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 3lmv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNXXXX XXDKNVKDLN 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 R N 1.208 121.732 120.500 0.039 0.000 2.670 2 R HA 0.960 5.303 4.340 0.005 0.000 0.289 2 R C -1.289 174.941 176.300 -0.116 0.000 0.965 2 R CA -1.028 54.967 56.100 -0.174 0.000 0.899 2 R CB 2.664 32.797 30.300 -0.279 0.000 1.173 2 R HN 1.041 nan 8.270 nan 0.000 0.456 3 V N 3.311 123.108 119.914 -0.195 0.000 2.760 3 V HA 0.426 4.549 4.120 0.005 0.000 0.309 3 V C -1.146 174.928 176.094 -0.032 0.000 1.077 3 V CA -0.706 61.568 62.300 -0.044 0.000 0.910 3 V CB 2.309 34.144 31.823 0.020 0.000 1.008 3 V HN 0.482 nan 8.190 nan 0.000 0.424 4 V N 8.069 128.067 119.914 0.140 0.000 2.347 4 V HA 0.518 4.641 4.120 0.005 0.000 0.280 4 V C -0.042 176.197 176.094 0.241 0.000 1.021 4 V CA -0.302 62.123 62.300 0.208 0.000 0.847 4 V CB 1.426 33.377 31.823 0.214 0.000 0.990 4 V HN 0.692 nan 8.190 nan 0.000 0.444 5 I N 5.370 126.023 120.570 0.138 0.000 2.339 5 I HA 0.446 4.620 4.170 0.005 0.000 0.290 5 I C -0.092 176.071 176.117 0.075 0.000 0.994 5 I CA -0.267 61.084 61.300 0.086 0.000 1.191 5 I CB 1.450 39.466 38.000 0.026 0.000 1.343 5 I HN 0.564 nan 8.210 nan 0.000 0.458 6 Q N 5.848 125.697 119.800 0.082 0.000 2.340 6 Q HA 0.464 4.807 4.340 0.005 0.000 0.268 6 Q C -0.612 175.383 176.000 -0.007 0.000 1.031 6 Q CA -0.935 54.899 55.803 0.050 0.000 0.804 6 Q CB 2.966 31.781 28.738 0.129 0.000 1.286 6 Q HN 0.480 nan 8.270 nan 0.000 0.448 7 R N 1.793 122.245 120.500 -0.080 0.000 2.442 7 R HA 0.325 4.668 4.340 0.005 0.000 0.291 7 R C -0.518 175.780 176.300 -0.004 0.000 1.069 7 R CA -0.089 55.940 56.100 -0.119 0.000 1.022 7 R CB 0.480 30.584 30.300 -0.327 0.000 0.976 7 R HN 0.520 nan 8.270 nan 0.000 0.443 8 V N 1.034 120.994 119.914 0.076 0.000 3.007 8 V HA 0.400 4.523 4.120 0.005 0.000 0.311 8 V C 0.115 176.240 176.094 0.051 0.000 1.120 8 V CA -0.861 61.471 62.300 0.054 0.000 0.980 8 V CB 2.352 34.192 31.823 0.029 0.000 1.033 8 V HN 0.813 nan 8.190 nan 0.000 0.429 9 K N 2.019 122.429 120.400 0.017 0.000 2.314 9 K HA 0.510 4.833 4.320 0.005 0.000 0.198 9 K C 0.703 177.270 176.600 -0.054 0.000 1.045 9 K CA 0.961 57.234 56.287 -0.023 0.000 0.988 9 K CB 0.618 33.116 32.500 -0.004 0.000 0.783 9 K HN 1.108 nan 8.250 nan 0.000 0.484 10 G N -0.238 108.543 108.800 -0.031 0.000 2.523 10 G HA2 0.598 4.561 3.960 0.005 0.000 0.291 10 G HA3 0.598 4.561 3.960 0.005 0.000 0.291 10 G C -2.016 172.872 174.900 -0.021 0.000 1.450 10 G CA -0.463 44.615 45.100 -0.036 0.000 0.790 10 G HN 0.078 nan 8.290 nan 0.000 0.496 11 A N -0.076 122.729 122.820 -0.026 0.000 2.520 11 A HA 0.812 5.136 4.320 