.945 137 S CB 1.504 64.584 63.200 -0.200 0.000 1.077 137 S HN 0.581 nan 8.310 nan 0.000 0.485 138 I N 3.012 123.269 120.570 -0.521 0.000 2.548 138 I HA 0.257 4.441 4.170 0.023 0.000 0.287 138 I C 1.137 177.043 176.117 -0.351 0.000 1.103 138 I CA -0.676 60.430 61.300 -0.323 0.000 1.049 138 I CB 2.554 40.414 38.000 -0.234 0.000 1.232 138 I HN 0.946 nan 8.210 nan 0.000 0.429 139 T N 1.491 115.928 114.554 -0.195 0.000 2.739 139 T HA -0.005 4.359 4.350 0.023 0.000 0.246 139 T C 0.871 175.524 174.700 -0.079 0.000 1.058 139 T CA 0.606 62.633 62.100 -0.122 0.000 1.184 139 T CB -0.103 68.733 68.868 -0.053 0.000 0.887 139 T HN 0.476 nan 8.240 nan 0.000 0.408 140 N N 2.335 121.004 118.700 -0.052 0.000 2.426 140 N HA 0.454 5.208 4.740 0.023 0.000 0.257 140 N C -1.082 174.407 175.510 -0.035 0.000 1.002 140 N CA -0.321 52.711 53.050 -0.031 0.000 0.942 140 N CB 1.300 39.778 38.487 -0.016 0.000 1.112 140 N HN 0.622 nan 8.380 nan 0.000 0.499 141 A N 3.399 126.200 122.820 -0.032 0.000 2.320 141 A HA 0.458 4.792 4.320 0.023 0.000 0.287 141 A C 0.476 178.056 177.584 -0.005 0.000 1.181 141 A CA -0.345 51.677 52.037 -0.026 0.000 0.831 141 A CB 0.180 19.163 19.000 -0.028 0.000 1.102 141 A HN 0.673 nan 8.150 nan 0.000 0.513 142 T N 1.136 115.691 114.554 0.001 0.000 2.788 142 T HA 0.233 4.597 4.350 0.023 0.000 0.280 142 T C 1.297 176.009 174.700 0.019 0.000 0.984 142 T CA -0.016 62.090 62.100 0.010 0.000 0.972 142 T CB 1.438 70.313 68.868 0.012 0.000 1.039 142 T HN 0.701 nan 8.240 nan 0.000 0.530 143 V N 0.174 120.101 119.914 0.021 0.000 3.608 143 V HA 0.066 4.200 4.120 0.023 0.000 0.269 143 V C 1.651 177.764 176.094 0.033 0.000 1.245 143 V CA 1.160 63.476 62.300 0.027 0.000 1.138 143 V CB -0.592 31.245 31.823 0.023 0.000 0.841 143 V HN 0.785 nan 8.190 nan 0.000 0.451 144 E N -0.216 120.001 120.200 0.030 0.000 2.358 144 E HA -0.084 4.280 4.350 0.023 0.000 0.195 144 E C 1.558 178.186 176.600 0.046 0.000 1.010 144 E CA 0.866 57.283 56.400 0.030 0.000 0.856 144 E CB -0.006 29.706 29.700 0.020 0.000 0.795 144 E HN 0.582 nan 8.360 nan 0.000 0.504 145 D N 0.459 120.897 120.400 0.063 0.000 2.371 145 D HA -0.007 4.647 4.640 0.023 0.000 0.221 145 D C 0.080 176.488 176.300 0.180 0.000 0.986 145 D CA 0.413 54.483 54.000 0.116 0.000 0.899 145 D CB 0.120 40.975 40.800 0.091 0.000 0.902 145 D HN 0.004 nan 8.370 nan 0.000 0.530 146 S N -0.109 115.664 115.700 0.122 0.000 2.562 146 S HA 0.472 4.956 4.470 0.023 0.000 0.281 146 S C 0.695 175.381 174.600 0.144 0.000 1.333 146 S CA -0.045 58.240 58.200 0.141 0.000 1.052 146 S CB 1.624 64.876 63.200 0.086 0.000 0.884 146 S HN 0.405 nan 8.310 nan 0.000 0.506 147 G N 0.683 109.601 108.800 0.196 0.000 2.324 147 G HA2 0.395 4.369 3.960 0.023 0.000 0.293 147 G HA3 0.395 4.369 3.960 0.023 0.000 0.293 147 G C -0.899 174.096 174.900 0.157 0.000 1.297 147 G CA -0.333 44.816 45.100 0.082 0.000 0.853 147 G HN 0.792 nan 8.290 nan 0.000 0.535 148 T N -0.798 113.781 114.554 0.041 0.000 2.756 148 T HA 0.713 5.077 4.350 0.023 0.000 0.290 148 T C -0.892 173.859 174.700 0.084 0.000 0.985 148 T CA -0.435 61.754 62.100 0.148 0.000 0.955 148 T CB 0.440 69.384 68.868 0.127 0.000 0.930 148 T HN 0.465 nan 