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 2brj_1_C DATA FIRST_RESID 15 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.574 176.600 -0.043 0.000 0.988 15 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 15 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 16 V N 3.985 123.884 119.914 -0.024 0.000 2.407 16 V HA 0.356 4.476 4.120 0.000 0.000 0.278 16 V C -0.677 175.409 176.094 -0.014 0.000 1.037 16 V CA -0.288 62.002 62.300 -0.017 0.000 0.900 16 V CB 1.292 33.141 31.823 0.043 0.000 0.983 16 V HN 0.221 nan 8.190 nan 0.000 0.459 17 Q N 3.668 123.444 119.800 -0.040 0.000 2.348 17 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 17 Q C -0.623 175.338 176.000 -0.065 0.000 0.998 17 Q CA -0.401 55.371 55.803 -0.051 0.000 0.831 17 Q CB 2.183 30.873 28.738 -0.079 0.000 1.251 17 Q HN 0.684 nan 8.270 nan 0.000 0.456 18 E N 2.132 122.292 120.200 -0.068 0.000 2.316 18 E HA 0.242 4.592 4.350 0.000 0.000 0.275 18 E C -0.990 175.538 176.600 -0.121 0.000 1.029 18 E CA -0.257 56.054 56.400 -0.148 0.000 0.871 18 E CB 0.862 30.479 29.700 -0.139 0.000 1.022 18 E HN 0.206 nan 8.360 nan 0.000 0.418 19 L N 2.207 123.347 121.223 -0.137 0.000 2.406 19 L HA 0.336 4.676 4.340 0.000 0.000 0.272 19 L C -1.136 175.709 176.870 -0.042 0.000 0.980 19 L CA -0.187 54.610 54.840 -0.072 0.000 0.831 19 L CB 2.025 44.015 42.059 -0.116 0.000 1.253 19 L HN 0.297 nan 8.230 nan 0.000 0.406 20 S N 3.561 119.237 115.700 -0.040 0.000 2.537 20 S HA 0.937 5.407 4.470 0.000 0.000 0.301 20 S C -0.811 173.790 174.600 0.001 0.000 1.092 20 S CA -0.448 57.656 58.200 -0.160 0.000 1.048 20 S CB 1.864 64.955 63.200 -0.182 0.000 1.053 20 S HN 0.711 nan 8.310 nan 0.000 0.501 21 V N 0.244 120.112 119.914 -0.078 0.000 3.114 21 V HA 0.665 4.785 4.120 0.000 0.000 0.308 21 V C -2.074 174.098 176.094 0.130 0.000 1.168 21 V CA -1.019 61.382 62.300 0.167 0.000 1.015 21 V CB 1.164 33.155 31.823 0.281 0.000 1.050 21 V HN 0.791 nan 8.190 nan 0.000 0.433 22 Y N 0.780 121.319 120.300 0.398 0.000 2.341 22 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 22 Y C 0.380 176.534 175.900 0.422 0.000 1.014 22 Y CA -0.185 58.178 58.100 0.438 0.000 1.111 22 Y CB 1.817 40.505 38.460 0.379 0.000 1.194 22 Y HN 0.868 nan 8.280 nan 0.000 0.462 23 E N 4.942 125.484 120.200 0.570 0.000 2.133 23 E HA 0.540 4.890 4.350 0.000 0.000 0.274 23 E C -1.457 175.367 176.600 0.373 0.000 0.930 23 E CA -0.359 56.311 56.400 0.450 0.000 0.770 23 E CB 0.741 30.757 29.700 0.526 0.000 1.104 23 E HN 0.635 nan 8.360 nan 0.000 0.403 24 I N 3.887 124.651 120.570 0.323 0.000 2.466 24 I HA 0.207 4.377 4.170 0.000 0.000 0.289 24 I C -0.387 175.836 176.117 0.178 0.000 1.026 24 I CA -1.093 60.360 61.300 0.256 0.000 1.078 24 I CB 1.831 40.008 38.000 0.296 0.000 1.249 24 I HN 0.429 nan 8.210 nan 0.000 0.429 25 N N 5.426 124.195 118.700 0.115 0.000 2.415 25 N HA 0.125 4.865 4.740 0.000 0.000 0.246 25 N C 0.238 175.781 175.510 0.054 0.000 1.078 25 N CA 0.118 53.209 53.050 0.068 0.000 0.942 25 N CB 0.681 39.184 38.487 0.027 0.000 1.140 25 N HN 0.550 nan 8.380 nan 0.000 0.501 26 E N 3.631 123.866 120.200 0.059 0.000 2.437 26 E HA 0.132 4.482 4.350 0.000 0.000 0.189 26 E C 0.316 176.919 176.600 0.006 0.000 1.054 26 E CA -0.066 56.359 56.400 0.042 0.000 0.874 26 E CB 0.080 29.822 29.700 0.070 0.000 1.011 26 E HN 0.614 nan 8.360 nan 0.000 0.474 27 L N 0.736 121.954 121.223 -0.008 0.000 4.759 27 L HA -0.247 4.093 4.340 0.000 0.000 0.419 27 L C 0.202 177.025 176.870 -0.079 0.000 1.093 27 L CA 0.897 55.716 54.840 -0.036 0.000 1.037 27 L CB -1.503 40.538 42.059 -0.029 0.000 2.095 27 L HN 0.291 nan 8.230 nan 0.000 0.739 28 D N -0.830 119.521 120.400 -0.080 0.000 2.501 28 D HA 0.146 4.786 4.640 0.000 0.000 0.224 28 D C 1.117 177.312 176.300 -0.174 0.000 1.202 28 D CA -0.313 53.609 54.000 -0.130 0.000 0.829 28 D CB 0.266 41.028 40.800 -0.063 0.000 1.023 28 D HN 0.398 nan 8.370 nan 0.000 0.499 29 R N -0.349 120.062 120.500 -0.147 0.000 2.629 29 R HA 0.195 4.535 4.340 0.000 0.000 0.408 29 R C -0.417 175.892 176.300 0.015 0.000 1.057 29 R CA -0.496 55.569 56.100 -0.059 0.000 1.119 29 R CB -0.273 30.030 30.300 0.004 0.000 1.403 29 R HN 0.109 nan 8.270 nan 0.000 0.576 30 H N -1.264 117.807 119.070 0.002 0.000 2.958 30 H HA -0.174 4.383 4.556 0.000 0.000 0.274 30 H C -0.353 174.979 175.328 0.006 0.000 1.184 30 H CA 1.093 57.142 56.048 0.001 0.000 1.143 30 H CB -1.278 28.481 29.762 -0.006 0.000 1.297 30 H HN 0.102 nan 8.280 nan 0.000 0.356 31 S N 0.801 116.539 115.700 0.063 0.000 2.513 31 S HA 0.529 5.000 4.470 0.000 0.000 0.299 31 S C -2.360 172.260 174.600 0.034 0.000 1.087 31 S CA -1.429 56.808 58.200 0.062 0.000 1.012 31 S CB 1.475 64.716 63.200 0.067 0.000 1.044 31 S HN 0.165 nan 8.310 nan 0.000 0.485 32 P HA 0.383 nan 4.420 nan 0.000 0.276 32 P C -1.457 175.883 177.300 0.067 0.000 1.252 32 P CA -0.642 62.489 63.100 0.050 0.000 0.802 32 P CB 0.547 32.248 31.700 0.002 0.000 1.035 33 K N 1.803 122.245 120.400 0.071 0.000 2.339 33 K HA 0.428 4.748 4.320 0.000 0.000 0.264 33 K C -0.773 175.880 176.600 0.088 0.000 0.986 33 K CA -0.463 55.867 56.287 0.070 0.000 0.866 33 K CB -0.385 32.145 32.500 0.050 0.000 1.103 33 K HN 0.329 nan 8.250 nan 0.000 0.441 34 I N 6.166 126.802 120.570 0.110 0.000 2.325 34 I HA 0.224 4.394 4.170 0.000 0.000 0.291 34 I C -0.335 175.850 176.117 0.113 0.000 1.019 34 I CA -0.627 60.769 61.300 0.160 0.000 1.302 34 I CB 0.731 38.859 38.000 0.215 0.000 1.401 34 I HN 0.393 nan 8.210 nan 0.000 0.485 35 L N 6.925 128.216 121.223 0.114 0.000 2.272 35 L HA 0.385 4.725 4.340 0.000 0.000 0.284 35 L C -0.102 176.817 176.870 0.082 0.000 1.045 35 L CA -0.683 54.202 54.840 0.076 0.000 0.842 35 L CB 0.666 42.758 42.059 0.055 0.000 1.224 35 L HN 0.440 nan 8.230 nan 0.000 0.430 36 K N 2.910 123.345 120.400 0.058 0.000 2.248 36 K HA 0.301 4.622 4.320 0.000 0.000 0.281 36 K