0.005 0.000 0.298 11 A C -1.170 176.400 177.584 -0.022 0.000 1.051 11 A CA -0.529 51.496 52.037 -0.021 0.000 0.690 11 A CB 1.244 20.224 19.000 -0.034 0.000 1.281 11 A HN 0.866 nan 8.150 nan 0.000 0.402 12 I N 2.638 123.200 120.570 -0.013 0.000 2.439 12 I HA 0.327 4.500 4.170 0.005 0.000 0.283 12 I C -0.809 175.303 176.117 -0.010 0.000 1.023 12 I CA -0.361 60.933 61.300 -0.011 0.000 1.100 12 I CB 1.633 39.631 38.000 -0.004 0.000 1.238 12 I HN 0.611 nan 8.210 nan 0.000 0.445 13 L N 6.317 127.532 121.223 -0.014 0.000 2.275 13 L HA 0.518 4.861 4.340 0.005 0.000 0.288 13 L C -0.295 176.573 176.870 -0.003 0.000 1.046 13 L CA 0.214 55.044 54.840 -0.016 0.000 0.805 13 L CB 1.089 43.134 42.059 -0.023 0.000 1.193 13 L HN 0.608 nan 8.230 nan 0.000 0.426 14 S N 3.685 119.385 115.700 -0.001 0.000 2.568 14 S HA 0.785 5.258 4.470 0.005 0.000 0.293 14 S C -0.711 173.910 174.600 0.035 0.000 1.089 14 S CA -0.740 57.474 58.200 0.023 0.000 0.945 14 S CB 2.088 65.311 63.200 0.038 0.000 1.077 14 S HN 0.523 nan 8.310 nan 0.000 0.485 15 V N -2.284 117.667 119.914 0.063 0.000 3.074 15 V HA 1.010 5.133 4.120 0.005 0.000 0.314 15 V C 0.386 176.554 176.094 0.122 0.000 1.117 15 V CA -1.248 61.115 62.300 0.104 0.000 1.014 15 V CB 0.735 32.606 31.823 0.080 0.000 1.057 15 V HN 1.138 nan 8.190 nan 0.000 0.438 28 E N 3.452 123.680 120.200 0.045 0.000 2.275 28 E HA 0.528 4.881 4.350 0.005 0.000 0.270 28 E C -1.493 175.126 176.600 0.032 0.000 0.882 28 E CA -0.724 55.697 56.400 0.034 0.000 0.758 28 E CB 2.274 31.993 29.700 0.032 0.000 1.195 28 E HN 0.541 nan 8.360 nan 0.000 0.419 29 I N 5.762 126.346 120.570 0.023 0.000 2.529 29 I HA 0.123 4.297 4.170 0.005 0.000 0.284 29 I C 1.142 177.269 176.117 0.017 0.000 1.082 29 I CA 0.104 61.414 61.300 0.017 0.000 1.406 29 I CB 0.688 38.695 38.000 0.011 0.000 1.405 29 I HN 0.668 nan 8.210 nan 0.000 0.548 30 I N 0.535 121.114 120.570 0.016 0.000 4.557 30 I HA 0.369 4.542 4.170 0.005 0.000 0.333 30 I C 0.221 176.346 176.117 0.012 0.000 1.332 30 I CA 0.090 61.401 61.300 0.018 0.000 1.240 30 I CB 0.942 38.958 38.000 0.027 0.000 1.312 30 I HN 0.420 nan 8.210 nan 0.000 0.457 31 S N 0.783 116.486 115.700 0.004 0.000 2.537 31 S HA 0.556 5.029 4.470 0.005 0.000 0.271 31 S C -1.459 173.133 174.600 -0.013 0.000 1.148 31 S CA -0.432 57.766 58.200 -0.004 0.000 0.868 31 S CB 2.378 65.576 63.200 -0.004 0.000 1.115 31 S HN 0.471 nan 8.310 nan 0.000 0.461 32 E N 2.284 122.472 120.200 -0.020 0.000 2.354 32 E HA 0.615 4.968 4.350 0.005 0.000 0.283 32 E C -1.556 175.025 176.600 -0.032 0.000 0.938 32 E CA -0.681 55.705 56.400 -0.024 0.000 0.777 32 E CB 1.261 30.951 29.700 -0.018 0.000 1.222 32 E HN 0.680 nan 8.360 nan 0.000 0.423 33 I N 