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 3lmt_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.710 32.600 0.184 0.000 1.302 2 R N 1.064 121.614 120.500 0.082 0.000 2.670 2 R HA 0.971 5.311 4.340 0.001 0.000 0.289 2 R C -1.317 174.945 176.300 -0.063 0.000 0.965 2 R CA -1.018 54.988 56.100 -0.155 0.000 0.899 2 R CB 2.601 32.709 30.300 -0.321 0.000 1.173 2 R HN 1.141 nan 8.270 nan 0.000 0.456 3 V N 2.845 122.670 119.914 -0.148 0.000 2.888 3 V HA 0.467 4.587 4.120 0.001 0.000 0.309 3 V C -1.364 174.751 176.094 0.034 0.000 1.114 3 V CA -0.673 61.632 62.300 0.008 0.000 0.940 3 V CB 2.463 34.316 31.823 0.049 0.000 1.021 3 V HN 0.471 nan 8.190 nan 0.000 0.426 4 V N 7.669 127.697 119.914 0.189 0.000 2.357 4 V HA 0.535 4.655 4.120 0.001 0.000 0.284 4 V C -0.132 176.112 176.094 0.250 0.000 1.018 4 V CA -0.356 62.092 62.300 0.245 0.000 0.841 4 V CB 1.463 33.438 31.823 0.253 0.000 0.991 4 V HN 0.690 nan 8.190 nan 0.000 0.437 5 I N 5.020 125.685 120.570 0.157 0.000 2.336 5 I HA 0.440 4.611 4.170 0.001 0.000 0.292 5 I C -0.156 176.020 176.117 0.099 0.000 0.991 5 I CA -0.424 60.940 61.300 0.106 0.000 1.227 5 I CB 1.376 39.409 38.000 0.054 0.000 1.366 5 I HN 0.444 nan 8.210 nan 0.000 0.466 6 Q N 5.857 125.715 119.800 0.096 0.000 2.316 6 Q HA 0.434 4.774 4.340 0.001 0.000 0.264 6 Q C -0.603 175.405 176.000 0.013 0.000 0.987 6 Q CA -0.772 55.077 55.803 0.076 0.000 0.852 6 Q CB 2.892 31.718 28.738 0.146 0.000 1.287 6 Q HN 0.536 nan 8.270 nan 0.000 0.448 7 R N 1.412 121.889 120.500 -0.040 0.000 2.340 7 R HA 0.434 4.775 4.340 0.001 0.000 0.300 7 R C -0.353 175.949 176.300 0.004 0.000 1.069 7 R CA -0.215 55.832 56.100 -0.087 0.000 0.984 7 R CB 0.563 30.700 30.300 -0.272 0.000 1.003 7 R HN 0.480 nan 8.270 nan 0.000 0.459 8 V N 1.192 121.146 119.914 0.067 0.000 3.007 8 V HA 0.405 4.525 4.120 0.001 0.000 0.311 8 V C 0.153 176.263 176.094 0.027 0.000 1.120 8 V CA -0.887 61.438 62.300 0.041 0.000 0.980 8 V CB 2.384 34.220 31.823 0.021 0.000 1.033 8 V HN 0.802 nan 8.190 nan 0.000 0.429 9 K N 2.120 122.519 120.400 -0.002 0.000 2.418 9 K HA 0.468 4.788 4.320 0.001 0.000 0.195 9 K C 0.670 177.231 176.600 -0.065 0.000 1.035 9 K CA 0.965 57.225 56.287 -0.044 0.000 1.003 9 K CB 0.613 33.100 32.500 -0.022 0.000 0.793 9 K HN 1.215 nan 8.250 nan 0.000 0.494 10 G N 0.055 108.831 108.800 -0.041 0.000 2.355 10 G HA2 0.502 4.462 3.960 0.001 0.000 0.296 10 G HA3 0.502 4.462 3.960 0.001 0.000 0.296 10 G C -2.005 172.880 174.900 -0.025 0.000 1.507 10 G CA -0.392 44.682 45.100 -0.042 0.000 0.823 10 G HN 0.113 nan 8.290 nan 0.000 0.569 11 A N -0.019 122.784 122.820 -0.029 0.000 2.517 11 A HA 0.801 5.121 4.320 0.001 0.000 0.297 11 A C -1.125 176.446 177.584 -0.023 0.000 1.050 11 A CA -0.516 51.507 52.037 -0.023 0.000 0.694 11 A CB 1.160 20.137 19.000 -0.038 0.000 1.277 11 A HN 1.019 nan 8.150 nan 0.000 0.400 12 I N 2.630 123.192 120.570 -0.013 0.000 2.410 12 I HA 0.370 4.540 4.170 0.001 0.000 0.286 12 I C -0.777 175.335 176.117 -0.008 0.000 1.009 12 I CA -0.428 60.866 61.300 -0.010 0.000 1.111 12 I CB 1.717 39.715 38.000 -0.004 0.000 1.262 12 I HN 0.626 nan 8.210 nan 0.000 0.443 13 L N 6.321 127.537 121.223 -0.012 0.000 2.272 13 L HA 0.536 4.876 4.340 0.001 0.000 0.289 13 L C -0.346 176.523 176.870 -0.003 0.000 1.032 13 L CA 0.218 55.050 54.840 -0.014 0.000 0.810 13 L CB 1.107 43.153 42.059 -0.021 0.000 1.205 13 L HN 0.592 nan 8.230 nan 0.000 0.422 14 S N 3.835 119.535 115.700 -0.000 0.000 2.607 14 S HA 0.829 5.300 4.470 0.001 0.000 0.303 14 S C -0.728 173.889 174.600 0.029 0.000 1.086 14 S CA -0.625 57.588 58.200 0.021 0.000 0.995 14 S CB 2.127 65.348 63.200 0.035 0.000 1.084 14 S HN 0.586 nan 8.310 nan 0.000 0.507 15 V N -2.445 117.503 119.914 0.056 0.000 3.181 15 V HA 0.970 5.090 4.120 0.001 0.000 0.308 15 V C -0.121 176.039 176.094 0.110 0.000 1.214 15 V CA -1.470 60.886 62.300 0.093 0.000 1.053 15 V CB 1.013 32.877 31.823 0.068 0.000 1.069 15 V HN 1.076 nan 8.190 nan 0.000 0.441 16 R N 0.841 121.426 120.500 0.140 0.000 2.421 16 R HA 0.682 5.023 4.340 0.001 0.000 0.305 16 R C 0.523 176.858 176.300 0.058 0.000 1.039 16 R CA 0.454 56.608 56.100 0.090 0.000 1.003 16 R CB -1.041 29.301 30.300 0.070 0.000 0.959 16 R HN 1.959 nan 8.270 nan 0.000 0.427 26 E N 1.429 121.638 120.200 0.016 0.000 2.489 26 E HA 0.456 4.806 4.350 0.001 0.000 0.193 26 E C 0.475 177.095 176.600 0.032 0.000 1.057 26 E CA 0.853 57.263 56.400 0.016 0.000 0.866 26 E CB -0.162 29.540 29.700 0.004 0.000 0.916 26 E HN 0.589 nan 8.360 nan 0.000 0.500 27 L N 0.536 121.782 121.223 0.039 0.000 2.356 27 L HA 0.658 4.998 4.340 0.001 0.000 0.277 27 L C 0.036 176.931 176.870 0.041 0.000 0.996 27 L CA -0.861 54.011 54.840 0.054 0.000 0.822 27 L CB 2.266 44.366 42.059 0.068 0.000 1.256 27 L HN 0.254 nan 8.230 nan 0.000 0.413 28 E N 4.718 124.943 120.200 0.042 0.000 2.151 28 E HA 0.525 4.875 4.350 0.001 0.000 0.275 28 E C -0.385 176.233 176.600 0.030 0.000 0.936 28 E CA -0.690 55.729 56.400 0.032 0.000 0.777 28 E CB 1.593 31.311 29.700 0.030 0.000 1.108 28 E HN 0.557 nan 8.360 nan 0.000 0.401 29 I N 3.006 123.589 120.570 0.022 0.000 2.668 29 I HA 0.075 4.246 4.170 0.001 0.000 0.285 29 I C 1.333 