C 0.248 176.848 176.600 -0.001 0.000 1.054 36 K CA 0.019 56.331 56.287 0.042 0.000 0.903 36 K CB 0.628 33.141 32.500 0.022 0.000 1.077 36 K HN 0.420 nan 8.250 nan 0.000 0.474 37 N N 2.045 120.722 118.700 -0.039 0.000 2.166 37 N HA 0.095 4.835 4.740 0.000 0.000 0.222 37 N C -0.672 174.644 175.510 -0.324 0.000 1.282 37 N CA -0.125 52.838 53.050 -0.144 0.000 0.890 37 N CB 0.738 39.153 38.487 -0.121 0.000 1.114 37 N HN 0.524 nan 8.380 nan 0.000 0.494 38 A N 1.037 123.734 122.820 -0.204 0.000 2.425 38 A HA 0.361 4.681 4.320 0.000 0.000 0.249 38 A C -0.420 177.045 177.584 -0.198 0.000 1.084 38 A CA -0.010 51.883 52.037 -0.241 0.000 0.781 38 A CB -0.321 18.640 19.000 -0.064 0.000 1.019 38 A HN 0.069 nan 8.150 nan 0.000 0.490 39 F N 2.281 122.240 119.950 0.015 0.000 2.659 39 F HA 0.418 4.945 4.527 0.000 0.000 0.360 39 F C 1.123 176.919 175.800 -0.006 0.000 1.218 39 F CA 0.434 58.436 58.000 0.003 0.000 1.317 39 F CB -0.493 38.510 39.000 0.006 0.000 1.697 39 F HN 0.424 nan 8.300 nan 0.000 0.637 40 S N 0.726 116.495 115.700 0.115 0.000 2.537 40 S HA 0.651 5.121 4.470 0.000 0.000 0.271 40 S C -0.544 174.045 174.600 -0.019 0.000 1.148 40 S CA -0.758 57.466 58.200 0.039 0.000 0.868 40 S CB 0.737 63.945 63.200 0.014 0.000 1.115 40 S HN 0.233 nan 8.310 nan 0.000 0.461 44 G N 1.135 110.050 108.800 0.191 0.000 2.682 44 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 44 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 44 G C -2.099 172.829 174.900 0.047 0.000 1.425 44 G CA -1.109 44.043 45.100 0.087 0.000 0.807 44 G HN 0.692 nan 8.290 nan 0.000 0.482 45 L N 0.906 122.139 121.223 0.017 0.000 2.578 45 L HA 0.409 4.749 4.340 0.000 0.000 0.279 45 L C 1.530 178.386 176.870 -0.023 0.000 1.227 45 L CA 2.773 57.614 54.840 0.001 0.000 0.900 45 L CB 0.627 42.688 42.059 0.002 0.000 1.144 45 L HN 1.845 nan 8.230 nan 0.000 0.496 46 G N 2.397 111.189 108.800 -0.014 0.000 2.339 46 G HA2 -0.215 3.745 3.960 0.000 0.000 0.209 46 G HA3 -0.215 3.745 3.960 0.000 0.000 0.209 46 G C 0.009 174.911 174.900 0.003 0.000 1.015 46 G CA 0.013 45.091 45.100 -0.037 0.000 0.635 46 G HN 0.627 nan 8.290 nan 0.000 0.499 47 D N 1.371 121.802 120.400 0.051 0.000 2.351 47 D HA 0.567 5.207 4.640 0.000 0.000 0.251 47 D C 0.541 176.914 176.300 0.121 0.000 1.137 47 D CA 0.421 54.497 54.000 0.127 0.000 0.879 47 D CB 1.271 42.243 40.800 0.287 0.000 1.181 47 D HN 0.383 nan 8.370 nan 0.000 0.448 48 L N 1.390 122.684 121.223 0.118 0.000 2.365 48 L HA 0.503 4.844 4.340 0.000 0.000 0.273 48 L C -0.493 176.440 176.870 0.104 0.000 1.000 48 L CA -1.036 53.862 54.840 0.096 0.000 0.819 48 L CB 2.256 44.352 42.059 0.062 0.000 1.284 48 L HN 0.012 nan 8.230 nan 0.000 0.418 49 V N 2.805 122.762 119.914 0.072 0.000 2.380 49 V HA 0.262 4.382 4.120 0.000 0.000 0.268 49 V C -2.336 173.793 176.094 0.059 0.000 1.008 49 V CA -1.522 60.803 62.300 0.042 0.000 0.823 49 V CB 1.077 32.862 31.823 -0.063 0.000 1.053 49 V HN 0.553 nan 8.190 nan 0.000 0.446 50 P HA 0.339 nan 4.420 nan 0.000 0.268 50 P C -0.735 176.601 177.300 0.061 0.000 1.205 50 P CA 0.244 63.347 63.100 0.006 0.000 0.771 50 P CB 0.329 32.011 31.700 -0.031 0.000 0.858 51 F N -1.333 118.524 119.950 -0.156 0.000 2.668 51 F HA 0.803 5.330 4.527 0.000 0.000 0.309 51 F C -1.207 174.511 175.800 -0.136 0.000 1.117 51 F CA -0.913 56.988 58.000 -0.164 0.000 0.951 51 F CB 1.655 40.496 39.000 -0.265 0.000 1.323 51 F HN 0.265 nan 8.300 nan 0.000 0.451 52 T N 2.155 116.711 114.554 0.002 0.000 3.483 52 T HA 0.441 4.792 4.350 0.000 0.000 0.329 52 T C -1.903 172.837 174.700 0.066 0.000 1.014 52 T CA -0.563 61.504 62.100 -0.054 0.000 1.056 52 T CB 0.582 69.382 68.868 -0.114 0.000 1.090 52 T HN 0.818 nan 8.240 nan 0.000 0.460 53 N N 2.930 121.692 118.700 0.102 0.000 2.531 53 N HA 0.536 5.276 4.740 0.000 0.000 0.290 53 N C -0.666 174.872 175.510 0.048 0.000 1.257 53 N CA -0.791 52.316 53.050 0.094 0.000 0.863 53 N CB 1.647 40.219 38.487 0.141 0.000 1.320 53 N HN 0.575 nan 8.380 nan 0.000 0.538 54 K N 0.403 120.831 120.400 0.047 0.000 2.154 54 K HA 0.399 4.719 4.320 0.000 0.000 0.264 54 K C -0.745 175.828 176.600 -0.045 0.000 1.008 54 K CA -0.460 55.799 56.287 -0.046 0.000 0.937 54 K CB 0.800 33.250 32.500 -0.082 0.000 1.002 54 K HN 0.220 nan 8.250 nan 0.000 0.469 55 L N 3.000 124.104 121.223 -0.198 0.000 2.381 55 L HA 0.401 4.741 4.340 0.000 0.000 0.274 55 L C -1.685 175.035 176.870 -0.251 0.000 0.988 55 L CA -0.381 54.399 54.840 -0.101 0.000 0.824 55 L CB 0.919 42.904 42.059 -0.124 0.000 1.263 55 L HN 0.488 nan 8.230 nan 0.000 0.410 56 Y N 0.952 121.345 120.300 0.156 0.000 2.562 56 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 56 Y C 0.762 176.805 175.900 0.239 0.000 1.025 56 Y CA -0.641 57.561 58.100 0.170 0.000 1.082 56 Y CB 1.757 40.319 38.460 0.171 0.000 1.264 56 Y HN 0.686 nan 8.280 nan 0.000 0.478 57 T N -2.030 112.763 114.554 0.398 0.000 2.795 57 T HA 0.147 4.497 4.350 0.000 0.000 0.314 57 T C 1.404 176.358 174.700 0.424 0.000 1.069 57 T CA -0.043 62.267 62.100 0.351 0.000 1.071 57 T CB 0.792 69.825 68.868 0.275 0.000 0.988 57 T HN 0.901 nan 8.240 nan 0.000 0.543 58 G N 0.941 109.960 108.800 0.365 0.000 2.432 58 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 58 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 58 G C 1.041 176.215 174.900 0.456 0.000 1.135 58 G CA 0.831 46.198 45.100 0.445 0.000 0.767 58 G HN 0.945 nan 8.290 nan 0.000 0.550 59 D N -0.182 120.393 120.400 0.291 0.000 2.340 59 D HA 0.081 4.721 4.640 0.000 0.000 0.220 59 D C 1.541 177.928 176.300 0.145 0.000 1.039 59 D CA -0.361 53.758 54.000 0.198 0.000 0.866 59 D CB -0.287 40.594 40.800 0.136 0.000 0.913 59 D HN 0.315 nan 8.370 nan 0.000 0.523 60 L N -1.487 119.849 121.223 0.188 0.000 4.813 60 L HA -0.331 4.009 4.340 0.000 0.000 0.434 60 L C 1.469 178.364 176.870 0.042 0.000 1.106 60 L CA 1.097 55.972 54.840 0.059 0.000 