0.334 120.882 120.570 -0.038 0.000 2.934 33 I HA 0.597 4.771 4.170 0.005 0.000 0.306 33 I C -0.102 175.984 176.117 -0.053 0.000 1.110 33 I CA -0.920 60.353 61.300 -0.045 0.000 1.019 33 I CB 1.995 39.965 38.000 -0.049 0.000 1.227 33 I HN 0.316 nan 8.210 nan 0.000 0.434 34 K N 2.739 123.097 120.400 -0.070 0.000 3.336 34 K HA 0.324 4.648 4.320 0.005 0.000 0.260 34 K C -0.273 176.228 176.600 -0.166 0.000 1.053 34 K CA -0.608 55.620 56.287 -0.098 0.000 1.662 34 K CB -0.302 32.141 32.500 -0.096 0.000 2.392 34 K HN 0.634 nan 8.250 nan 0.000 0.748 35 N N 0.172 118.678 118.700 -0.323 0.000 2.412 35 N HA 0.274 5.017 4.740 0.005 0.000 0.254 35 N C 0.284 175.473 175.510 -0.534 0.000 1.232 35 N CA 0.879 53.571 53.050 -0.597 0.000 0.880 35 N CB 0.600 38.288 38.487 -1.332 0.000 1.076 35 N HN 0.680 nan 8.380 nan 0.000 0.458 36 G N 0.006 108.725 108.800 -0.136 0.000 2.368 36 G HA2 0.193 4.157 3.960 0.005 0.000 0.269 36 G HA3 0.193 4.157 3.960 0.005 0.000 0.269 36 G C -1.853 173.247 174.900 0.334 0.000 1.291 36 G CA -0.947 44.267 45.100 0.190 0.000 0.903 36 G HN 0.385 nan 8.290 nan 0.000 0.483 37 L N 0.589 121.953 121.223 0.234 0.000 2.334 37 L HA 0.715 5.059 4.340 0.005 0.000 0.276 37 L C -0.160 176.700 176.870 -0.016 0.000 1.014 37 L CA -0.856 54.049 54.840 0.109 0.000 0.815 37 L CB 2.080 44.200 42.059 0.101 0.000 1.268 37 L HN 0.592 nan 8.230 nan 0.000 0.428 38 I N 1.918 122.449 120.570 -0.065 0.000 2.336 38 I HA 0.349 4.522 4.170 0.005 0.000 0.292 38 I C -0.905 175.040 176.117 -0.285 0.000 0.991 38 I CA -0.150 61.018 61.300 -0.220 0.000 1.227 38 I CB 0.835 38.682 38.000 -0.255 0.000 1.366 38 I HN 0.633 nan 8.210 nan 0.000 0.466 39 C N 7.605 126.692 119.300 -0.356 0.000 2.293 39 C HA 0.445 4.909 4.460 0.005 0.000 0.323 39 C C -0.358 174.454 174.990 -0.296 0.000 1.240 39 C CA -0.712 58.178 59.018 -0.214 0.000 1.497 39 C CB -0.455 27.227 27.740 -0.096 0.000 2.171 39 C HN 0.543 nan 8.230 nan 0.000 0.465 40 F N 3.475 123.436 119.950 0.018 0.000 2.421 40 F HA 0.450 4.980 4.527 0.005 0.000 0.358 40 F C 0.352 176.174 175.800 0.037 0.000 1.115 40 F CA -0.292 57.716 58.000 0.014 0.000 1.160 40 F CB 0.424 39.411 39.000 -0.021 0.000 1.123 40 F HN 0.406 nan 8.300 nan 0.000 0.508 41 L N 3.646 124.994 121.223 0.208 0.000 2.298 41 L HA 0.699 5.042 4.340 0.005 0.000 0.284 41 L C -0.001 177.001 176.870 0.220 0.000 1.013 41 L CA -0.422 54.547 54.840 0.215 0.000 0.824 41 L CB 1.090 43.327 42.059 0.297 0.000 1.221 41 L HN 0.729 nan 8.230 nan 0.000 0.418 42 G N 6.244 115.143 108.800 0.165 0.000 2.335 42 G HA2 0.524 4.488 3.960 0.005 0.000 0.314 42 G HA3 0.524 4.488 3.960 0.005 0.000 0.314 42 G C -0.619 174.625 174.900 0.573 0.000 1.129 42 G CA -0.495 44.754 