177.459 176.117 0.015 0.000 1.168 29 I CA 0.646 61.956 61.300 0.016 0.000 1.424 29 I CB 0.485 38.491 38.000 0.010 0.000 1.377 29 I HN 0.849 nan 8.210 nan 0.000 0.560 30 I N 2.177 122.755 120.570 0.014 0.000 4.456 30 I HA 0.229 4.399 4.170 0.001 0.000 0.329 30 I C 0.444 176.567 176.117 0.010 0.000 1.313 30 I CA -0.078 61.231 61.300 0.015 0.000 1.205 30 I CB 0.713 38.727 38.000 0.024 0.000 1.179 30 I HN 0.549 nan 8.210 nan 0.000 0.419 31 S N 0.334 116.036 115.700 0.003 0.000 2.556 31 S HA 0.704 5.175 4.470 0.001 0.000 0.271 31 S C -0.887 173.705 174.600 -0.014 0.000 1.135 31 S CA -0.467 57.730 58.200 -0.006 0.000 0.858 31 S CB 2.750 65.947 63.200 -0.006 0.000 1.114 31 S HN 0.395 nan 8.310 nan 0.000 0.468 32 E N 0.988 121.176 120.200 -0.020 0.000 2.354 32 E HA 0.603 4.954 4.350 0.001 0.000 0.283 32 E C -1.497 175.084 176.600 -0.032 0.000 0.938 32 E CA -0.870 55.516 56.400 -0.024 0.000 0.777 32 E CB 1.630 31.320 29.700 -0.018 0.000 1.222 32 E HN 0.908 nan 8.360 nan 0.000 0.423 33 I N 0.516 121.063 120.570 -0.038 0.000 2.865 33 I HA 0.581 4.751 4.170 0.001 0.000 0.302 33 I C -0.246 175.839 176.117 -0.053 0.000 1.140 33 I CA -0.915 60.358 61.300 -0.045 0.000 1.021 33 I CB 2.079 40.050 38.000 -0.048 0.000 1.233 33 I HN 0.360 nan 8.210 nan 0.000 0.427 34 K N 2.803 123.161 120.400 -0.069 0.000 3.336 34 K HA 0.317 4.638 4.320 0.001 0.000 0.260 34 K C -0.218 176.284 176.600 -0.162 0.000 1.053 34 K CA -0.607 55.622 56.287 -0.097 0.000 1.662 34 K CB -0.245 32.199 32.500 -0.094 0.000 2.392 34 K HN 0.616 nan 8.250 nan 0.000 0.748 35 N N 0.123 118.638 118.700 -0.309 0.000 2.454 35 N HA 0.283 5.023 4.740 0.001 0.000 0.254 35 N C 0.293 175.478 175.510 -0.542 0.000 1.228 35 N CA 0.843 53.549 53.050 -0.572 0.000 0.900 35 N CB 0.714 38.474 38.487 -1.212 0.000 1.089 35 N HN 0.713 nan 8.380 nan 0.000 0.449 36 G N -0.410 108.273 108.800 -0.195 0.000 2.373 36 G HA2 0.204 4.165 3.960 0.001 0.000 0.250 36 G HA3 0.204 4.165 3.960 0.001 0.000 0.250 36 G C -1.920 173.182 174.900 0.338 0.000 1.304 36 G CA -0.918 44.281 45.100 0.165 0.000 0.948 36 G HN 0.407 nan 8.290 nan 0.000 0.474 37 L N 0.575 121.942 121.223 0.241 0.000 2.362 37 L HA 0.730 5.070 4.340 0.001 0.000 0.271 37 L C -0.259 176.611 176.870 -0.000 0.000 1.002 37 L CA -0.869 54.050 54.840 0.132 0.000 0.818 37 L CB 2.214 44.361 42.059 0.146 0.000 1.298 37 L HN 0.639 nan 8.230 nan 0.000 0.420 38 I N 1.765 122.302 120.570 -0.056 0.000 2.359 38 I HA 0.416 4.586 4.170 0.001 0.000 0.294 38 I C -0.970 175.003 176.117 -0.240 0.000 0.987 38 I CA -0.182 60.996 61.300 -0.204 0.000 1.225 38 I CB 0.985 38.820 38.000 -0.275 0.000 1.366 38 I HN 0.645 nan 8.210 nan 0.000 0.466 39 C N 7.336 126.456 119.300 -0.301 0.000 2.316 39 C HA 0.445 4.905 4.460 0.001 0.000 0.324 39 C C -0.421 174.440 174.990 -0.215 0.000 1.226 39 C CA -0.763 58.159 59.018 -0.160 0.000 1.450 39 C CB -0.287 27.425 27.740 -0.047 0.000 2.123 39 C HN 0.546 nan 8.230 nan 0.000 0.454 40 F N 3.294 123.275 119.950 0.052 0.000 2.421 40 F HA 0.408 4.935 4.527 0.000 0.000 0.358 40 F C 0.446 176.298 175.800 0.087 0.000 1.115 40 F CA -0.237 57.796 58.000 0.054 0.000 1.160 40 F CB 0.420 39.430 39.000 0.016 0.000 1.123 40 F HN 0.401 nan 8.300 nan 0.000 0.508 41 L N 3.714 125.102 121.223 0.275 0.000 2.280 41 L HA 0.639 4.979 4.340 0.001 0.000 0.287 41 L C 0.115 177.170 176.870 0.308 0.000 1.023 41 L CA -0.407 54.604 54.840 0.285 0.000 0.819 41 L CB 0.988 43.265 42.059 0.362 0.000 1.212 41 L HN 0.731 nan 8.230 nan 0.000 0.420 42 G N 5.920 114.891 108.800 0.285 0.000 2.368 42 G HA2 0.577 4.537 3.960 0.001 0.000 0.320 42 G HA3 0.577 4.537 3.960 0.001 0.000 0.320 42 G C -0.743 174.576 174.900 0.698 0.000 1.158 42 G CA -0.468 44.881 45.100 0.415 0.000 0.912 42 G HN 0.561 nan 8.290 nan 0.000 0.456 43 I N 2.738 123.704 120.570 0.660 0.000 2.339 43 I HA 0.225 4.395 4.170 0.001 0.000 0.290 43 I C 0.397 176.592 176.117 0.128 0.000 0.994 43 I CA -0.956 60.635 61.300 0.485 0.000 1.191 43 I CB 1.351 39.622 38.000 0.452 0.000 1.343 43 I HN 0.456 nan 8.210 nan 0.000 0.458 44 H N 6.047 125.018 119.070 -0.165 0.000 2.551 44 H HA 0.203 4.759 4.556 0.000 0.000 0.358 44 H C 0.907 176.086 175.328 -0.249 0.000 1.151 44 H CA 0.408 56.116 56.048 -0.567 0.000 1.374 44 H CB 1.513 31.129 29.762 -0.243 0.000 1.473 44 H HN 0.731 nan 8.280 nan 0.000 0.574 45 K N 3.217 123.332 120.400 -0.476 0.000 2.209 45 K HA -0.103 4.217 4.320 0.001 0.000 0.204 45 K C 1.045 177.656 176.600 0.018 0.000 1.048 45 K CA 1.632 57.800 56.287 -0.199 0.000 0.940 45 K CB -0.226 32.120 32.500 -0.257 0.000 0.729 45 K HN 0.667 nan 8.250 nan 0.000 0.451 46 N N 1.279 120.185 118.700 0.343 0.000 2.279 46 N HA 0.069 4.809 4.740 0.001 0.000 0.226 46 N C -1.019 174.554 175.510 0.106 0.000 1.126 46 N CA -0.251 52.895 53.050 0.160 0.000 0.846 46 N CB 0.426 38.977 38.487 0.106 0.000 1.050 46 N HN 0.399 nan 8.380 nan 0.000 0.502 47 D N 1.039 121.493 120.400 0.090 0.000 2.382 47 D HA 0.094 4.734 4.640 0.001 0.000 0.245 47 D C 0.893 177.194 176.300 0.002 0.000 1.120 47 D CA 0.443 54.486 54.000 0.071 0.000 0.890 47 D CB 1.255 42.094 40.800 0.065 0.000 1.201 47 D HN 0.210 nan 8.370 nan 0.000 0.433 48 T N -1.397 113.259 114.554 