0.991 60 L CB -1.274 40.699 42.059 -0.144 0.000 2.005 60 L HN 0.116 nan 8.230 nan 0.000 0.817 61 K N -0.056 120.404 120.400 0.100 0.000 2.243 61 K HA 0.078 4.399 4.320 0.000 0.000 0.201 61 K C 0.457 177.127 176.600 0.117 0.000 1.051 61 K CA 0.834 57.170 56.287 0.082 0.000 0.970 61 K CB 0.188 32.736 32.500 0.079 0.000 0.755 61 K HN 0.288 nan 8.250 nan 0.000 0.465 62 K N 0.841 121.354 120.400 0.188 0.000 2.464 62 K HA 0.271 4.591 4.320 0.000 0.000 0.253 62 K C -1.069 175.691 176.600 0.266 0.000 0.933 62 K CA -1.026 55.375 56.287 0.190 0.000 0.801 62 K CB 2.316 34.912 32.500 0.161 0.000 1.271 62 K HN -0.203 nan 8.250 nan 0.000 0.430 63 R N 1.729 122.310 120.500 0.134 0.000 2.316 63 R HA 0.063 4.403 4.340 0.000 0.000 0.314 63 R C 0.578 176.845 176.300 -0.055 0.000 1.069 63 R CA 0.002 56.016 56.100 -0.143 0.000 0.959 63 R CB 0.462 30.542 30.300 -0.367 0.000 0.987 63 R HN 0.593 nan 8.270 nan 0.000 0.446 64 V N 1.678 121.568 119.914 -0.039 0.000 3.085 64 V HA 0.579 4.699 4.120 0.000 0.000 0.245 64 V C 0.814 176.953 176.094 0.075 0.000 1.114 64 V CA 1.241 63.593 62.300 0.087 0.000 1.108 64 V CB -0.193 31.697 31.823 0.111 0.000 0.798 64 V HN 0.816 nan 8.190 nan 0.000 0.471 65 G N 1.144 109.920 108.800 -0.040 0.000 2.593 65 G HA2 0.378 4.338 3.960 0.000 0.000 0.103 65 G HA3 0.378 4.338 3.960 0.000 0.000 0.103 65 G C -1.184 173.686 174.900 -0.049 0.000 1.103 65 G CA -0.166 44.944 45.100 0.017 0.000 1.109 65 G HN 1.129 nan 8.290 nan 0.000 0.516 66 I N -1.273 119.288 120.570 -0.015 0.000 3.102 66 I HA 0.802 4.973 4.170 0.000 0.000 0.310 66 I C -0.143 175.973 176.117 -0.003 0.000 1.246 66 I CA -0.770 60.522 61.300 -0.014 0.000 0.979 66 I CB 2.115 40.106 38.000 -0.015 0.000 1.267 66 I HN 0.746 nan 8.210 nan 0.000 0.451 67 T N 0.693 115.218 114.554 -0.049 0.000 2.934 67 T HA 0.884 5.234 4.350 0.000 0.000 0.283 67 T C -0.258 174.376 174.700 -0.110 0.000 1.005 67 T CA -0.519 61.507 62.100 -0.123 0.000 1.041 67 T CB 1.701 70.507 68.868 -0.103 0.000 1.042 67 T HN 1.315 nan 8.240 nan 0.000 0.505 68 A N 0.367 123.079 122.820 -0.181 0.000 2.491 68 A HA 0.885 5.205 4.320 0.000 0.000 0.293 68 A C 0.060 177.387 177.584 -0.429 0.000 1.047 68 A CA -0.100 51.738 52.037 -0.332 0.000 0.735 68 A CB 1.055 19.994 19.000 -0.101 0.000 1.281 68 A HN 1.845 nan 8.150 nan 0.000 0.398 69 G N -0.279 108.030 108.800 -0.818 0.000 2.455 69 G HA2 0.577 4.538 3.960 0.000 0.000 0.223 69 G HA3 0.577 4.538 3.960 0.000 0.000 0.223 69 G C -2.234 172.334 174.900 -0.554 0.000 1.226 69 G CA 0.149 44.946 45.100 -0.506 0.000 0.948 69 G HN 1.901 nan 8.290 nan 0.000 0.478 70 L N 0.008 121.145 121.223 -0.143 0.000 2.438 70 L HA 0.792 5.132 4.340 0.000 0.000 0.270 70 L C -0.770 176.183 176.870 0.140 0.000 0.972 70 L CA -0.579 54.278 54.840 0.028 0.000 0.831 70 L CB 1.709 43.778 42.059 0.018 0.000 1.273 70 L HN 0.735 nan 8.230 nan 0.000 0.405 71 C N 4.419 123.759 119.300 0.068 0.000 2.273 71 C HA 0.656 5.117 4.460 0.000 0.000 0.328 71 C C 0.027 175.062 174.990 0.074 0.000 1.275 71 C CA -0.752 58.199 59.018 -0.111 0.000 1.704 71 C CB 0.833 28.131 27.740 -0.737 0.000 2.326 71 C HN 0.552 nan 8.230 nan 0.000 0.517 72 V N 5.951 125.956 119.914 0.151 0.000 2.364 72 V HA 0.215 4.336 4.120 0.000 0.000 0.272 72 V C 0.243 176.441 176.094 0.174 0.000 1.036 72 V CA -0.316 62.072 62.300 0.145 0.000 0.880 72 V CB 1.264 33.149 31.823 0.102 0.000 0.991 72 V HN 0.697 nan 8.190 nan 0.000 0.460 73 V N 6.710 126.685 119.914 0.102 0.000 2.585 73 V HA 0.096 4.216 4.120 0.000 0.000 0.296 73 V C 1.061 177.117 176.094 -0.064 0.000 1.035 73 V CA 0.271 62.499 62.300 -0.121 0.000 1.084 73 V CB 0.948 32.674 31.823 -0.161 0.000 0.953 73 V HN 0.671 nan 8.190 nan 0.000 0.483 74 I N 2.755 123.265 120.570 -0.099 0.000 2.947 74 I HA 0.229 4.399 4.170 0.000 0.000 0.263 74 I C 0.908 177.009 176.117 -0.026 0.000 1.130 74 I CA 0.898 62.180 61.300 -0.029 0.000 1.448 74 I CB -0.194 37.807 38.000 0.002 0.000 1.222 74 I HN 0.907 nan 8.210 nan 0.000 0.453 75 E N -0.133 120.036 120.200 -0.052 0.000 2.388 75 E HA 0.196 4.546 4.350 0.000 0.000 0.281 75 E C -1.193 175.416 176.600 0.016 0.000 1.046 75 E CA -0.695 55.705 56.400 -0.000 0.000 0.825 75 E CB 1.444 31.149 29.700 0.007 0.000 1.243 75 E HN 0.065 nan 8.360 nan 0.000 0.438 76 H N 0.804 119.861 119.070 -0.021 0.000 2.610 76 H HA 0.416 4.973 4.556 0.000 0.000 0.336 76 H C -0.890 174.422 175.328 -0.026 0.000 1.087 76 H CA -0.148 55.896 56.048 -0.006 0.000 1.405 76 H CB 1.317 31.095 29.762 0.026 0.000 1.460 76 H HN 0.288 nan 8.280 nan 0.000 0.538 77 V N 9.323 128.870 119.914 -0.612 0.000 2.250 77 V HA 0.164 4.284 4.120 0.000 0.000 0.268 77 V C -1.671 174.036 176.094 -0.645 0.000 1.043 77 V CA -1.141 60.858 62.300 -0.502 0.000 0.814 77 V CB 1.048 32.593 31.823 -0.464 0.000 1.072 77 V HN 0.847 nan 8.190 nan 0.000 0.451 78 P HA -0.161 nan 4.420 nan 0.000 0.218 78 P C 1.281 178.466 177.300 -0.193 0.000 1.149 78 P CA 1.219 64.161 63.100 -0.263 0.000 0.817 78 P CB 0.401 32.081 31.700 -0.033 0.000 0.785 79 E N 0.346 120.425 120.200 -0.202 0.000 2.338 79 E HA -0.127 4.223 4.350 0.000 0.000 0.197 79 E C 1.275 177.745 176.600 -0.216 0.000 1.007 79 E CA 0.903 57.203 56.400 -0.165 0.000 0.849 79 E CB -0.489 29.130 29.700 -0.136 0.000 0.774 79 E HN 0.248 nan 8.360 nan 0.000 0.506 80 K N 0.845 121.034 120.400 -0.353 0.000 2.358 80 K HA 0.140 4.460 4.320 0.000 0.000 0.200 80 K C -0.102 176.320 176.600 -0.297 0.000 1.030 80 K CA -0.197 55.827 56.287 -0.438 0.000 1.097 80 K CB 0.589 32.466 32.500 -1.038 0.000 0.862 80 K HN 0.044 nan 8.250 nan 0.000 0.534 81 K N 0.868 121.134 120.400 -0.224 0.000 3.278 81 K HA -0.207 4.114 4.320 0.000 0.000 0.270 81 K C 0.281 176.857 176.600 -0.041 0.000 0.955 81 K CA 0.571 56.806 56.287 -0.087 0.000 0.723 81 K CB -1.329 31.163 32.500 -0.014 0.000 1.382 81 K HN 0.512 nan 8.250 nan 0.000 0.461 82 G N -0.072 108.654 