45.100 0.247 0.000 0.912 42 G HN 0.552 nan 8.290 nan 0.000 0.443 43 I N 2.743 123.685 120.570 0.620 0.000 2.331 43 I HA 0.210 4.383 4.170 0.005 0.000 0.292 43 I C 0.383 176.617 176.117 0.195 0.000 0.998 43 I CA -0.849 60.684 61.300 0.389 0.000 1.267 43 I CB 1.301 39.418 38.000 0.195 0.000 1.386 43 I HN 0.455 nan 8.210 nan 0.000 0.476 44 H N 6.002 125.012 119.070 -0.099 0.000 2.488 44 H HA 0.225 4.784 4.556 0.006 0.000 0.347 44 H C 0.890 176.051 175.328 -0.279 0.000 1.174 44 H CA 0.265 56.020 56.048 -0.489 0.000 1.307 44 H CB 1.615 31.305 29.762 -0.120 0.000 1.517 44 H HN 0.702 nan 8.280 nan 0.000 0.554 45 K N 2.751 122.768 120.400 -0.638 0.000 2.113 45 K HA -0.166 4.158 4.320 0.005 0.000 0.208 45 K C 1.031 177.648 176.600 0.028 0.000 1.047 45 K CA 2.009 58.134 56.287 -0.270 0.000 0.928 45 K CB -0.375 31.916 32.500 -0.348 0.000 0.716 45 K HN 0.662 nan 8.250 nan 0.000 0.446 46 N N 1.063 119.981 118.700 0.363 0.000 2.321 46 N HA 0.106 4.849 4.740 0.005 0.000 0.242 46 N C -1.147 174.465 175.510 0.171 0.000 1.141 46 N CA -0.329 52.838 53.050 0.195 0.000 0.864 46 N CB 0.492 39.040 38.487 0.101 0.000 1.100 46 N HN 0.399 nan 8.380 nan 0.000 0.510 47 D N 0.905 121.384 120.400 0.132 0.000 2.351 47 D HA 0.074 4.718 4.640 0.005 0.000 0.251 47 D C 0.869 177.269 176.300 0.167 0.000 1.137 47 D CA 0.329 54.379 54.000 0.083 0.000 0.879 47 D CB 1.200 41.911 40.800 -0.148 0.000 1.181 47 D HN 0.219 nan 8.370 nan 0.000 0.448 48 T N -0.952 113.766 114.554 0.274 0.000 2.936 48 T HA 0.122 4.475 4.350 0.005 0.000 0.282 48 T C 1.266 176.307 174.700 0.569 0.000 1.003 48 T CA -0.931 61.401 62.100 0.387 0.000 1.005 48 T CB 1.040 70.057 68.868 0.248 0.000 1.097 48 T HN 0.554 nan 8.240 nan 0.000 0.532 49 W N 0.898 122.356 121.300 0.263 0.000 2.392 49 W HA -0.105 4.557 4.660 0.004 0.000 0.279 49 W C 2.247 178.832 176.519 0.111 0.000 1.225 49 W CA 1.647 59.063 57.345 0.118 0.000 1.233 49 W CB -0.454 28.996 29.460 -0.016 0.000 1.122 49 W HN 1.037 nan 8.180 nan 0.000 0.561 50 E N 0.746 121.031 120.200 0.141 0.000 2.110 50 E HA -0.262 4.091 4.350 0.005 0.000 0.193 50 E C 1.429 178.025 176.600 -0.006 0.000 0.988 50 E CA 1.829 58.240 56.400 0.017 0.000 0.804 50 E CB -1.045 28.696 29.700 0.068 0.000 0.745 50 E HN 0.311 nan 8.360 nan 0.000 0.458 51 D N -0.128 120.312 120.400 0.067 0.000 2.117 51 D HA -0.054 4.589 4.640 0.005 0.000 0.197 51 D C 2.314 178.639 176.300 0.041 0.000 0.987 51 D CA 1.628 55.657 54.000 0.048 0.000 0.829 51 D CB -0.265 40.581 40.800 0.077 0.000 0.961 51 D HN 0.484 nan 8.370 nan 0.000 0.460 52 A N 1.119 123.952 122.820 0.021 0.000 1.898 52 A HA -0.128 4.195 4.320 0.005 0.000 0.216 52 A C 2.156 179.473 177.584 -0.445 0.000 1.181 52 A CA 0.736 