0.170 0.000 2.938 48 T HA 0.161 4.511 4.350 0.001 0.000 0.285 48 T C 1.111 176.105 174.700 0.490 0.000 1.028 48 T CA -0.948 61.309 62.100 0.262 0.000 1.005 48 T CB 0.984 69.964 68.868 0.186 0.000 1.157 48 T HN 0.561 nan 8.240 nan 0.000 0.550 49 W N 0.822 122.292 121.300 0.283 0.000 2.392 49 W HA -0.085 4.576 4.660 0.002 0.000 0.279 49 W C 2.168 178.767 176.519 0.134 0.000 1.225 49 W CA 1.712 59.190 57.345 0.222 0.000 1.233 49 W CB -0.416 29.120 29.460 0.128 0.000 1.122 49 W HN 1.040 nan 8.180 nan 0.000 0.561 50 E N 0.840 121.112 120.200 0.121 0.000 2.110 50 E HA -0.251 4.100 4.350 0.001 0.000 0.193 50 E C 1.425 177.999 176.600 -0.044 0.000 0.988 50 E CA 1.790 58.187 56.400 -0.006 0.000 0.804 50 E CB -1.066 28.667 29.700 0.056 0.000 0.745 50 E HN 0.377 nan 8.360 nan 0.000 0.458 51 D N 0.116 120.540 120.400 0.041 0.000 2.097 51 D HA -0.077 4.563 4.640 0.001 0.000 0.195 51 D C 2.373 178.666 176.300 -0.012 0.000 0.989 51 D CA 1.600 55.632 54.000 0.054 0.000 0.827 51 D CB -0.300 40.584 40.800 0.139 0.000 0.966 51 D HN 0.476 nan 8.370 nan 0.000 0.456 52 A N 1.496 124.249 122.820 -0.112 0.000 1.883 52 A HA -0.173 4.147 4.320 0.001 0.000 0.217 52 A C 2.458 179.722 177.584 -0.532 0.000 1.186 52 A CA 1.108 52.911 52.037 -0.390 0.000 0.624 52 A CB -0.946 17.558 19.000 -0.827 0.000 0.822 52 A HN 0.175 nan 8.150 nan 0.000 0.444 53 L N -2.364 118.468 121.223 -0.652 0.000 2.042 53 L HA -0.222 4.119 4.340 0.001 0.000 0.210 53 L C 2.610 179.324 176.870 -0.260 0.000 1.076 53 L CA 1.931 56.461 54.840 -0.516 0.000 0.749 53 L CB -0.694 41.101 42.059 -0.440 0.000 0.893 53 L HN 0.591 nan 8.230 nan 0.000 0.432 54 Y N 0.612 120.764 120.300 -0.247 0.000 2.145 54 Y HA -0.285 4.264 4.550 -0.000 0.000 0.286 54 Y C 2.546 178.355 175.900 -0.152 0.000 1.145 54 Y CA 1.513 59.518 58.100 -0.158 0.000 1.148 54 Y CB 0.020 38.416 38.460 -0.107 0.000 0.981 54 Y HN -0.037 nan 8.280 nan 0.000 0.507 55 I N 0.424 120.976 120.570 -0.030 0.000 2.127 55 I HA -0.350 3.820 4.170 0.001 0.000 0.241 55 I C 2.473 178.491 176.117 -0.165 0.000 1.075 55 I CA 1.734 62.994 61.300 -0.067 0.000 1.334 55 I CB -1.362 36.634 38.000 -0.006 0.000 1.040 55 I HN 0.343 nan 8.210 nan 0.000 0.405 56 I N 0.132 120.485 120.570 -0.361 0.000 2.163 56 I HA -0.328 3.842 4.170 0.001 0.000 0.243 56 I C 2.772 178.711 176.117 -0.297 0.000 1.085 56 I CA 1.360 62.301 61.300 -0.598 0.000 1.347 56 I CB -0.413 37.035 38.000 -0.922 0.000 1.044 56 I HN 0.149 nan 8.210 nan 0.000 0.408 57 R N 0.811 121.137 120.500 -0.289 0.000 2.081 57 R HA -0.133 4.208 4.340 0.001 0.000 0.235 57 R C 2.358 178.533 176.300 -0.209 0.000 1.131 57 R CA 1.232 57.194 56.100 -0.229 0.000 0.960 57 R CB -0.088 30.068 30.300 -0.239 0.000 0.856 57 R HN 0.124 nan 8.270 nan 0.000 0.436 58 K N -0.033 120.193 120.400 -0.290 0.000 2.026 58 K HA -0.122 4.198 4.320 0.001 0.000 0.208 58 K C 2.198 178.755 176.600 -0.071 0.000 1.048 58 K CA 1.408 57.554 56.287 -0.234 0.000 0.929 58 K CB -0.734 31.572 32.500 -0.322 0.000 0.713 58 K HN 0.260 nan 8.250 nan 0.000 0.439 59 C N 1.000 120.304 119.300 0.006 0.000 2.413 59 C HA -0.077 4.383 4.460 0.001 0.000 0.276 59 C C 2.848 177.914 174.990 0.126 0.000 1.236 59 C CA 0.581 59.672 59.018 0.121 0.000 1.735 59 C CB -1.001 26.919 27.740 0.299 0.000 2.031 59 C HN 0.379 nan 8.230 nan 0.000 0.474 60 L N 0.743 122.029 121.223 0.105 0.000 2.201 60 L HA -0.076 4.264 4.340 0.001 0.000 0.212 60 L C 1.925 178.783 176.870 -0.020 0.000 1.105 60 L CA 1.299 56.156 54.840 0.028 0.000 0.775 60 L CB -0.470 41.583 42.059 -0.009 0.000 0.913 60 L HN 0.514 nan 8.230 nan 0.000 0.440 61 N N -0.850 117.839 118.700 -0.018 0.000 2.181 61 N HA 0.192 4.933 4.740 0.001 0.000 0.207 61 N C 0.385 175.905 175.510 0.015 0.000 1.182 61 N CA -0.080 52.957 53.050 -0.022 0.000 0.893 61 N CB 1.014 39.466 38.487 -0.059 0.000 1.032 61 N HN 0.185 nan 8.380 nan 0.000 0.513 62 L N 2.030 123.270 121.223 0.029 0.000 2.540 62 L HA 0.044 4.384 4.340 0.001 0.000 0.276 62 L C 0.539 177.480 176.870 0.118 0.000 1.212 62 L CA 0.319 55.186 54.840 0.046 0.000 0.893 62 L CB 0.412 42.487 42.059 0.026 0.000 1.138 62 L HN -0.176 nan 8.230 nan 0.000 0.491 63 R N 5.299 125.880 120.500 0.136 0.000 2.870 63 R HA 0.217 4.557 4.340 0.001 0.000 0.254 63 R C 0.280 176.741 176.300 0.268 0.000 1.392 63 R CA -0.088 56.133 56.100 0.201 0.000 1.322 63 R CB 0.175 30.577 30.300 0.170 0.000 1.205 63 R HN 0.615 nan 8.270 nan 0.000 0.597 64 L N 0.423 121.747 121.223 0.168 0.000 2.693 64 L HA 0.301 4.642 4.340 0.001 0.000 0.235 64 L C 0.160 176.792 176.870 -0.396 0.000 1.127 64 L CA -0.158 54.653 54.840 -0.049 0.000 0.914 64 L CB 0.276 42.132 42.059 -0.337 0.000 1.193 64 L HN 0.403 nan 8.230 nan 0.000 0.502 65 W N 0.507 121.782 121.300 -0.042 0.000 2.689 65 W HA 0.349 5.014 4.660 0.007 0.000 0.340 65 W C -0.124 176.297 176.519 -0.163 0.000 1.060 65 W CA -0.905 56.373 57.345 -0.111 0.000 1.218 65 W CB 1.250 30.701 29.460 -0.014 0.000 1.410 65 W HN -0.104 nan 8.180 nan 0.000 0.528 66 N N 1.700 120.403 118.700 0.005 0.000 2.399 66 N HA 0.009 4.750 4.740 0.001 0.000 0.250 66 N C -0.458 175.061 175.510 0.015 0.000 1.272 66 N CA 0.269 53.284 53.050 -0.057 0.000 0.928 66 N CB 0.420 38.842 38.487 -0.108 0.000 1.158 66 N HN 0.336 nan 8.380 nan 0.000 0.463 67 N N -0.186 118.511 118.700 -0.005 0.000 2.707 67 N HA 0.231 4.971 4.740 0.001 0.000 0.249 67 N C -1.769 173.735 175.510 -0.009 0.000 1.299 67 N CA 0.313 53.360 53.050 -0.005 0.000 0.769 67 N CB -0.051 38.434 38.487 -0.004 0.000 1.236 67 N HN 0.606 nan 8.380 nan 0.000 0.524 68 D N 1.274 121.668 120.400 -0.011 0.000 4.075 68 D HA -0.075 4.565 4.640 0.001 0.000 0.228 68 D C 0.950 177.246 176.300 -0.006 0.000 1.057 68 D CA 1.741 55.735 54.000 -0.009 0.000 1.199 68 D CB -2.353 38.442 40.800 -0.009 0.000 0.777 68 D HN 1.482 nan 8.370 nan 0.000 0.388 69 N N -2.271 116.424 118.700 -0.008 0.000 2.853 69 N HA 0.129 4.869 4.740 0.001 0.000 0.239 69 N C 1.175 176.687 175.510 0.003 0.000 0.967 69 N CA 3.358 56.406 53.050 -0.003 0.000 0.973 69 N CB -2.222 36.266 38.487 0.002 0.000 1.104 69 N HN 2.568 nan 8.380 nan 0.000 0.602 70 K N 0.587 120.988 120.400 0.002 0.000 2.159 70 K HA 0.768 5.089 4.320 0.001 0.000 0.266 70 K C 0.572 177.169 176.600 -0.005 0.000 0.975 70 K CA 0.305 56.600 56.287 0.014 0.000 0.865 70 K CB 0.862 33.375 32.500 0.022 0.000 1.087 70 K HN 1.493 nan 8.250 nan 0.000 0.446 71 T N -2.440 112.124 114.554 0.016 0.000 2.912 71 T HA 0.540 4.891 4.350 0.001 0.000 0.288 71 T C -0.366 174.373 174.700 0.065 0.000 1.030 71 T CA -0.386 61.666 62.100 -0.079 0.000 1.020 71 T CB 0.241 69.052 68.868 -0.096 0.000 1.056 71 T HN 1.045 nan 8.240 nan 0.000 0.480 72 W N 0.741 122.056 121.300 0.025 0.000 6.486 72 W HA -0.148 4.505 4.660 -0.011 0.000 0.411 72 W C 0.395 176.933 176.519 0.032 0.000 1.595 72 W CA 0.797 58.153 57.345 0.017 0.000 1.075 72 W CB -1.827 27.631 29.460 -0.003 0.000 2.798 72 W HN 0.952 nan 8.180 nan 0.000 1.534 73 D N -0.281 120.208 120.400 0.147 0.000 2.470 73 D HA 0.030 4.671 4.640 0.001 0.000 0.238 73 D C 0.902 177.265 176.300 0.105 0.000 1.054 73 D CA 0.966 55.033 54.000 0.112 0.000 0.896 73 D CB 0.417 41.255 40.800 0.064 0.000 1.118 73 D HN -0.223 nan 8.370 nan 0.000 0.497 74 K N 1.169 121.650 120.400 0.136 0.000 2.203 74 K HA 0.365 4.686 4.320 0.001 0.000 0.251 74 K C -0.277 176.477 176.600 0.257 0.000 0.944 74 K CA -0.716 55.647 56.287 0.127 0.000 0.829 74 K CB 1.626 34.160 32.500 0.056 0.000 1.125 74 K HN 0.182 nan 8.250 nan 0.000 0.430 75 N N -0.913 117.884 118.700 0.162 0.000 2.491 75 N HA 0.119 4.859 4.740 0.001 0.000 0.279 75 N C 0.902 176.484 175.510 0.120 0.000 1.236 75 N CA -0.764 52.437 53.050 0.252 0.000 0.982 75 N CB 0.088 38.637 38.487 0.103 0.000 1.194 75 N HN 0.110 nan 8.380 nan 0.000 0.582 76 V N -0.006 120.058 119.914 0.251 0.000 2.380 76 V HA -0.264 3.856 4.120 0.001 0.000 0.251 76 V C 1.894 177.825 176.094 -0.273 0.000 1.063 76 V CA 2.008 64.263 62.300 -0.075 0.000 1.055 76 V CB -0.681 31.265 31.823 0.206 0.000 0.657 76 V HN 0.698 nan 8.190 nan 0.000 0.455 77 K N -0.622 119.580 120.400 -0.330 0.000 2.062 77 K HA -0.117 4.204 4.320 0.001 0.000 0.205 77 K C 1.829 178.289 176.600 -0.234 0.000 1.051 77 K CA 1.482 57.510 56.287 -0.431 0.000 0.941 77 K CB -0.364 31.811 32.500 -0.542 0.000 0.719 77 K HN 0.468 nan 8.250 nan 0.000 0.440 78 D N 0.977 121.252 120.400 -0.208 0.000 2.271 78 D HA -0.165 4.476 4.640 0.001 0.000 0.207 78 D C 1.388 177.521 176.300 -0.278 0.000 0.983 78 D CA 1.193 55.083 54.000 -0.184 0.000 0.878 78 D CB 0.047 40.767 40.800 -0.133 0.000 0.920 78 D HN 0.221 nan 8.370 nan 0.000 0.479 79 L N -0.290 120.653 121.223 -0.465 0.000 2.766 79 L HA 0.177 4.517 4.340 0.001 0.000 0.242 79 L C 0.279 176.783 176.870 -0.610 0.000 1.136 79 L CA -0.151 54.240 54.840 -0.749 0.000 0.933 79 L CB 0.118 41.254 42.059 -1.538 0.000 1.241 79 L HN -0.155 nan 8.230 nan 0.000 0.522 80 N N -1.458 117.089 118.700 -0.255 0.000 2.778 80 N HA -0.225 4.516 4.740 0.001 0.000 0.249 80 N C -0.116 175.472 175.510 0.131 0.000 1.069 80 N CA 0.879 53.936 53.050 0.012 0.000 0.831 80 N CB -1.139 37.331 38.487 -0.028 0.000 1.142 80 N HN 0.233 nan 8.380 nan 0.000 0.573 81 Y N 1.451 121.711 120.300 -0.067 0.000 2.279 81 Y HA 0.209 4.759 4.550 0.001 0.000 0.350 81 Y C 1.539 177.476 175.900 0.061 0.000 1.288 81 Y CA -0.205 57.837 58.100 -0.097 0.000 1.547 81 Y CB 0.337 38.602 38.460 -0.325 0.000 1.381 81 Y HN 0.002 nan 8.280 nan 0.000 0.630 82 E N 0.054 120.367 120.200 0.188 0.000 2.232 82 E HA 0.605 4.956 4.350 0.001 0.000 0.264 82 E C -1.521 175.140 176.600 0.102 0.000 0.973 82 E CA -0.836 55.631 56.400 0.112 0.000 0.849 82 E CB 1.486 31.194 29.700 0.014 0.000 1.198 82 E HN 0.212 nan 8.360 nan 0.000 0.407 83 L N 1.585 122.827 121.223 0.032 0.000 2.386 83 L HA 0.387 4.728 4.340 0.001 0.000 0.271 83 L C -1.394 175.400 176.870 -0.126 0.000 0.993 83 L CA -0.634 54.173 54.840 -0.056 0.000 0.819 83 L CB 1.555 43.522 42.059 -0.153 0.000 1.294 83 L HN 0.327 nan 8.230 nan 0.000 0.414 84 L N 4.829 125.968 121.223 -0.140 0.000 2.319 84 L HA 0.629 4.969 4.340 0.001 0.000 0.281 84 L C -1.063 175.689 176.870 -0.197 0.000 1.005 84 L CA -0.210 54.540 54.840 -0.150 0.000 0.828 84 L CB 0.939 42.919 42.059 -0.132 0.000 1.227 84 L HN 0.301 nan 8.230 nan 0.000 0.415 85 I N 6.731 127.205 120.570 -0.160 0.000 2.330 85 I HA 0.395 4.565 4.170 0.001 0.000 0.289 85 I C -0.344 175.814 176.117 