108.800 -0.123 0.000 2.561 82 G HA2 0.478 4.438 3.960 0.000 0.000 0.310 82 G HA3 0.478 4.438 3.960 0.000 0.000 0.310 82 G C -1.734 173.204 174.900 0.063 0.000 1.292 82 G CA -0.853 44.291 45.100 0.073 0.000 0.811 82 G HN 0.028 nan 8.290 nan 0.000 0.482 83 E N -0.051 120.251 120.200 0.170 0.000 2.256 83 E HA 0.465 4.816 4.350 0.000 0.000 0.267 83 E C -0.734 175.861 176.600 -0.009 0.000 0.892 83 E CA -0.946 55.447 56.400 -0.011 0.000 0.775 83 E CB 2.856 32.350 29.700 -0.343 0.000 1.207 83 E HN 0.611 nan 8.360 nan 0.000 0.420 84 R N 2.287 122.741 120.500 -0.077 0.000 2.255 84 R HA 0.438 4.779 4.340 0.000 0.000 0.326 84 R C -1.120 175.039 176.300 -0.236 0.000 0.986 84 R CA -0.279 55.791 56.100 -0.050 0.000 0.847 84 R CB 0.327 30.657 30.300 0.049 0.000 1.111 84 R HN 0.297 nan 8.270 nan 0.000 0.452 85 F N 1.637 121.603 119.950 0.027 0.000 2.470 85 F HA 0.305 4.832 4.527 0.000 0.000 0.329 85 F C 0.191 176.020 175.800 0.048 0.000 1.072 85 F CA -0.844 57.148 58.000 -0.013 0.000 0.989 85 F CB 1.731 40.659 39.000 -0.119 0.000 1.193 85 F HN 0.467 nan 8.300 nan 0.000 0.481 86 E N 1.516 121.862 120.200 0.244 0.000 2.113 86 E HA 0.655 5.006 4.350 0.000 0.000 0.273 86 E C -1.390 175.332 176.600 0.203 0.000 0.924 86 E CA -0.498 56.022 56.400 0.199 0.000 0.764 86 E CB 1.205 30.988 29.700 0.140 0.000 1.104 86 E HN 0.667 nan 8.360 nan 0.000 0.406 87 A N 3.592 126.563 122.820 0.252 0.000 2.330 87 A HA 0.722 5.043 4.320 0.000 0.000 0.327 87 A C -0.705 177.112 177.584 0.388 0.000 1.155 87 A CA -0.656 51.560 52.037 0.299 0.000 0.803 87 A CB 1.478 20.705 19.000 0.379 0.000 1.208 87 A HN 0.569 nan 8.150 nan 0.000 0.477 88 T N 2.946 117.731 114.554 0.384 0.000 2.906 88 T HA 0.624 4.975 4.350 0.000 0.000 0.302 88 T C -1.244 173.688 174.700 0.388 0.000 1.002 88 T CA -0.101 62.187 62.100 0.314 0.000 0.988 88 T CB 0.174 69.147 68.868 0.176 0.000 0.972 88 T HN 0.835 nan 8.240 nan 0.000 0.447 89 Y N -0.442 119.919 120.300 0.101 0.000 2.750 89 Y HA 0.816 5.366 4.550 0.000 0.000 0.335 89 Y C -0.989 174.934 175.900 0.038 0.000 1.252 89 Y CA -1.477 56.627 58.100 0.006 0.000 1.064 89 Y CB 0.540 38.978 38.460 -0.038 0.000 1.321 89 Y HN 0.359 nan 8.280 nan 0.000 0.451 90 S N 0.450 116.164 115.700 0.025 0.000 2.600 90 S HA 0.767 5.237 4.470 0.000 0.000 0.300 90 S C -1.681 172.755 174.600 -0.273 0.000 1.087 90 S CA -0.711 57.431 58.200 -0.097 0.000 0.965 90 S CB 1.140 64.189 63.200 -0.253 0.000 1.089 90 S HN 0.474 nan 8.310 nan 0.000 0.496 91 F N 1.673 121.416 119.950 -0.346 0.000 2.449 91 F HA 0.471 4.998 4.527 0.000 0.000 0.342 91 F C -0.778 174.737 175.800 -0.474 0.000 1.127 91 F CA -0.689 57.118 58.000 -0.321 0.000 0.975 91 F CB 0.933 39.787 39.000 -0.243 0.000 1.146 91 F HN 0.466 nan 8.300 nan 0.000 0.444 92 Y N 2.826 123.090 120.300 -0.059 0.000 2.341 92 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 92 Y C -0.396 175.428 175.900 -0.126 0.000 1.014 92 Y CA -0.810 57.309 58.100 0.032 0.000 1.111 92 Y CB 1.003 39.464 38.460 0.001 0.000 1.194 92 Y HN 0.479 nan 8.280 nan 0.000 0.462 93 F N 2.040 122.173 119.950 0.305 0.000 2.739 93 F HA 0.410 4.937 4.527 0.000 0.000 0.345 93 F C 1.132 177.133 175.800 0.335 0.000 1.373 93 F CA -0.267 57.933 58.000 0.333 0.000 1.160 93 F CB 0.291 39.555 39.000 0.439 0.000 1.137 93 F HN 0.844 nan 8.300 nan 0.000 0.524 94 G N 0.759 109.763 108.800 0.341 0.000 2.634 94 G HA2 -0.399 3.561 3.960 0.000 0.000 0.309 94 G HA3 -0.399 3.561 3.960 0.000 0.000 0.309 94 G C 0.972 175.958 174.900 0.143 0.000 1.265 94 G CA 0.733 45.949 45.100 0.193 0.000 0.998 94 G HN 0.315 nan 8.290 nan 0.000 0.551 95 D N -0.339 120.048 120.400 -0.022 0.000 2.263 95 D HA -0.007 4.633 4.640 0.000 0.000 0.208 95 D C 2.143 178.412 176.300 -0.051 0.000 0.971 95 D CA 1.362 55.302 54.000 -0.100 0.000 0.867 95 D CB -0.152 40.501 40.800 -0.244 0.000 0.929 95 D HN 0.470 nan 8.370 nan 0.000 0.492 96 Y N 0.309 120.701 120.300 0.153 0.000 2.373 96 Y HA 0.174 4.724 4.550 0.000 0.000 0.293 96 Y C 1.938 177.911 175.900 0.122 0.000 1.129 96 Y CA 0.784 58.932 58.100 0.079 0.000 1.226 96 Y CB -0.026 38.461 38.460 0.046 0.000 1.000 96 Y HN 0.011 nan 8.280 nan 0.000 0.549 97 G N -0.937 108.129 108.800 0.442 0.000 2.297 97 G HA2 0.047 4.008 3.960 0.000 0.000 0.209 97 G HA3 0.047 4.008 3.960 0.000 0.000 0.209 97 G C -1.261 173.994 174.900 0.592 0.000 1.267 97 G CA -0.476 44.899 45.100 0.458 0.000 1.127 97 G HN 0.522 nan 8.290 nan 0.000 0.498 98 H N -1.039 118.222 119.070 0.318 0.000 3.008 98 H HA 0.778 5.334 4.556 0.000 0.000 0.354 98 H C -1.691 173.484 175.328 -0.256 0.000 1.252 98 H CA -0.931 55.095 56.048 -0.037 0.000 1.117 98 H CB 1.473 30.992 29.762 -0.405 0.000 1.857 98 H HN 0.689 nan 8.280 nan 0.000 0.547 99 L N 1.398 122.360 121.223 -0.436 0.000 2.342 99 L HA 0.482 4.822 4.340 0.000 0.000 0.271 99 L C -0.221 176.609 176.870 -0.067 0.000 1.008 99 L CA -0.729 53.824 54.840 -0.478 0.000 0.818 99 L CB 2.188 43.750 42.059 -0.828 0.000 1.296 99 L HN 0.594 nan 8.230 nan 0.000 0.427 100 S N 1.248 116.929 115.700 -0.031 0.000 2.536 100 S HA 0.803 5.273 4.470 0.000 0.000 0.298 100 S C -0.733 173.900 174.600 0.054 0.000 1.083 100 S CA -0.666 57.585 58.200 0.084 0.000 0.995 100 S CB 2.333 65.615 63.200 0.138 0.000 1.058 100 S HN 0.441 nan 8.310 nan 0.000 0.488 101 V N 0.582 120.515 119.914 0.033 0.000 3.130 101 V HA 0.818 4.938 4.120 0.000 0.000 0.310 101 V C -1.347 174.783 176.094 0.059 0.000 1.158 101 V CA -0.740 61.572 62.300 0.020 0.000 1.029 101 V CB 1.915 33.710 31.823 -0.045 0.000 1.057 101 V HN 0.878 nan 8.190 nan 0.000 0.436 102 Q N 0.328 120.189 119.800 0.100 0.000 2.284 102 Q HA 0.688 5.028 4.340 0.000 0.000 0.269 102 Q C -0.470 175.625 176.000 0.158 0.000 1.026 102 Q CA 0.275 56.165 55.803 0.145 0.000 0.831 102 Q CB 2.053 30.862 28.738 0.117 0.000 1.322 102 Q HN 1.893 nan 8.270 nan 0.000 0.419 103 G N 2.614 111.533 108.800 