52.673 52.037 -0.167 0.000 0.620 52 A CB -0.517 18.272 19.000 -0.351 0.000 0.819 52 A HN 0.127 nan 8.150 nan 0.000 0.442 53 L N -1.588 119.274 121.223 -0.601 0.000 2.042 53 L HA -0.182 4.161 4.340 0.005 0.000 0.210 53 L C 2.346 179.056 176.870 -0.267 0.000 1.076 53 L CA 2.020 56.551 54.840 -0.515 0.000 0.749 53 L CB -1.670 40.136 42.059 -0.421 0.000 0.893 53 L HN 0.629 nan 8.230 nan 0.000 0.432 54 Y N 0.102 120.257 120.300 -0.242 0.000 2.145 54 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 54 Y C 2.570 178.382 175.900 -0.146 0.000 1.145 54 Y CA 1.506 59.511 58.100 -0.158 0.000 1.148 54 Y CB 0.022 38.413 38.460 -0.116 0.000 0.981 54 Y HN 0.032 nan 8.280 nan 0.000 0.507 55 I N 0.379 120.946 120.570 -0.005 0.000 2.099 55 I HA -0.348 3.825 4.170 0.005 0.000 0.239 55 I C 2.463 178.501 176.117 -0.132 0.000 1.066 55 I CA 1.799 63.078 61.300 -0.035 0.000 1.324 55 I CB -1.449 36.575 38.000 0.041 0.000 1.037 55 I HN 0.323 nan 8.210 nan 0.000 0.401 56 I N 0.347 120.724 120.570 -0.322 0.000 2.151 56 I HA -0.351 3.822 4.170 0.005 0.000 0.243 56 I C 2.865 178.801 176.117 -0.302 0.000 1.080 56 I CA 1.539 62.475 61.300 -0.606 0.000 1.339 56 I CB -0.496 36.914 38.000 -0.982 0.000 1.039 56 I HN 0.209 nan 8.210 nan 0.000 0.409 57 R N 1.274 121.593 120.500 -0.301 0.000 2.080 57 R HA -0.233 4.110 4.340 0.005 0.000 0.236 57 R C 2.637 178.807 176.300 -0.217 0.000 1.137 57 R CA 2.511 58.461 56.100 -0.250 0.000 0.943 57 R CB -0.324 29.800 30.300 -0.293 0.000 0.846 57 R HN 0.309 nan 8.270 nan 0.000 0.431 58 K N -0.255 119.974 120.400 -0.285 0.000 2.155 58 K HA -0.076 4.248 4.320 0.005 0.000 0.203 58 K C 2.089 178.645 176.600 -0.072 0.000 1.052 58 K CA 1.468 57.622 56.287 -0.222 0.000 0.948 58 K CB -1.187 31.130 32.500 -0.305 0.000 0.728 58 K HN 0.421 nan 8.250 nan 0.000 0.448 59 C N 0.302 119.610 119.300 0.014 0.000 2.446 59 C HA 0.097 4.560 4.460 0.005 0.000 0.277 59 C C 2.537 177.594 174.990 0.112 0.000 1.275 59 C CA 0.757 59.845 59.018 0.118 0.000 1.727 59 C CB -0.693 27.228 27.740 0.302 0.000 2.010 59 C HN 0.628 nan 8.230 nan 0.000 0.486 60 L N 0.780 122.061 121.223 0.096 0.000 2.395 60 L HA 0.001 4.344 4.340 0.005 0.000 0.218 60 L C 1.767 178.611 176.870 -0.044 0.000 1.130 60 L CA 1.024 55.875 54.840 0.018 0.000 0.826 60 L CB -0.408 41.648 42.059 -0.005 0.000 0.941 60 L HN 0.496 nan 8.230 nan 0.000 0.451 61 N N -0.902 117.776 118.700 -0.037 0.000 2.239 61 N HA 0.189 4.932 4.740 0.005 0.000 0.208 61 N C 0.442 175.939 175.510 -0.022 0.000 1.200 61 N CA -0.080 52.942 53.050 -0.047 0.000 0.895 61 N CB 0.949 39.390 38.487 -0.077 0.000 1.085 61 N HN 0.156 nan 8.380 nan 0.000 0.500 62 L N 2.381 123.594 121.223 -0.016 0.000 2.559 62 L HA 0.039 