0.068 0.000 1.001 85 I CA -0.589 60.653 61.300 -0.096 0.000 1.193 85 I CB 1.391 39.313 38.000 -0.130 0.000 1.345 85 I HN 0.236 nan 8.210 nan 0.000 0.461 86 V N 5.402 125.319 119.914 0.006 0.000 2.448 86 V HA 0.325 4.445 4.120 0.001 0.000 0.295 86 V C 0.544 176.725 176.094 0.145 0.000 1.025 86 V CA -0.762 61.569 62.300 0.051 0.000 0.859 86 V CB 1.828 33.601 31.823 -0.084 0.000 0.988 86 V HN 0.894 nan 8.190 nan 0.000 0.431 87 S N 3.787 119.524 115.700 0.061 0.000 2.562 87 S HA 0.418 4.889 4.470 0.001 0.000 0.281 87 S C -0.280 174.338 174.600 0.030 0.000 1.333 87 S CA -0.292 57.927 58.200 0.032 0.000 1.052 87 S CB 1.159 64.192 63.200 -0.280 0.000 0.884 87 S HN 0.788 nan 8.310 nan 0.000 0.506 88 Q N 2.038 121.908 119.800 0.116 0.000 3.147 88 Q HA 0.317 4.658 4.340 0.001 0.000 0.224 88 Q C -0.187 175.830 176.000 0.027 0.000 0.901 88 Q CA -0.704 55.121 55.803 0.036 0.000 0.729 88 Q CB 0.008 28.815 28.738 0.116 0.000 1.363 88 Q HN 0.769 nan 8.270 nan 0.000 0.467 89 F N 0.649 120.596 119.950 -0.004 0.000 2.365 89 F HA 0.019 4.548 4.527 0.004 0.000 0.300 89 F C 1.580 177.424 175.800 0.073 0.000 1.090 89 F CA 1.388 59.424 58.000 0.060 0.000 1.408 89 F CB -0.724 38.228 39.000 -0.080 0.000 1.060 89 F HN 0.415 nan 8.300 nan 0.000 0.534 90 T N -0.961 113.054 114.554 -0.898 0.000 2.929 90 T HA -0.127 4.223 4.350 0.001 0.000 0.271 90 T C 1.837 176.540 174.700 0.005 0.000 1.085 90 T CA 1.312 63.106 62.100 -0.510 0.000 1.125 90 T CB -1.044 67.489 68.868 -0.559 0.000 0.874 90 T HN 0.529 nan 8.240 nan 0.000 0.494 91 L N -0.857 120.330 121.223 -0.059 0.000 2.261 91 L HA 0.059 4.399 4.340 0.001 0.000 0.216 91 L C 1.181 177.929 176.870 -0.203 0.000 1.114 91 L CA 1.050 55.813 54.840 -0.128 0.000 0.777 91 L CB -0.466 41.471 42.059 -0.203 0.000 0.910 91 L HN 0.277 nan 8.230 nan 0.000 0.440 92 F N -0.215 119.883 119.950 0.247 0.000 2.819 92 F HA 0.248 4.777 4.527 0.004 0.000 0.294 92 F C 1.451 177.436 175.800 0.309 0.000 1.166 92 F CA -0.641 57.522 58.000 0.271 0.000 1.374 92 F CB -0.236 38.923 39.000 0.266 0.000 0.956 92 F HN -0.157 nan 8.300 nan 0.000 0.509 93 G N 1.244 110.263 108.800 0.365 0.000 2.372 93 G HA2 -0.040 3.921 3.960 0.001 0.000 0.286 93 G HA3 -0.040 3.921 3.960 0.001 0.000 0.286 93 G C -0.086 174.780 174.900 -0.056 0.000 1.153 93 G CA -0.416 44.717 45.100 0.055 0.000 0.985 93 G HN 0.159 nan 8.290 nan 0.000 0.429 94 N N 1.802 120.421 118.700 -0.136 0.000 2.442 94 N HA 0.092 4.833 4.740 0.001 0.000 0.265 94 N C 1.079 176.518 175.510 -0.117 0.000 1.138 94 N CA 0.224 53.231 53.050 -0.072 0.000 0.956 94 N CB 1.135 39.594 38.487 -0.047 0.000 1.067 94 N HN 0.452 nan 8.380 nan 0.000 0.474 95 T N 0.114 114.625 114.554 -0.071 0.000 3.043 95 T HA 0.207 4.557 4.350 0.001 0.000 0.272 95 T C 1.259 175.931 174.700 -0.046 0.000 0.990 95 T CA -0.201 61.858 62.100 -0.069 0.000 0.897 95 T CB 0.267 69.099 68.868 -0.061 0.000 1.111 95 T HN 0.351 nan 8.240 nan 0.000 0.529 96 K N 1.928 122.308 120.400 -0.034 0.000 2.097 96 K HA -0.043 4.277 4.320 0.001 0.000 0.206 96 K C 0.828 177.415 176.600 -0.022 0.000 1.049 96 K CA 1.172 57.447 56.287 -0.021 0.000 0.933 96 K CB -0.040 32.455 32.500 -0.008 0.000 0.717 96 K HN 0.354 nan 8.250 nan 0.000 0.442 97 K N -0.256 120.129 120.400 -0.026 0.000 2.832 97 K HA 0.369 4.690 4.320 0.001 0.000 0.211 97 K C -0.108 176.476 176.600 -0.026 0.000 1.112 97 K CA -0.327 55.947 56.287 -0.022 0.000 1.108 97 K CB 1.274 33.763 32.500 -0.018 0.000 0.899 97 K HN 0.158 nan 8.250 nan 0.000 0.464 98 G N 1.153 109.935 108.800 -0.029 0.000 2.369 98 G HA2 -0.112 3.848 3.960 0.001 0.000 0.295 98 G HA3 -0.112 3.848 3.960 0.001 0.000 0.295 98 G C -1.016 173.865 174.900 -0.031 0.000 1.298 98 G CA -0.653 44.431 45.100 -0.027 0.000 0.940 98 G HN 0.192 nan 8.290 nan 0.000 0.536 99 N N -0.335 118.350 118.700 -0.024 0.000 2.449 99 N HA 0.076 4.817 4.740 0.001 0.000 0.191 99 N C 0.372 175.869 175.510 -0.022 0.000 1.161 99 N CA 0.753 53.790 53.050 -0.021 0.000 0.863 99 N CB 0.523 39.002 38.487 -0.013 0.000 0.980 99 N HN 0.674 nan 8.380 nan 0.000 0.458 100 K N 0.826 121.207 120.400 -0.032 0.000 2.579 100 K HA 0.392 4.712 4.320 0.001 0.000 0.250 100 K C -2.909 173.640 176.600 -0.085 0.000 0.952 100 K CA -1.852 54.416 56.287 -0.033 0.000 0.857 100 K CB 1.516 34.008 32.500 -0.014 0.000 1.123 100 K HN -0.103 nan 8.250 nan 0.000 0.433 101 P HA 0.100 nan 4.420 nan 0.000 0.272 101 P C -1.380 175.635 177.300 -0.474 0.000 1.230 101 P CA -0.128 62.778 63.100 -0.323 0.000 0.788 101 P CB 0.572 32.046 31.700 -0.376 0.000 0.949 102 D N 0.399 120.427 120.400 -0.619 0.000 2.857 102 D HA 0.179 4.819 4.640 0.001 0.000 0.227 102 D C -1.323 174.663 176.300 -0.522 0.000 1.192 102 D CA -0.526 53.178 54.000 -0.494 0.000 0.857 102 D CB 0.881 41.585 40.800 -0.160 0.000 1.645 102 D HN 0.175 nan 8.370 nan 0.000 0.482 103 F N 0.548 120.571 119.950 0.121 0.000 2.923 103 F HA 0.230 4.756 4.527 -0.001 0.000 0.314 103 F C 2.274 178.119 175.800 0.075 0.000 1.196 103 F CA -0.283 57.815 58.000 0.162 0.000 1.320 103 F CB -0.382 38.791 39.000 0.288 0.000 0.953 103 F HN 0.723 nan 8.300 nan 0.000 0.505 104 H N -0.210 118.932 119.070 0.120 0.000 2.489 104 H HA -0.061 4.496 4.556 0.001 0.000 