0.199 0.000 2.350 103 G HA2 0.146 4.106 3.960 0.000 0.000 0.276 103 G HA3 0.146 4.106 3.960 0.000 0.000 0.276 103 G C -3.218 171.813 174.900 0.219 0.000 1.313 103 G CA -0.709 44.501 45.100 0.182 0.000 0.903 103 G HN 0.444 nan 8.290 nan 0.000 0.490 104 P HA 0.404 nan 4.420 nan 0.000 0.285 104 P C -1.728 175.697 177.300 0.208 0.000 1.259 104 P CA 0.001 63.206 63.100 0.175 0.000 0.794 104 P CB 1.135 32.898 31.700 0.105 0.000 0.940 105 Y N 4.312 124.669 120.300 0.096 0.000 2.426 105 Y HA 0.412 4.963 4.550 0.000 0.000 0.325 105 Y C -1.057 174.869 175.900 0.043 0.000 0.989 105 Y CA -0.781 57.356 58.100 0.062 0.000 1.284 105 Y CB 0.699 39.187 38.460 0.046 0.000 1.104 105 Y HN 0.175 nan 8.280 nan 0.000 0.481 106 L N 5.698 126.846 121.223 -0.124 0.000 2.280 106 L HA 0.316 4.656 4.340 0.000 0.000 0.287 106 L C 1.278 177.876 176.870 -0.454 0.000 1.023 106 L CA -0.426 54.173 54.840 -0.401 0.000 0.819 106 L CB 1.831 43.411 42.059 -0.798 0.000 1.212 106 L HN 0.713 nan 8.230 nan 0.000 0.420 107 T N -1.642 112.761 114.554 -0.252 0.000 3.007 107 T HA -0.190 4.160 4.350 0.000 0.000 0.270 107 T C 1.257 175.769 174.700 -0.314 0.000 1.107 107 T CA 1.244 63.166 62.100 -0.297 0.000 1.118 107 T CB -0.376 68.199 68.868 -0.488 0.000 0.889 107 T HN 0.672 nan 8.240 nan 0.000 0.506 108 Y N 1.369 121.567 120.300 -0.170 0.000 2.449 108 Y HA 0.521 5.072 4.550 0.000 0.000 0.254 108 Y C 0.442 176.284 175.900 -0.096 0.000 1.140 108 Y CA -0.898 57.121 58.100 -0.135 0.000 1.272 108 Y CB 0.047 38.438 38.460 -0.115 0.000 1.114 108 Y HN 0.547 nan 8.280 nan 0.000 0.525 109 E N -0.759 119.264 120.200 -0.295 0.000 2.416 109 E HA 0.201 4.552 4.350 0.000 0.000 0.280 109 E C -1.728 174.730 176.600 -0.237 0.000 1.055 109 E CA -1.018 55.284 56.400 -0.163 0.000 0.825 109 E CB 0.776 30.460 29.700 -0.025 0.000 1.312 109 E HN -0.089 nan 8.360 nan 0.000 0.452 110 D N 1.112 121.413 120.400 -0.165 0.000 2.400 110 D HA 0.292 4.932 4.640 0.000 0.000 0.238 110 D C -0.203 175.984 176.300 -0.189 0.000 1.157 110 D CA 0.594 54.470 54.000 -0.206 0.000 0.889 110 D CB 1.111 41.810 40.800 -0.168 0.000 1.199 110 D HN 0.537 nan 8.370 nan 0.000 0.436 111 S N -0.219 115.331 115.700 -0.249 0.000 2.651 111 S HA 0.723 5.194 4.470 0.000 0.000 0.279 111 S C -1.132 173.327 174.600 -0.236 0.000 1.148 111 S CA -0.987 57.135 58.200 -0.130 0.000 0.837 111 S CB 0.998 64.142 63.200 -0.093 0.000 1.138 111 S HN 0.246 nan 8.310 nan 0.000 0.478 112 F N 0.521 120.450 119.950 -0.036 0.000 2.482 112 F HA 0.677 5.204 4.527 0.000 0.000 0.331 112 F C -0.567 175.238 175.800 0.009 0.000 1.115 112 F CA -0.721 57.266 58.000 -0.021 0.000 0.955 112 F CB 1.602 40.587 39.000 -0.025 0.000 1.136 112 F HN 0.399 nan 8.300 nan 0.000 0.452 113 L N 2.676 123.993 121.223 0.156 0.000 2.322 113 L HA 0.770 5.111 4.340 0.000 0.000 0.269 113 L C 0.018 176.963 176.870 0.124 0.000 1.012 113 L CA -0.822 54.100 54.840 0.137 0.000 0.815 113 L CB 1.503 43.640 42.059 0.129 0.000 1.295 113 L HN 0.660 nan 8.230 nan 0.000 0.438 114 A N 2.114 125.002 122.820 0.113 0.000 2.401 114 A HA 0.581 4.901 4.320 0.000 0.000 0.259 114 A C -0.173 177.465 177.584 0.091 0.000 1.103 114 A CA -0.265 51.834 52.037 0.103 0.000 0.789 114 A CB -0.250 18.806 19.000 0.094 0.000 1.035 114 A HN 0.620 nan 8.150 nan 0.000 0.491 115 I N 3.097 123.728 120.570 0.102 0.000 2.322 115 I HA 0.093 4.264 4.170 0.000 0.000 0.292 115 I C 1.561 177.733 176.117 0.091 0.000 1.060 115 I CA 0.072 61.429 61.300 0.096 0.000 1.309 115 I CB 1.132 39.197 38.000 0.108 0.000 1.415 115 I HN 0.896 nan 8.210 nan 0.000 0.492 116 T N 1.518 116.114 114.554 0.070 0.000 3.067 116 T HA 0.379 4.730 4.350 0.000 0.000 0.257 116 T C 0.800 175.533 174.700 0.056 0.000 1.105 116 T CA 0.294 62.435 62.100 0.068 0.000 1.104 116 T CB 0.325 69.234 68.868 0.068 0.000 0.925 116 T HN 0.814 nan 8.240 nan 0.000 0.498 117 G N -1.278 107.541 108.800 0.031 0.000 2.341 117 G HA2 0.496 4.457 3.960 0.000 0.000 0.293 117 G HA3 0.496 4.457 3.960 0.000 0.000 0.293 117 G C -0.738 174.105 174.900 -0.094 0.000 1.298 117 G CA -0.380 44.722 45.100 0.003 0.000 0.868 117 G HN 0.755 nan 8.290 nan 0.000 0.540 118 G N -1.699 107.021 108.800 -0.134 0.000 2.721 118 G HA2 1.077 5.037 3.960 0.000 0.000 0.296 118 G HA3 1.077 5.037 3.960 0.000 0.000 0.296 118 G C -0.733 174.010 174.900 -0.261 0.000 1.383 118 G CA 0.519 45.432 45.100 -0.310 0.000 0.788 118 G HN 2.143 nan 8.290 nan 0.000 0.500 119 A N -2.050 120.594 122.820 -0.292 0.000 2.569 119 A HA 1.054 5.375 4.320 0.000 0.000 0.290 119 A C 0.727 178.349 177.584 0.064 0.000 1.136 119 A CA 0.540 52.549 52.037 -0.047 0.000 0.710 119 A CB 1.044 20.090 19.000 0.078 0.000 1.303 119 A HN 2.746 nan 8.150 nan 0.000 0.413 120 G N -0.175 108.663 108.800 0.065 0.000 2.556 120 G HA2 -0.201 3.759 3.960 0.000 0.000 0.283 120 G HA3 -0.201 3.759 3.960 0.000 0.000 0.283 120 G C 1.127 175.987 174.900 -0.066 0.000 1.177 120 G CA 1.227 46.352 45.100 0.043 0.000 0.978 120 G HN 2.225 nan 8.290 nan 0.000 0.554 121 I N -1.946 118.505 120.570 -0.198 0.000 2.756 121 I HA 0.227 4.397 4.170 0.000 0.000 0.262 121 I C 2.047 177.840 176.117 -0.539 0.000 1.225 121 I CA 1.779 62.834 61.300 -0.408 0.000 1.472 121 I CB -0.324 37.330 38.000 -0.576 0.000 1.094 121 I HN 0.212 nan 8.210 nan 0.000 0.454 122 F N 1.537 121.381 119.950 -0.177 0.000 2.693 122 F HA 0.283 4.810 4.527 0.000 0.000 0.303 122 F C 1.297 176.989 175.800 -0.179 0.000 1.097 122 F CA -0.434 57.424 58.000 -0.237 0.000 1.330 122 F CB -0.467 38.328 39.000 -0.342 0.000 1.067 122 F HN 0.070 nan 8.300 nan 0.000 0.565 123 E N 1.099 121.291 120.200 -0.012 0.000 2.529 123 E HA 0.097 4.448 4.350 0.000 0.000 0.259 123 E C 1.333 177.936 176.600 0.004 0.000 0.966 123 E CA 1.157 57.552 56.400 -0.009 0.000 0.937 123 E CB 0.517 30.209 29.700 -0.012 0.000 0.923 123 E HN 0.579 nan 8.360 nan 0.000 0.468 124 G N 2.868 111.684 108.800 