4.383 4.340 0.005 0.000 0.274 62 L C 0.415 177.301 176.870 0.028 0.000 1.205 62 L CA 0.312 55.145 54.840 -0.013 0.000 0.907 62 L CB 0.273 42.314 42.059 -0.031 0.000 1.153 62 L HN -0.182 nan 8.230 nan 0.000 0.490 63 R N 5.359 125.871 120.500 0.021 0.000 2.419 63 R HA 0.216 4.559 4.340 0.005 0.000 0.305 63 R C 0.349 176.661 176.300 0.020 0.000 1.242 63 R CA -0.049 56.088 56.100 0.062 0.000 1.105 63 R CB 0.262 30.589 30.300 0.044 0.000 1.116 63 R HN 0.630 nan 8.270 nan 0.000 0.523 64 L N 1.068 122.284 121.223 -0.013 0.000 2.766 64 L HA 0.314 4.657 4.340 0.005 0.000 0.242 64 L C 0.120 176.762 176.870 -0.380 0.000 1.136 64 L CA -0.206 54.461 54.840 -0.288 0.000 0.933 64 L CB 0.245 41.957 42.059 -0.578 0.000 1.241 64 L HN 0.450 nan 8.230 nan 0.000 0.522 65 W N 0.512 121.832 121.300 0.033 0.000 2.719 65 W HA 0.446 5.109 4.660 0.004 0.000 0.352 65 W C 0.225 176.758 176.519 0.024 0.000 1.085 65 W CA -0.601 56.772 57.345 0.045 0.000 1.187 65 W CB 1.317 30.823 29.460 0.076 0.000 1.417 65 W HN -0.077 nan 8.180 nan 0.000 0.557 74 K N 1.358 121.832 120.400 0.125 0.000 2.221 74 K HA 0.482 4.805 4.320 0.005 0.000 0.258 74 K C -0.307 176.441 176.600 0.248 0.000 0.944 74 K CA -0.638 55.724 56.287 0.125 0.000 0.823 74 K CB 1.762 34.309 32.500 0.079 0.000 1.113 74 K HN 0.301 nan 8.250 nan 0.000 0.431 75 N N -0.518 118.271 118.700 0.148 0.000 2.478 75 N HA 0.067 4.810 4.740 0.005 0.000 0.275 75 N C 0.844 176.449 175.510 0.157 0.000 1.221 75 N CA -0.763 52.420 53.050 0.221 0.000 0.979 75 N CB 0.315 38.848 38.487 0.077 0.000 1.202 75 N HN 0.144 nan 8.380 nan 0.000 0.564 76 V N 0.008 120.079 119.914 0.262 0.000 2.469 76 V HA -0.222 3.902 4.120 0.005 0.000 0.251 76 V C 1.837 177.830 176.094 -0.168 0.000 1.064 76 V CA 1.870 64.214 62.300 0.072 0.000 1.066 76 V CB -0.731 31.248 31.823 0.260 0.000 0.667 76 V HN 0.684 nan 8.190 nan 0.000 0.461 77 K N -0.533 119.696 120.400 -0.284 0.000 2.025 77 K HA -0.141 4.182 4.320 0.005 0.000 0.207 77 K C 1.921 178.394 176.600 -0.212 0.000 1.049 77 K CA 1.627 57.670 56.287 -0.407 0.000 0.933 77 K CB -0.430 31.759 32.500 -0.518 0.000 0.714 77 K HN 0.449 nan 8.250 nan 0.000 0.438 78 D N 1.196 121.482 120.400 -0.190 0.000 2.149 78 D HA -0.184 4.459 4.640 0.005 0.000 0.194 78 D C 1.656 177.798 176.300 -0.264 0.000 1.001 78 D CA 1.305 55.202 54.000 -0.172 0.000 0.849 78 D CB -0.100 40.624 40.800 -0.126 0.000 0.939 78 D HN 0.178 nan 8.370 nan 0.000 0.449 79 L N -0.262 120.687 121.223 -0.457 0.000 2.592 79 L HA 0.098 4.441 4.340 0.005 0.000 0.227 79 L C 0.344 176.815 176.870 -0.666 0.000 1.127 79 L CA -0.146 54.230 54.840 -0.774 0.000 0.884 79 L CB -0.157 40.971 42.059 -1.550 0.000 1.065 79 L HN -0.090 nan 8.230 nan 0.000 