8.240 nan 0.000 0.451 149 Y N 3.260 123.628 120.300 0.114 0.000 2.488 149 Y HA 0.706 5.270 4.550 0.024 0.000 0.325 149 Y C -0.124 175.908 175.900 0.219 0.000 1.204 149 Y CA -0.851 57.318 58.100 0.116 0.000 1.229 149 Y CB 1.318 39.841 38.460 0.104 0.000 1.274 149 Y HN 0.870 nan 8.280 nan 0.000 0.493 150 Y N -1.432 119.062 120.300 0.324 0.000 2.638 150 Y HA 0.570 5.134 4.550 0.023 0.000 0.334 150 Y C -1.505 174.539 175.900 0.240 0.000 1.182 150 Y CA -2.330 55.889 58.100 0.198 0.000 1.102 150 Y CB 0.155 38.662 38.460 0.079 0.000 1.343 150 Y HN 0.838 nan 8.280 nan 0.000 0.463 151 c N 0.640 119.480 118.600 0.401 0.000 2.779 151 c HA 1.029 5.613 4.570 0.023 0.000 0.314 151 c C -0.123 174.114 174.090 0.244 0.000 1.231 151 c CA -0.122 56.337 56.329 0.217 0.000 1.652 151 c CB 1.294 43.714 42.510 -0.151 0.000 2.198 151 c HN 1.326 nan 8.230 nan 0.000 0.483 152 T N -0.658 114.025 114.554 0.214 0.000 2.907 152 T HA 0.920 5.284 4.350 0.023 0.000 0.292 152 T C -0.196 174.585 174.700 0.135 0.000 1.043 152 T CA 0.152 62.366 62.100 0.191 0.000 1.003 152 T CB 1.589 70.602 68.868 0.242 0.000 1.084 152 T HN 2.190 nan 8.240 nan 0.000 0.483 153 G N 0.634 109.513 108.800 0.132 0.000 2.601 153 G HA2 0.548 4.522 3.960 0.023 0.000 0.291 153 G HA3 0.548 4.522 3.960 0.023 0.000 0.291 153 G C -1.968 173.017 174.900 0.141 0.000 1.456 153 G CA -1.042 44.123 45.100 0.108 0.000 0.804 153 G HN 0.832 nan 8.290 nan 0.000 0.499 154 K N 0.429 120.902 120.400 0.121 0.000 2.235 154 K HA 0.674 5.008 4.320 0.023 0.000 0.266 154 K C -1.035 175.668 176.600 0.173 0.000 0.980 154 K CA -0.552 55.816 56.287 0.135 0.000 0.849 154 K CB 1.852 34.412 32.500 0.100 0.000 1.098 154 K HN 0.255 nan 8.250 nan 0.000 0.445 155 V N 5.689 125.769 119.914 0.276 0.000 2.495 155 V HA 0.317 4.451 4.120 0.023 0.000 0.298 155 V C 0.029 176.235 176.094 0.187 0.000 1.031 155 V CA -0.532 61.834 62.300 0.110 0.000 0.871 155 V CB 0.568 32.444 31.823 0.087 0.000 0.988 155 V HN 1.182 nan 8.190 nan 0.000 0.432 156 W N 1.702 123.051 121.300 0.081 0.000 1.958 156 W HA -0.333 4.341 4.660 0.023 0.000 0.295 156 W C 1.415 177.956 176.519 0.038 0.000 1.869 156 W CA 1.395 58.740 57.345 0.000 0.000 2.138 156 W CB -0.819 28.614 29.460 -0.044 0.000 0.945 156 W HN 0.501 nan 8.180 nan 0.000 0.448 157 Q N -0.791 119.210 119.800 0.335 0.000 2.028 157 Q HA 0.422 4.776 4.340 0.023 0.000 0.207 157 Q C -0.429 175.604 176.000 0.055 0.000 0.776 157 Q CA 0.332 56.226 55.803 0.151 0.000 1.015 157 Q CB 0.780 29.578 28.738 0.100 0.000 1.215 157 Q HN 0.271 nan 8.270 nan 0.000 0.445 158 L N 0.655 121.900 121.223 0.036 0.000 2.323 158 L HA 0.531 4.885 4.340 0.023 0.000 0.265 158 L C -0.314 176.273 176.870 -0.472 0.000 1.012 158 L CA -0.836 53.845 54.840 -0.264 0.000 0.820 158 L CB 1.868 43.662 42.059 -0.442 0.000 1.334 158 L HN -0.098 nan 8.230 nan 0.000 0.427 159 D N 0.908 120.969 120.400 -0.565 0.000 2.210 159 D HA 0.457 5.111 4.640 0.023 0.000 0.249 159 D C -1.227 174.631 176.300 -0.738 0.000 1.062 159 D CA 0.200 53.945 54.000 -0.424 0.000 0.891 159 D CB 1.653 42.328 40.800 -0.209 0.000 1.186 159 D HN 0.205 nan 8.370 nan 0.000 0.432 160 Y N -0.202 120.044 120.300 -0.090 0.000 2.524 160 