0.027 0.000 2.176 124 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 124 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 124 G C 0.413 175.391 174.900 0.132 0.000 0.979 124 G CA 0.346 45.488 45.100 0.069 0.000 0.641 124 G HN 0.907 nan 8.290 nan 0.000 0.530 125 A N -0.049 122.816 122.820 0.074 0.000 2.540 125 A HA 0.623 4.944 4.320 0.000 0.000 0.239 125 A C 0.058 177.739 177.584 0.161 0.000 1.061 125 A CA 1.119 53.188 52.037 0.054 0.000 0.758 125 A CB -0.058 18.932 19.000 -0.017 0.000 0.991 125 A HN 1.954 nan 8.150 nan 0.000 0.502 126 Y N -0.664 119.637 120.300 0.003 0.000 2.705 126 Y HA 0.788 5.338 4.550 0.001 0.000 0.332 126 Y C 0.298 176.223 175.900 0.042 0.000 1.221 126 Y CA -0.590 57.521 58.100 0.017 0.000 1.059 126 Y CB 0.498 38.966 38.460 0.012 0.000 1.298 126 Y HN 1.929 nan 8.280 nan 0.000 0.459 127 G N 0.762 109.663 108.800 0.168 0.000 2.306 127 G HA2 0.311 4.271 3.960 0.000 0.000 0.262 127 G HA3 0.311 4.271 3.960 0.000 0.000 0.262 127 G C -1.955 173.022 174.900 0.128 0.000 1.263 127 G CA -0.443 44.707 45.100 0.083 0.000 1.088 127 G HN 1.224 nan 8.290 nan 0.000 0.489 128 Q N -1.581 118.308 119.800 0.149 0.000 2.458 128 Q HA 0.808 5.148 4.340 0.000 0.000 0.282 128 Q C -1.356 174.792 176.000 0.247 0.000 1.106 128 Q CA -1.136 54.783 55.803 0.193 0.000 0.814 128 Q CB 2.894 31.750 28.738 0.196 0.000 1.425 128 Q HN 1.628 nan 8.270 nan 0.000 0.437 129 V N 0.759 120.745 119.914 0.121 0.000 2.588 129 V HA 0.460 4.580 4.120 0.000 0.000 0.304 129 V C -1.240 174.732 176.094 -0.205 0.000 1.042 129 V CA -0.747 61.440 62.300 -0.188 0.000 0.877 129 V CB 1.889 33.193 31.823 -0.866 0.000 0.996 129 V HN 0.843 nan 8.190 nan 0.000 0.425 130 K N 6.073 126.267 120.400 -0.342 0.000 2.258 130 K HA 0.469 4.790 4.320 0.000 0.000 0.284 130 K C -0.916 175.347 176.600 -0.562 0.000 1.051 130 K CA -0.499 55.329 56.287 -0.765 0.000 0.923 130 K CB 1.121 33.220 32.500 -0.667 0.000 1.046 130 K HN 0.788 nan 8.250 nan 0.000 0.474 131 L N 5.051 125.944 121.223 -0.550 0.000 2.272 131 L HA 0.266 4.607 4.340 0.000 0.000 0.289 131 L C -0.951 175.611 176.870 -0.513 0.000 1.032 131 L CA -0.391 54.082 54.840 -0.611 0.000 0.810 131 L CB 1.051 42.836 42.059 -0.457 0.000 1.205 131 L HN 0.712 nan 8.230 nan 0.000 0.422 132 Q N 4.582 124.104 119.800 -0.465 0.000 2.325 132 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 132 Q C -1.013 174.848 176.000 -0.231 0.000 0.968 132 Q CA -0.768 54.884 55.803 -0.252 0.000 0.877 132 Q CB 1.938 30.638 28.738 -0.063 0.000 1.253 132 Q HN 0.516 nan 8.270 nan 0.000 0.448 133 Q N 3.612 123.292 119.800 -0.201 0.000 2.534 133 Q HA 0.094 4.435 4.340 0.000 0.000 0.223 133 Q C 0.659 176.637 176.000 -0.037 0.000 1.239 133 Q CA 0.190 55.911 55.803 -0.138 0.000 0.936 133 Q CB 0.519 29.165 28.738 -0.153 0.000 1.457 133 Q HN 0.737 nan 8.270 nan 0.000 0.547 134 L N 0.563 121.789 121.223 0.006 0.000 1.993 134 L HA 0.033 4.374 4.340 0.000 0.000 0.206 134 L C 0.606 177.512 176.870 0.061 0.000 1.074 134 L CA 0.954 55.820 54.840 0.043 0.000 0.746 134 L CB 0.211 42.327 42.059 0.095 0.000 0.896 134 L HN 0.183 nan 8.230 nan 0.000 0.435 135 V N -0.905 119.060 119.914 0.086 0.000 2.482 135 V HA 0.217 4.338 4.120 0.000 0.000 0.295 135 V C -0.982 175.197 176.094 0.141 0.000 1.026 135 V CA -0.761 61.597 62.300 0.097 0.000 0.856 135 V CB 1.537 33.399 31.823 0.065 0.000 1.001 135 V HN 0.052 nan 8.190 nan 0.000 0.424 136 Y N 8.667 128.989 120.300 0.037 0.000 2.335 136 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 136 Y C -1.256 174.681 175.900 0.063 0.000 1.094 136 Y CA -1.760 56.373 58.100 0.054 0.000 1.253 136 Y CB 1.628 40.133 38.460 0.075 0.000 1.203 136 Y HN 0.525 nan 8.280 nan 0.000 0.508 137 P HA 0.114 nan 4.420 nan 0.000 0.269 137 P C 0.509 177.740 177.300 -0.114 0.000 1.478 137 P CA 0.301 63.128 63.100 -0.454 0.000 1.045 137 P CB 0.160 31.402 31.700 -0.763 0.000 1.512 138 T N -3.204 111.325 114.554 -0.043 0.000 3.051 138 T HA 0.189 4.540 4.350 0.000 0.000 0.255 138 T C 0.698 175.442 174.700 0.073 0.000 1.085 138 T CA 0.319 62.424 62.100 0.009 0.000 1.109 138 T CB 0.031 68.901 68.868 0.004 0.000 0.921 138 T HN 0.030 nan 8.240 nan 0.000 0.488 139 K N 0.860 121.317 120.400 0.095 0.000 2.507 139 K HA 0.643 4.964 4.320 0.000 0.000 0.252 139 K C -1.891 174.804 176.600 0.159 0.000 0.943 139 K CA -0.715 55.664 56.287 0.153 0.000 0.808 139 K CB 2.146 34.727 32.500 0.134 0.000 1.142 139 K HN -0.002 nan 8.250 nan 0.000 0.426 140 L N 2.731 124.076 121.223 0.203 0.000 2.370 140 L HA 0.564 4.904 4.340 0.000 0.000 0.266 140 L C -1.171 175.768 176.870 0.116 0.000 1.002 140 L CA -0.646 54.232 54.840 0.063 0.000 0.818 140 L CB 1.384 43.418 42.059 -0.041 0.000 1.325 140 L HN 0.516 nan 8.230 nan 0.000 0.418 141 F N 2.111 121.874 119.950 -0.311 0.000 2.507 141 F HA 0.671 5.198 4.527 0.000 0.000 0.325 141 F C -1.386 174.113 175.800 -0.503 0.000 1.116 141 F CA -0.644 57.106 58.000 -0.417 0.000 0.930 141 F CB 1.129 39.855 39.000 -0.458 0.000 1.146 141 F HN 0.287 nan 8.300 nan 0.000 0.447 142 Y N 2.475 122.229 120.300 -0.909 0.000 2.446 142 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 142 Y C -0.192 175.088 175.900 -1.033 0.000 0.984 142 Y CA -0.950 56.667 58.100 -0.805 0.000 1.058 142 Y CB 2.492 40.608 38.460 -0.574 0.000 1.220 142 Y HN 0.466 nan 8.280 nan 0.000 0.455 143 T N 3.958 118.109 114.554 -0.671 0.000 2.864 143 T HA 0.421 4.771 4.350 0.000 0.000 0.299 143 T C -1.001 173.297 174.700 -0.669 0.000 1.011 143 T CA -0.665 61.062 62.100 -0.621 0.000 0.975 143 T CB -0.135 68.398 68.868 -0.558 0.000 0.962 143 T HN 0.214 nan 8.240 nan 0.000 0.448 144 F N 2.333 121.975 119.950 -0.513 0.000 2.410 144 F HA 0.354 4.881 4.527 0.000 0.000 0.348 144 F C 0.192 175.695 175.800 -0.496 0.000 1.106 144 F CA -0.811 56.948 58.000 -0.402 0.000 1.163 144 F CB 0.573 39.349 39.000 -0.373 0.000 1.129 144 F HN 0.551 