0.295 104 H C 1.891 177.207 175.328 -0.019 0.000 1.082 104 H CA 1.720 57.796 56.048 0.046 0.000 1.295 104 H CB 0.001 29.775 29.762 0.019 0.000 1.380 104 H HN 0.224 nan 8.280 nan 0.000 0.548 105 L N 0.166 121.380 121.223 -0.014 0.000 2.341 105 L HA 0.323 4.663 4.340 0.001 0.000 0.214 105 L C 1.899 178.470 176.870 -0.498 0.000 1.115 105 L CA 0.786 55.471 54.840 -0.257 0.000 0.820 105 L CB -1.233 40.764 42.059 -0.103 0.000 0.944 105 L HN 0.667 nan 8.230 nan 0.000 0.452 106 A N 0.876 123.606 122.820 -0.150 0.000 2.477 106 A HA 0.062 4.382 4.320 0.001 0.000 0.246 106 A C 0.695 178.184 177.584 -0.159 0.000 1.078 106 A CA -0.114 51.852 52.037 -0.118 0.000 0.770 106 A CB -0.135 19.001 19.000 0.227 0.000 1.011 106 A HN 0.237 nan 8.150 nan 0.000 0.494 107 K N 1.657 121.963 120.400 -0.158 0.000 2.414 107 K HA 0.358 4.678 4.320 0.001 0.000 0.272 107 K C 0.661 177.247 176.600 -0.024 0.000 0.993 107 K CA 0.648 56.878 56.287 -0.094 0.000 0.964 107 K CB 0.233 32.702 32.500 -0.051 0.000 0.925 107 K HN 0.862 nan 8.250 nan 0.000 0.487 108 E N 4.148 124.330 120.200 -0.029 0.000 2.452 108 E HA 0.030 4.380 4.350 0.001 0.000 0.261 108 E C -2.118 174.508 176.600 0.044 0.000 0.987 108 E CA -1.286 55.107 56.400 -0.011 0.000 0.926 108 E CB -0.450 29.242 29.700 -0.013 0.000 0.934 108 E HN 0.558 nan 8.360 nan 0.000 0.452 109 P HA -0.251 nan 4.420 nan 0.000 0.216 109 P C 0.884 178.289 177.300 0.174 0.000 1.154 109 P CA 1.525 64.710 63.100 0.142 0.000 0.865 109 P CB 0.277 32.007 31.700 0.049 0.000 0.789 110 N N -0.728 118.023 118.700 0.084 0.000 2.028 110 N HA -0.172 4.568 4.740 0.001 0.000 0.194 110 N C 2.062 177.595 175.510 0.038 0.000 1.050 110 N CA 2.018 55.100 53.050 0.052 0.000 0.848 110 N CB -1.172 37.333 38.487 0.030 0.000 1.038 110 N HN 0.231 nan 8.380 nan 0.000 0.423 111 E N 1.196 121.421 120.200 0.041 0.000 2.160 111 E HA -0.025 4.325 4.350 0.001 0.000 0.195 111 E C 2.058 178.715 176.600 0.094 0.000 0.991 111 E CA 1.507 57.935 56.400 0.046 0.000 0.810 111 E CB -0.912 28.798 29.700 0.016 0.000 0.742 111 E HN 0.477 nan 8.360 nan 0.000 0.466 112 A N 0.353 123.249 122.820 0.126 0.000 1.883 112 A HA 0.043 4.363 4.320 0.001 0.000 0.217 112 A C 2.456 180.112 177.584 0.120 0.000 1.186 112 A CA 1.827 54.008 52.037 0.239 0.000 0.624 112 A CB -0.530 18.698 19.000 0.381 0.000 0.822 112 A HN 0.643 nan 8.150 nan 0.000 0.444 113 L N 0.311 121.402 121.223 -0.221 0.000 2.012 113 L HA -0.200 4.140 4.340 0.001 0.000 0.210 113 L C 2.734 179.502 176.870 -0.171 0.000 1.073 113 L CA 2.453 56.895 54.840 -0.663 0.000 0.748 113 L CB -0.845 40.838 42.059 -0.626 0.000 0.891 113 L HN 0.474 nan 8.230 nan 0.000 0.431 114 I N -1.927 118.631 120.570 -0.020 0.000 2.142 114 I HA -0.304 3.866 4.170 0.001 0.000 0.240 114 I C 2.586 178.795 176.117 0.153 0.000 1.078 114 I CA 2.469 63.801 61.300 0.052 0.000 1.343 114 I CB -1.747 36.291 38.000 0.063 0.000 1.046 114 I HN 0.426 nan 8.210 nan 0.000 0.405 115 F N 0.038 120.033 119.950 0.075 0.000 2.065 115 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 115 F C 2.472 178.403 175.800 0.218 0.000 1.112 115 F CA 2.649 60.749 58.000 0.166 0.000 1.212 115 F CB -0.968 38.151 39.000 0.198 0.000 0.975 115 F HN 0.444 nan 8.300 nan 0.000 0.476 116 Y N 1.270 121.678 120.300 0.179 0.000 2.165 116 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 116 Y C 2.338 178.266 175.900 0.047 0.000 1.155 116 Y CA 2.252 60.420 58.100 0.113 0.000 1.164 116 Y CB -0.796 37.740 38.460 0.126 0.000 0.978 116 Y HN 0.065 nan 8.280 nan 0.000 0.513 117 N N 0.330 119.065 118.700 0.058 0.000 2.244 117 N HA -0.167 4.574 4.740 0.001 0.000 0.183 117 N C 2.088 177.568 175.510 -0.050 0.000 1.016 117 N CA 1.935 54.971 53.050 -0.022 0.000 0.866 117 N CB -0.487 38.011 38.487 0.017 0.000 0.980 117 N HN 0.559 nan 8.380 nan 0.000 0.430 118 K N 1.522 121.901 120.400 -0.034 0.000 2.057 118 K HA -0.005 4.316 4.320 0.001 0.000 0.207 118 K C 2.093 178.750 176.600 0.096 0.000 1.049 118 K CA 1.062 57.336 56.287 -0.022 0.000 0.931 118 K CB -1.007 31.422 32.500 -0.118 0.000 0.714 118 K HN 0.190 nan 8.250 nan 0.000 0.440 119 I N 0.589 121.148 120.570 -0.018 0.000 2.179 119 I HA -0.231 3.939 4.170 0.001 0.000 0.242 119 I C 2.282 178.394 176.117 -0.008 0.000 1.088 119 I CA 1.031 62.272 61.300 -0.098 0.000 1.357 119 I CB -0.338 37.539 38.000 -0.206 0.000 1.051 119 I HN 0.198 nan 8.210 nan 0.000 0.409 120 I N 0.386 120.912 120.570 -0.073 0.000 2.286 120 I HA -0.291 3.879 4.170 0.001 0.000 0.248 120 I C 2.258 178.428 176.117 0.089 0.000 1.115 120 I CA 1.609 62.920 61.300 0.018 0.000 1.392 120 I CB -1.282 36.636 38.000 -0.138 0.000 1.065 120 I HN 0.325 nan 8.210 nan 0.000 0.418 121 D N 0.445 120.874 120.400 0.048 0.000 2.117 121 D HA -0.206 4.434 4.640 0.001 0.000 0.198 121 D C 2.030 178.381 176.300 0.084 0.000 0.982 121 D CA 1.062 55.095 54.000 0.055 0.000 0.828 121 D CB 0.354 41.170 40.800 0.027 0.000 0.967 121 D HN 0.251 nan 8.370 nan 0.000 0.464 122 E N 0.009 120.266 120.200 0.095 0.000 2.077 122 E HA -0.152 4.199 4.350 0.001 0.000 0.193 122 E C 1.939 178.548 176.600 0.016 0.000 0.989 122 E CA 0.758 57.198 56.400 0.065 0.000 0.800 122 E CB -0.445 29.303 29.700 0.080 0.000 0.746 122 E HN 