Y HA 0.274 4.838 4.550 0.024 0.000 0.347 160 Y C 0.179 176.069 175.900 -0.017 0.000 1.005 160 Y CA -1.029 57.013 58.100 -0.097 0.000 1.025 160 Y CB 2.104 40.508 38.460 -0.094 0.000 1.275 160 Y HN 0.234 nan 8.280 nan 0.000 0.460 161 E N 1.369 121.653 120.200 0.140 0.000 2.212 161 E HA 0.619 4.983 4.350 0.023 0.000 0.268 161 E C -0.974 175.677 176.600 0.085 0.000 0.902 161 E CA -0.746 55.687 56.400 0.054 0.000 0.779 161 E CB 1.360 31.001 29.700 -0.098 0.000 1.172 161 E HN 0.660 nan 8.360 nan 0.000 0.409 162 S N 3.084 118.833 115.700 0.082 0.000 2.693 162 S HA 0.342 4.826 4.470 0.023 0.000 0.276 162 S C 0.055 174.669 174.600 0.024 0.000 1.192 162 S CA -0.991 57.262 58.200 0.088 0.000 0.994 162 S CB 1.200 64.465 63.200 0.109 0.000 1.012 162 S HN 0.523 nan 8.310 nan 0.000 0.550 163 E N 2.492 122.709 120.200 0.027 0.000 2.392 163 E HA 0.258 4.622 4.350 0.023 0.000 0.264 163 E C -2.030 174.602 176.600 0.052 0.000 1.024 163 E CA -1.629 54.785 56.400 0.023 0.000 0.903 163 E CB 0.207 29.926 29.700 0.032 0.000 0.963 163 E HN 0.516 nan 8.360 nan 0.000 0.432 164 P HA 0.158 nan 4.420 nan 0.000 0.274 164 P C -0.677 176.710 177.300 0.145 0.000 1.237 164 P CA -0.469 62.727 63.100 0.160 0.000 0.793 164 P CB 0.793 32.570 31.700 0.129 0.000 0.977 165 L N 2.317 123.654 121.223 0.190 0.000 2.476 165 L HA 0.472 4.826 4.340 0.023 0.000 0.269 165 L C -0.857 176.126 176.870 0.189 0.000 0.965 165 L CA -0.656 54.276 54.840 0.152 0.000 0.845 165 L CB 1.274 43.399 42.059 0.109 0.000 1.259 165 L HN 0.186 nan 8.230 nan 0.000 0.403 166 N N 4.968 123.757 118.700 0.148 0.000 2.530 166 N HA 0.574 5.328 4.740 0.023 0.000 0.277 166 N C -1.017 174.579 175.510 0.143 0.000 1.168 166 N CA 0.008 53.150 53.050 0.153 0.000 0.979 166 N CB 1.607 40.160 38.487 0.110 0.000 1.141 166 N HN 0.604 nan 8.380 nan 0.000 0.459 167 I N 0.897 121.567 120.570 0.167 0.000 2.607 167 I HA 0.190 4.374 4.170 0.023 0.000 0.290 167 I C -0.613 175.573 176.117 0.116 0.000 1.129 167 I CA -0.437 60.937 61.300 0.123 0.000 1.042 167 I CB 2.252 40.309 38.000 0.096 0.000 1.242 167 I HN 0.217 nan 8.210 nan 0.000 0.421 168 T N 5.187 119.789 114.554 0.081 0.000 2.841 168 T HA 0.502 4.866 4.350 0.023 0.000 0.283 168 T C -0.581 174.153 174.700 0.056 0.000 1.000 168 T CA -0.507 61.635 62.100 0.070 0.000 0.977 168 T CB 2.359 71.264 68.868 0.060 0.000 0.979 168 T HN 0.157 nan 8.240 nan 0.000 0.446 169 V N 5.159 125.104 119.914 0.053 0.000 2.326 169 V HA 0.433 4.567 4.120 0.023 0.000 0.281 169 V C 0.336 176.451 176.094 0.036 0.000 1.015 169 V CA -0.842 61.482 62.300 0.040 0.000 0.823 169 V CB 0.506 32.352 31.823 0.038 0.000 1.009 169 V HN 0.796 nan 8.190 nan 0.000 0.436 170 I N 3.203 123.793 120.570 0.033 0.000 3.110 170 I HA 0.697 4.881 4.170 0.023 0.000 0.314 170 I C 0.043 176.174 176.117 0.025 0.000 1.020 170 I CA -0.621 60.697 61.300 0.030 0.000 1.169 170 I CB 1.302 39.321 38.000 0.030 0.000 1.437 170 I HN 0.628 nan 8.210 nan 0.000 0.595 171 K N 0.000 120.413 120.400 0.022 0.000 2.780 171 K HA 0.000 4.334 4.320 0.023 0.000 0.191 171 K CA 0.000 56.298 56.287 0.019 0.000 0.838 171 K CB 0.000 32.510 32.500 0.017 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543