nan 8.300 nan 0.000 0.516 145 Y N 4.406 124.739 120.300 0.055 0.000 2.880 145 Y HA 0.363 4.914 4.550 0.000 0.000 0.329 145 Y C -0.210 175.664 175.900 -0.042 0.000 1.156 145 Y CA -0.530 57.576 58.100 0.010 0.000 1.348 145 Y CB -0.041 38.429 38.460 0.017 0.000 1.280 145 Y HN 0.325 nan 8.280 nan 0.000 0.516 146 L N 4.084 125.307 121.223 -0.001 0.000 2.313 146 L HA 0.313 4.653 4.340 0.000 0.000 0.282 146 L C -0.038 176.725 176.870 -0.178 0.000 1.092 146 L CA -0.076 54.711 54.840 -0.089 0.000 0.831 146 L CB 0.571 42.571 42.059 -0.099 0.000 1.159 146 L HN 0.436 nan 8.230 nan 0.000 0.442 147 K N 1.395 121.567 120.400 -0.381 0.000 2.221 147 K HA 0.658 4.978 4.320 0.000 0.000 0.243 147 K C 0.717 177.022 176.600 -0.491 0.000 0.968 147 K CA -0.222 55.728 56.287 -0.563 0.000 0.846 147 K CB 1.825 33.688 32.500 -1.062 0.000 1.141 147 K HN 0.681 nan 8.250 nan 0.000 0.434 148 G N 0.621 109.309 108.800 -0.188 0.000 2.176 148 G HA2 -0.235 3.726 3.960 0.000 0.000 0.253 148 G HA3 -0.235 3.726 3.960 0.000 0.000 0.253 148 G C 0.013 174.926 174.900 0.022 0.000 0.979 148 G CA -0.272 44.877 45.100 0.082 0.000 0.641 148 G HN 0.360 nan 8.290 nan 0.000 0.530 149 L N 0.372 121.565 121.223 -0.050 0.000 2.456 149 L HA 0.464 4.804 4.340 0.000 0.000 0.272 149 L C 2.068 178.899 176.870 -0.064 0.000 1.189 149 L CA 0.136 54.931 54.840 -0.074 0.000 0.846 149 L CB 0.776 42.760 42.059 -0.124 0.000 1.111 149 L HN 0.203 nan 8.230 nan 0.000 0.475 150 A N 3.083 125.859 122.820 -0.074 0.000 1.969 150 A HA -0.015 4.305 4.320 0.000 0.000 0.218 150 A C 0.799 178.341 177.584 -0.070 0.000 1.169 150 A CA 1.068 53.070 52.037 -0.059 0.000 0.635 150 A CB -0.194 18.771 19.000 -0.058 0.000 0.810 150 A HN 0.841 nan 8.150 nan 0.000 0.445 151 N N -0.368 118.271 118.700 -0.102 0.000 2.525 151 N HA 0.235 4.975 4.740 0.000 0.000 0.270 151 N C -1.913 173.523 175.510 -0.123 0.000 1.321 151 N CA -0.698 52.291 53.050 -0.101 0.000 0.797 151 N CB 0.929 39.354 38.487 -0.103 0.000 1.529 151 N HN 0.018 nan 8.380 nan 0.000 0.491 152 D N 1.088 121.427 120.400 -0.103 0.000 2.488 152 D HA 0.095 4.736 4.640 0.000 0.000 0.238 152 D C 0.461 176.665 176.300 -0.160 0.000 1.138 152 D CA 0.338 54.271 54.000 -0.111 0.000 0.873 152 D CB 0.706 41.459 40.800 -0.080 0.000 1.183 152 D HN 0.260 nan 8.370 nan 0.000 0.458 153 L N 3.889 125.000 121.223 -0.187 0.000 2.483 153 L HA 0.107 4.448 4.340 0.000 0.000 0.276 153 L C -1.611 175.122 176.870 -0.228 0.000 1.213 153 L CA -1.319 53.361 54.840 -0.265 0.000 0.843 153 L CB -0.192 41.721 42.059 -0.244 0.000 1.107 153 L HN 0.227 nan 8.230 nan 0.000 0.487 154 P HA 0.006 nan 4.420 nan 0.000 0.268 154 P C 0.772 177.995 177.300 -0.129 0.000 1.205 154 P CA -0.093 62.880 63.100 -0.211 0.000 0.771 154 P CB 0.687 32.190 31.700 -0.327 0.000 0.858 155 L N 1.952 123.143 121.223 -0.053 0.000 2.127 155 L HA -0.215 4.126 4.340 0.000 0.000 0.211 155 L C 2.421 179.295 176.870 0.007 0.000 1.089 155 L CA 1.885 56.714 54.840 -0.019 0.000 0.757 155 L CB -0.891 41.169 42.059 0.002 0.000 0.899 155 L HN 0.519 nan 8.230 nan 0.000 0.434 156 E N 0.522 120.740 120.200 0.029 0.000 2.338 156 E HA -0.179 4.171 4.350 0.000 0.000 0.197 156 E C 1.929 178.579 176.600 0.082 0.000 1.007 156 E CA 0.872 57.317 56.400 0.075 0.000 0.849 156 E CB -0.157 29.619 29.700 0.127 0.000 0.774 156 E HN 0.561 nan 8.360 nan 0.000 0.506 157 L N 1.033 122.267 121.223 0.018 0.000 2.529 157 L HA 0.098 4.438 4.340 0.000 0.000 0.223 157 L C 1.521 178.415 176.870 0.039 0.000 1.113 157 L CA 0.993 55.857 54.840 0.039 0.000 0.861 157 L CB 0.220 42.239 42.059 -0.067 0.000 1.012 157 L HN 0.254 nan 8.230 nan 0.000 0.461 158 T N -3.227 111.336 114.554 0.015 0.000 3.266 158 T HA 0.277 4.628 4.350 0.000 0.000 0.278 158 T C 0.813 175.537 174.700 0.039 0.000 1.010 158 T CA -0.285 61.825 62.100 0.016 0.000 0.909 158 T CB 0.167 69.022 68.868 -0.022 0.000 1.122 158 T HN 0.108 nan 8.240 nan 0.000 0.536 159 G N 1.396 110.234 108.800 0.063 0.000 2.484 159 G HA2 0.364 4.324 3.960 0.000 0.000 0.235 159 G HA3 0.364 4.324 3.960 0.000 0.000 0.235 159 G C 0.118 175.068 174.900 0.083 0.000 1.282 159 G CA -0.442 44.700 45.100 0.069 0.000 0.857 159 G HN 0.365 nan 8.290 nan 0.000 0.571 160 T N 4.319 118.915 114.554 0.070 0.000 2.822 160 T HA 0.168 4.518 4.350 0.000 0.000 0.288 160 T C -1.857 172.909 174.700 0.110 0.000 0.991 160 T CA -0.155 61.992 62.100 0.077 0.000 1.176 160 T CB 0.556 69.459 68.868 0.058 0.000 0.951 160 T HN 0.313 nan 8.240 nan 0.000 0.526 161 P HA 0.141 nan 4.420 nan 0.000 0.269 161 P C -0.362 177.034 177.300 0.159 0.000 1.209 161 P CA -0.500 62.732 63.100 0.220 0.000 0.776 161 P CB 0.404 32.289 31.700 0.309 0.000 0.876 162 V N 5.602 125.631 119.914 0.191 0.000 2.521 162 V HA 0.093 4.213 4.120 0.000 0.000 0.286 162 V C -1.847 174.257 176.094 0.017 0.000 1.034 162 V CA -1.191 61.161 62.300 0.087 0.000 1.045 162 V CB 0.049 31.896 31.823 0.040 0.000 0.974 162 V HN 0.579 nan 8.190 nan 0.000 0.480 163 P HA 0.099 nan 4.420 nan 0.000 0.262 163 P C -2.420 174.766 177.300 -0.190 0.000 1.182 163 P CA -0.785 62.236 63.100 -0.133 0.000 0.761 163 P CB -0.207 31.451 31.700 -0.071 0.000 0.795 164 P HA 0.044 nan 4.420 nan 0.000 0.267 164 P C -0.517 176.707 177.300 -0.125 0.000 1.209 164 P CA 0.365 63.285 63.100 -0.301 0.000 0.763 164 P CB 0.547 31.904 31.700 -0.573 0.000 0.816 165 S N 1.761 117.424 115.700 -0.061 0.000 2.625 165 S HA 0.353 4.823 4.470 0.000 0.000 0.271 165 S C 0.780 175.365 174.600 -0.026 0.000 1.161 165 S CA -0.912 57.262 58.200 -0.043 0.000 0.820 165 S CB 1.770 64.940 63.200 -0.050 0.000 1.137 165 S HN 0.242 nan 8.310 nan 0.000 0.470 166 K N 0.069 120.459 120.400 -0.017 0.000 2.209 166 K HA -0.031 4.289 4.320 0.000 0.000 0.204 166 K C -0.016 176.570 176.600 -0.023 0.000 1.048 166 K CA 1.333 57.616 56.287 -0.006 0.000 0.940 166 K CB -0.211 32.289 32.500 0.001 0.000 0.729 166 K HN 