0.154 nan 8.360 nan 0.000 0.452 123 F N 1.100 121.052 119.950 0.004 0.000 2.091 123 F HA -0.206 4.321 4.527 0.000 0.000 0.299 123 F C 2.154 177.990 175.800 0.061 0.000 1.103 123 F CA 1.752 59.764 58.000 0.020 0.000 1.228 123 F CB -0.286 38.712 39.000 -0.004 0.000 0.984 123 F HN 0.033 nan 8.300 nan 0.000 0.477 124 K N -0.064 120.474 120.400 0.231 0.000 2.057 124 K HA -0.147 4.174 4.320 0.001 0.000 0.206 124 K C 2.448 179.111 176.600 0.104 0.000 1.050 124 K CA 1.665 58.028 56.287 0.127 0.000 0.935 124 K CB -0.446 32.093 32.500 0.065 0.000 0.715 124 K HN 0.214 nan 8.250 nan 0.000 0.439 125 K N 1.520 121.975 120.400 0.090 0.000 2.103 125 K HA -0.179 4.141 4.320 0.001 0.000 0.207 125 K C 1.832 178.482 176.600 0.084 0.000 1.048 125 K CA 1.681 58.010 56.287 0.070 0.000 0.930 125 K CB -0.678 31.857 32.500 0.058 0.000 0.716 125 K HN 0.324 nan 8.250 nan 0.000 0.444 126 Q N -2.619 117.243 119.800 0.103 0.000 2.424 126 Q HA 0.098 4.439 4.340 0.001 0.000 0.204 126 Q C 1.001 177.114 176.000 0.188 0.000 0.933 126 Q CA 0.522 56.383 55.803 0.098 0.000 0.929 126 Q CB 0.211 28.968 28.738 0.032 0.000 1.037 126 Q HN 0.737 nan 8.270 nan 0.000 0.511 127 Y N -0.320 120.015 120.300 0.058 0.000 2.977 127 Y HA 0.348 4.898 4.550 0.000 0.000 0.130 127 Y C -0.778 175.142 175.900 0.034 0.000 0.885 127 Y CA -0.224 57.907 58.100 0.052 0.000 1.879 127 Y CB 0.748 39.259 38.460 0.085 0.000 1.258 127 Y HN -0.083 nan 8.280 nan 0.000 0.284 128 N N 0.295 118.945 118.700 -0.083 0.000 2.666 128 N HA 0.168 4.908 4.740 0.001 0.000 0.260 128 N C -0.239 175.151 175.510 -0.201 0.000 1.077 128 N CA 0.740 53.645 53.050 -0.242 0.000 1.026 128 N CB 0.962 39.137 38.487 -0.520 0.000 1.653 128 N HN 0.524 nan 8.380 nan 0.000 0.533 129 D N 1.585 121.924 120.400 -0.102 0.000 2.203 129 D HA -0.216 4.424 4.640 0.001 0.000 0.199 129 D C 0.838 177.080 176.300 -0.097 0.000 0.997 129 D CA 1.859 55.818 54.000 -0.070 0.000 0.863 129 D CB -0.189 40.585 40.800 -0.043 0.000 0.928 129 D HN 0.669 nan 8.370 nan 0.000 0.458 130 D N -1.614 118.703 120.400 -0.140 0.000 2.339 130 D HA 0.062 4.702 4.640 0.001 0.000 0.217 130 D C 1.635 177.841 176.300 -0.156 0.000 1.050 130 D CA 0.261 54.187 54.000 -0.124 0.000 0.856 130 D CB 0.365 41.101 40.800 -0.107 0.000 0.922 130 D HN 0.131 nan 8.370 nan 0.000 0.518 131 K N -0.062 120.189 120.400 -0.248 0.000 2.358 131 K HA 0.176 4.497 4.320 0.001 0.000 0.197 131 K C -0.079 176.443 176.600 -0.131 0.000 1.025 131 K CA 0.020 56.156 56.287 -0.253 0.000 1.104 131 K CB 1.394 33.516 32.500 -0.631 0.000 0.855 131 K HN 0.145 nan 8.250 nan 0.000 0.531 132 I N 2.180 122.681 120.570 -0.116 0.000 2.354 132 I HA 0.140 4.311 4.170 0.001 0.000 0.286 132 I C -0.070 175.998 176.117 -0.081 0.000 1.007 132 I CA -0.616 60.623 61.300 -0.102 0.000 1.167 132 I CB 1.170 39.124 38.000 -0.077 0.000 1.320 132 I HN -0.309 nan 8.210 nan 0.000 0.458 133 K N 6.559 126.909 120.400 -0.084 0.000 2.166 133 K HA 0.870 5.191 4.320 0.001 0.000 0.245 133 K C -0.167 176.410 176.600 -0.038 0.000 0.967 133 K CA -0.674 55.583 56.287 -0.049 0.000 0.863 133 K CB 3.163 35.637 32.500 -0.044 0.000 1.107 133 K HN 0.701 nan 8.250 nan 0.000 0.436 134 I N -2.924 117.656 120.570 0.016 0.000 3.264 134 I HA 0.874 5.045 4.170 0.001 0.000 0.315 134 I C 0.354 176.520 176.117 0.081 0.000 1.154 134 I CA -1.186 60.165 61.300 0.085 0.000 0.962 134 I CB 1.979 40.086 38.000 0.178 0.000 1.265 134 I HN 0.698 nan 8.210 nan 0.000 0.463 135 G N 0.838 109.705 108.800 0.112 0.000 2.641 135 G HA2 0.400 4.360 3.960 0.001 0.000 0.239 135 G HA3 0.400 4.360 3.960 0.001 0.000 0.239 135 G C -1.107 173.847 174.900 0.090 0.000 1.402 135 G CA -0.754 44.382 45.100 0.060 0.000 1.046 135 G HN 0.743 nan 8.290 nan 0.000 0.565 136 K N 0.274 120.709 120.400 0.058 0.000 2.354 136 K HA 0.289 4.609 4.320 0.001 0.000 0.257 136 K C -0.783 175.867 176.600 0.084 0.000 1.062 136 K CA -0.669 55.670 56.287 0.086 0.000 0.971 136 K CB 0.269 32.807 32.500 0.063 0.000 1.305 136 K HN 0.271 nan 8.250 nan 0.000 0.449 137 F N 3.100 123.034 119.950 -0.027 0.000 2.623 137 F HA 0.011 4.539 4.527 0.001 0.000 0.386 137 F C 1.384 177.162 175.800 -0.038 0.000 1.068 137 F CA 2.244 60.188 58.000 -0.093 0.000 1.265 137 F CB 0.443 39.375 39.000 -0.114 0.000 1.026 137 F HN 0.917 nan 8.300 nan 0.000 0.568 138 G N 3.680 112.136 108.800 -0.573 0.000 2.168 138 G HA2 -0.327 3.633 3.960 0.001 0.000 0.263 138 G HA3 -0.327 3.633 3.960 0.001 0.000 0.263 138 G C 0.020 174.864 174.900 -0.094 0.000 0.977 138 G CA 0.211 45.116 45.100 -0.325 0.000 0.659 138 G HN 0.749 nan 8.290 nan 0.000 0.533 139 N N -0.864 117.804 118.700 -0.054 0.000 2.384 139 N HA 0.454 5.194 4.740 0.001 0.000 0.301 139 N C -0.457 175.074 175.510 0.035 0.000 1.133 139 N CA -0.721 52.344 53.050 0.025 0.000 0.853 139 N CB 1.376 39.894 38.487 0.052 0.000 1.241 139 N HN 0.180 nan 8.380 nan 0.000 0.502 140 Y N 1.615 121.909 120.300 -0.009 0.000 2.597 140 Y HA 0.099 4.649 4.550 0.001 0.000 0.336 140 Y C -0.429 175.473 175.900 0.002 0.000 1.216 140 Y CA 0.585 58.683 58.100 -0.004 0.000 1.463 140 Y CB 0.413 38.874 38.460 0.002 0.000 1.303 140 Y HN 0.376 nan 8.280 nan 0.000 0.576 141 M N 5.039 124.122 119.600 -0.861 0.000 2.501 141 M HA 0.238 4.718 4.480 0.001 0.000 0.293 141 M C -1.495 174.415 176.300 -0.649 0.000 1.192 141 M CA -0.785 54.211 55.300 -0.507 0.000 0.886 141 M CB 2.333 34.786 32.600 -0.246 0.000 1.710 141 M HN 0.727 nan 8.290 nan 0.000 0.457 142 N N 2.195 120.752 118.700 -0.239 0.000 2.407 142 N HA 0.631 5.371 4.740 0.001 0.000 0.277 142 N C -1.843 173.637 175.510 -0.049 0.000 0.995 142 N CA -0.401 52.588 53.050 -0.102 0.000 0.903 142 N CB 1.100 39.617 38.487 0.050 0.000 1.218 142 N HN 0.565 nan 8.380 nan 0.000 0.487 143 I N 2.144 122.696 120.570 -0.030 0.000 2.420 143 I HA 0.265 4.436 4.170 0.001 0.000 0.282 143 I C -0.813 175.318 176.117 0.023 0.000 1.019 143 I CA -0.921 60.381 61.300 0.003 0.000 1.130 143 I CB 1.375 39.395 38.000 0.033 0.000 1.262 143 I HN 0.357 nan 8.210 nan 0.000 0.454 144 D N 6.646 127.056 120.400 0.016 0.000 2.325 144 D HA 0.284 4.925 4.640 0.001 0.000 0.251 144 D C -0.259 176.053 176.300 0.019 0.000 1.196 144 D CA 0.116 54.127 54.000 0.019 0.000 0.866 144 D CB 2.064 42.872 40.800 0.013 0.000 1.101 144 D HN 0.071 nan 8.370 nan 0.000 0.476 145 V N 2.492 122.425 119.914 0.031 0.000 2.540 145 V HA 0.290 4.410 4.120 0.001 0.000 0.302 145 V C 0.380 176.489 176.094 0.025 0.000 1.035 145 V CA -0.690 61.630 62.300 0.033 0.000 0.873 145 V CB 2.197 34.062 31.823 0.070 0.000 0.992 145 V HN 0.428 nan 8.190 nan 0.000 0.428 146 T N 4.435 118.998 114.554 0.015 0.000 2.891 146 T HA 0.259 4.610 4.350 0.001 0.000 0.315 146 T C 0.178 174.888 174.700 0.017 0.000 1.054 146 T CA -0.382 61.725 62.100 0.012 0.000 0.958 146 T CB -0.405 68.464 68.868 0.002 0.000 1.008 146 T HN 0.526 nan 8.240 nan 0.000 0.521 147 N N 3.388 122.101 118.700 0.022 0.000 2.475 147 N HA 0.054 4.794 4.740 0.001 0.000 0.267 147 N C -0.354 175.164 175.510 0.013 0.000 1.169 147 N CA -0.015 53.048 53.050 0.022 0.000 0.947 147 N CB 0.947 39.449 38.487 0.025 0.000 1.061 147 N HN 0.552 nan 8.380 nan 0.000 0.466 148 D N 1.739 122.144 120.400 0.009 0.000 2.479 148 D HA 0.472 5.113 4.640 0.001 0.000 0.247 148 D C 0.787 177.076 176.300 -0.018 0.000 1.119 148 D CA -0.384 53.620 54.000 0.005 0.000 0.922 148 D CB -0.112 40.706 40.800 0.030 0.000 1.014 148 D HN 0.697 nan 8.370 nan 0.000 0.510 149 G N 3.885 112.678 108.800 -0.011 0.000 3.154 149 G HA2 -0.078 3.883 3.960 0.001 0.000 0.114 149 G HA3 -0.078 3.883 3.960 0.001 0.000 0.114 149 G C -1.903 172.999 174.900 0.003 0.000 2.421 149 G CA -0.362 44.728 45.100 -0.016 0.000 1.271 149 G HN 0.541 nan 8.290 nan 0.000 0.371 150 P HA 0.691 nan 4.420 nan 0.000 0.276 150 P C -0.997 176.314 177.300 0.018 0.000 1.252 150 P CA -0.470 62.635 63.100 0.009 0.000 0.802 150 P CB 1.830 33.539 31.700 0.016 0.000 1.035 151 V N 0.947 120.864 119.914 0.005 0.000 2.409 151 V HA 0.323 4.444 4.120 0.001 0.000 0.290 151 V C -0.415 175.697 176.094 0.031 0.000 1.017 151 V CA -0.365 61.956 62.300 0.036 0.000 0.841 151 V CB 1.553 33.374 31.823 -0.003 0.000 1.003 151 V HN 0.638 nan 8.190 nan 0.000 0.426 152 T N 6.324 120.908 114.554 0.050 0.000 2.792 152 T HA 0.644 4.994 4.350 0.001 0.000 0.280 152 T C -0.490 174.245 174.700 0.058 0.000 0.990 152 T CA -0.382 61.750 62.100 0.053 0.000 0.960 152 T CB 1.364 70.260 68.868 0.046 0.000 0.939 152 T HN 0.248 nan 8.240 nan 0.000 0.439 153 I N 3.283 123.895 120.570 0.071 0.000 2.474 153 I HA 0.420 4.590 4.170 0.001 0.000 0.294 153 I C -0.824 175.372 176.117 0.131 0.000 1.005 153 I CA -1.201 60.142 61.300 0.071 0.000 1.113 153 I CB 1.805 39.823 38.000 0.030 0.000 1.289 153 I HN 0.712 nan 8.210 nan 0.000 0.436 154 Y N 6.725 127.026 120.300 0.002 0.000 2.409 154 Y HA 0.701 5.253 4.550 0.002 0.000 0.343 154 Y C -1.010 174.900 175.900 0.016 0.000 0.973 154 Y CA -0.642 57.462 58.100 0.007 0.000 1.064 154 Y CB 1.635 40.087 38.460 -0.012 0.000 1.207 154 Y HN 0.418 nan 8.280 nan 0.000 0.452 155 I N 5.700 125.833 120.570 -0.727 0.000 2.534 155 I HA 0.239 4.410 4.170 0.001 0.000 0.288 155 I C -1.550 174.142 176.117 -0.708 0.000 1.077 155 I CA -0.774 60.233 61.300 -0.489 0.000 1.051 155 I CB 1.934 39.849 38.000 -0.141 0.000 1.234 155 I HN 0.562 nan 8.210 nan 0.000 0.425 156 D N 3.864 124.000 120.400 -0.441 0.000 2.381 156 D HA 0.181 4.821 4.640 0.001 0.000 0.235 156 D C 1.020 177.230 176.300 -0.151 0.000 1.068 156 D CA -0.318 53.529 54.000 -0.254 0.000 0.832 156 D CB 1.862 42.629 40.800 -0.054 0.000 1.101 156 D HN 0.662 nan 8.370 nan 0.000 0.515 157 T N 0.352 114.798 114.554 -0.180 0.000 3.163 157 T HA -0.054 4.297 4.350 0.001 0.000 0.260 157 T C 1.139 175.787 174.700 -0.087 0.000 1.156 157 T CA 0.902 62.890 62.100 -0.187 0.000 1.072 157 T CB -0.456 68.327 68.868 -0.143 0.000 0.937 157 T HN 0.508 nan 8.240 nan 0.000 0.528 158 H N 0.195 119.233 119.070 -0.053 0.000 2.548 158 H HA 0.213 4.770 4.556 0.001 0.000 0.265 158 H C 0.272 175.570 175.328 -0.051 0.000 0.969 158 H CA -0.508 55.505 56.048 -0.059 0.000 1.155 158 H CB 0.281 30.019 29.762 -0.041 0.000 1.394 158 H HN 0.379 nan 8.280 nan 0.000 0.570 159 D N 0.000 120.428 120.400 0.047 0.000 6.856 159 D HA 0.000 4.640 4.640 0.001 0.000 0.175 159 D CA 0.000 54.004 54.000 0.007 0.000 0.868 159 D CB 0.000 40.809 40.800 0.014 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683