0.556 nan 8.250 nan 0.000 0.451 167 D N 1.087 121.462 120.400 -0.042 0.000 2.388 167 D HA 0.052 4.693 4.640 0.000 0.000 0.221 167 D C 0.302 176.546 176.300 -0.093 0.000 1.133 167 D CA -0.134 53.832 54.000 -0.056 0.000 0.831 167 D CB -0.094 40.679 40.800 -0.046 0.000 0.962 167 D HN 0.187 nan 8.370 nan 0.000 0.502 168 I N -0.682 119.812 120.570 -0.127 0.000 2.813 168 I HA 0.146 4.316 4.170 0.000 0.000 0.287 168 I C 0.209 176.186 176.117 -0.233 0.000 1.196 168 I CA 0.216 61.384 61.300 -0.221 0.000 1.421 168 I CB 0.616 38.389 38.000 -0.378 0.000 1.365 168 I HN -0.282 nan 8.210 nan 0.000 0.591 169 E N 4.562 124.604 120.200 -0.263 0.000 2.356 169 E HA 0.459 4.809 4.350 0.000 0.000 0.275 169 E C -2.659 173.740 176.600 -0.335 0.000 0.904 169 E CA -1.701 54.543 56.400 -0.261 0.000 0.757 169 E CB 1.667 31.262 29.700 -0.174 0.000 1.232 169 E HN 0.507 nan 8.360 nan 0.000 0.442 170 P HA 0.102 nan 4.420 nan 0.000 0.269 170 P C -0.435 176.697 177.300 -0.280 0.000 1.215 170 P CA -0.234 62.544 63.100 -0.536 0.000 0.780 170 P CB 0.402 31.464 31.700 -1.063 0.000 0.898 171 A N 4.163 126.874 122.820 -0.182 0.000 2.561 171 A HA 0.124 4.444 4.320 0.000 0.000 0.234 171 A C -1.157 176.381 177.584 -0.077 0.000 1.055 171 A CA -0.564 51.417 52.037 -0.094 0.000 0.756 171 A CB -1.189 17.787 19.000 -0.040 0.000 0.986 171 A HN 0.410 nan 8.150 nan 0.000 0.505 172 P HA -0.140 nan 4.420 nan 0.000 0.216 172 P C 0.847 178.136 177.300 -0.018 0.000 1.150 172 P CA 1.507 64.584 63.100 -0.038 0.000 0.837 172 P CB 0.163 31.845 31.700 -0.029 0.000 0.786 173 E N -0.400 119.794 120.200 -0.010 0.000 2.153 173 E HA -0.122 4.229 4.350 0.000 0.000 0.194 173 E C 2.097 178.703 176.600 0.009 0.000 0.988 173 E CA 1.470 57.872 56.400 0.002 0.000 0.811 173 E CB -0.978 28.727 29.700 0.009 0.000 0.746 173 E HN 0.190 nan 8.360 nan 0.000 0.466 174 A N 0.788 123.624 122.820 0.026 0.000 1.897 174 A HA -0.141 4.180 4.320 0.000 0.000 0.215 174 A C 2.046 179.706 177.584 0.128 0.000 1.181 174 A CA 1.406 53.497 52.037 0.091 0.000 0.620 174 A CB -0.315 18.790 19.000 0.176 0.000 0.821 174 A HN 0.096 nan 8.150 nan 0.000 0.443 175 K N -0.346 120.099 120.400 0.076 0.000 2.097 175 K HA -0.068 4.252 4.320 0.000 0.000 0.206 175 K C 1.731 178.354 176.600 0.038 0.000 1.049 175 K CA 1.187 57.519 56.287 0.076 0.000 0.933 175 K CB -0.216 32.285 32.500 0.002 0.000 0.717 175 K HN 0.401 nan 8.250 nan 0.000 0.442 176 A N 0.350 123.178 122.820 0.013 0.000 2.251 176 A HA 0.161 4.482 4.320 0.000 0.000 0.209 176 A C 0.681 178.261 177.584 -0.006 0.000 1.187 176 A CA 0.126 52.167 52.037 0.005 0.000 0.823 176 A CB -0.236 18.766 19.000 0.004 0.000 0.846 176 A HN 0.450 nan 8.150 nan 0.000 0.486 177 L N -0.894 120.305 121.223 -0.040 0.000 3.865 177 L HA -0.223 4.118 4.340 0.000 0.000 0.408 177 L C -0.251 176.600 176.870 -0.031 0.000 1.209 177 L CA 0.120 54.901 54.840 -0.099 0.000 0.940 177 L CB -2.244 39.773 42.059 -0.069 0.000 1.971 177 L HN 0.500 nan 8.230 nan 0.000 0.899 178 E N 0.351 120.542 120.200 -0.013 0.000 2.366 178 E HA 0.096 4.447 4.350 0.000 0.000 0.266 178 E C -1.244 175.367 176.600 0.017 0.000 1.051 178 E CA -1.570 54.837 56.400 0.011 0.000 0.884 178 E CB 0.654 30.361 29.700 0.012 0.000 1.006 178 E HN -0.009 nan 8.360 nan 0.000 0.417 179 P HA -0.248 nan 4.420 nan 0.000 0.216 179 P C 1.263 178.589 177.300 0.043 0.000 1.150 179 P CA 1.539 64.668 63.100 0.047 0.000 0.843 179 P CB 0.105 31.832 31.700 0.046 0.000 0.787 180 S N -1.581 114.140 115.700 0.035 0.000 2.469 180 S HA -0.029 4.441 4.470 0.000 0.000 0.238 180 S C 1.860 176.485 174.600 0.041 0.000 0.998 180 S CA 1.215 59.438 58.200 0.038 0.000 0.957 180 S CB -1.372 61.846 63.200 0.030 0.000 0.764 180 S HN 0.239 nan 8.310 nan 0.000 0.514 181 G N 0.880 109.698 108.800 0.030 0.000 3.453 181 G HA2 0.480 4.440 3.960 0.000 0.000 0.263 181 G HA3 0.480 4.440 3.960 0.000 0.000 0.263 181 G C -0.003 174.906 174.900 0.014 0.000 1.060 181 G CA 0.272 45.392 45.100 0.033 0.000 0.793 181 G HN 0.820 nan 8.290 nan 0.000 0.532 182 V N -1.359 118.562 119.914 0.012 0.000 3.078 182 V HA 0.797 4.917 4.120 0.000 0.000 0.311 182 V C -0.098 176.059 176.094 0.104 0.000 1.138 182 V CA -1.673 60.621 62.300 -0.009 0.000 1.007 182 V CB 1.884 33.625 31.823 -0.137 0.000 1.045 182 V HN 0.290 nan 8.190 nan 0.000 0.432 183 I N 0.379 121.047 120.570 0.164 0.000 2.834 183 I HA 0.636 4.806 4.170 0.000 0.000 0.305 183 I C 0.508 176.732 176.117 0.179 0.000 1.008 183 I CA -0.155 61.261 61.300 0.193 0.000 1.273 183 I CB 1.455 39.621 38.000 0.277 0.000 1.432 183 I HN 0.662 nan 8.210 nan 0.000 0.557 184 S N 3.132 118.875 115.700 0.071 0.000 2.537 184 S HA 0.004 4.475 4.470 0.000 0.000 0.286 184 S C 0.668 175.274 174.600 0.010 0.000 1.299 184 S CA 0.220 58.436 58.200 0.026 0.000 1.067 184 S CB -0.124 63.044 63.200 -0.053 0.000 0.864 184 S HN 0.871 nan 8.310 nan 0.000 0.494 185 N N 1.241 119.936 118.700 -0.008 0.000 2.721 185 N HA -0.211 4.529 4.740 0.000 0.000 0.249 185 N C -0.414 175.028 175.510 -0.114 0.000 1.072 185 N CA 0.694 53.682 53.050 -0.103 0.000 0.710 185 N CB -1.901 36.535 38.487 -0.085 0.000 0.993 185 N HN 0.730 nan 8.380 nan 0.000 0.547 186 Y N -1.426 118.877 120.300 0.005 0.000 2.903 186 Y HA 0.181 4.731 4.550 0.000 0.000 0.338 186 Y C 0.758 176.653 175.900 -0.007 0.000 1.265 186 Y CA -0.266 57.843 58.100 0.015 0.000 1.532 186 Y CB 0.017 38.480 38.460 0.005 0.000 1.293 186 Y HN 0.110 nan 8.280 nan 0.000 0.609 187 T N 5.073 119.663 114.554 0.060 0.000 2.884 187 T HA 0.244 4.594 4.350 0.000 0.000 0.298 187 T C -0.239 174.449 174.700 -0.020 0.000 0.998 187 T CA -0.337 61.736 62.100 -0.045 0.000 1.124 187 T CB 0.511 69.386 68.868 0.012 0.000 0.931 187 T HN 0.811 nan 8.240 nan 0.000 0.531 188 N N 0.000 118.632 118.700 -0.113 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 188 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667