0.457 80 N N -0.785 117.738 118.700 -0.296 0.000 2.725 80 N HA -0.234 4.509 4.740 0.005 0.000 0.249 80 N C -0.474 175.085 175.510 0.082 0.000 1.103 80 N CA 0.612 53.644 53.050 -0.030 0.000 0.707 80 N CB -1.040 37.421 38.487 -0.043 0.000 1.043 80 N HN 0.168 nan 8.380 nan 0.000 0.553 81 Y N 0.657 120.919 120.300 -0.063 0.000 2.289 81 Y HA 0.385 4.938 4.550 0.005 0.000 0.332 81 Y C 1.463 177.401 175.900 0.064 0.000 1.324 81 Y CA -0.697 57.343 58.100 -0.100 0.000 1.478 81 Y CB 0.513 38.763 38.460 -0.351 0.000 1.378 81 Y HN 0.069 nan 8.280 nan 0.000 0.558 82 E N 0.317 120.626 120.200 0.183 0.000 2.239 82 E HA 0.627 4.980 4.350 0.005 0.000 0.261 82 E C -1.543 175.114 176.600 0.096 0.000 1.016 82 E CA -0.849 55.615 56.400 0.108 0.000 0.882 82 E CB 1.335 31.040 29.700 0.009 0.000 1.190 82 E HN 0.228 nan 8.360 nan 0.000 0.415 83 L N 1.538 122.771 121.223 0.017 0.000 2.381 83 L HA 0.319 4.662 4.340 0.005 0.000 0.274 83 L C -1.308 175.478 176.870 -0.140 0.000 0.988 83 L CA -0.609 54.184 54.840 -0.078 0.000 0.824 83 L CB 1.437 43.380 42.059 -0.193 0.000 1.263 83 L HN 0.327 nan 8.230 nan 0.000 0.410 84 L N 5.231 126.368 121.223 -0.143 0.000 2.264 84 L HA 0.552 4.895 4.340 0.005 0.000 0.287 84 L C -0.802 175.944 176.870 -0.207 0.000 1.039 84 L CA -0.092 54.655 54.840 -0.154 0.000 0.829 84 L CB 0.434 42.411 42.059 -0.137 0.000 1.211 84 L HN 0.313 nan 8.230 nan 0.000 0.427 85 I N 6.872 127.339 120.570 -0.171 0.000 2.304 85 I HA 0.334 4.507 4.170 0.005 0.000 0.291 85 I C -0.280 175.868 176.117 0.051 0.000 1.018 85 I CA -0.439 60.787 61.300 -0.123 0.000 1.260 85 I CB 1.208 39.109 38.000 -0.165 0.000 1.390 85 I HN 0.230 nan 8.210 nan 0.000 0.475 86 V N 5.579 125.486 119.914 -0.013 0.000 2.444 86 V HA 0.316 4.439 4.120 0.005 0.000 0.294 86 V C 0.388 176.543 176.094 0.101 0.000 1.022 86 V CA -0.819 61.492 62.300 0.018 0.000 0.850 86 V CB 1.887 33.603 31.823 -0.180 0.000 0.992 86 V HN 0.853 nan 8.190 nan 0.000 0.426 87 S N 3.787 119.508 115.700 0.035 0.000 2.533 87 S HA 0.409 4.882 4.470 0.005 0.000 0.282 87 S C -0.226 174.317 174.600 -0.095 0.000 1.304 87 S CA -0.368 57.787 58.200 -0.074 0.000 1.063 87 S CB 1.054 63.917 63.200 -0.562 0.000 0.881 87 S HN 0.738 nan 8.310 nan 0.000 0.493 88 Q N 1.854 121.654 119.800 0.000 0.000 3.429 88 Q HA 0.337 4.680 4.340 0.005 0.000 0.237 88 Q C -0.029 175.935 176.000 -0.061 0.000 0.932 88 Q CA -0.663 55.096 55.803 -0.073 0.000 0.731 88 Q CB -0.052 28.723 28.738 0.061 0.000 1.383 88 Q HN 0.767 nan 8.270 nan 0.000 0.446 89 F N -0.176 119.754 119.950 -0.033 0.000 2.269 89 F HA -0.021 4.509 4.527 0.005 0.000 0.301 89 F C 1.678 177.540 175.800 0.103 0.000 1.082 89 F CA 1.382 59.430 58.000 0.079 0.000 1.360 89 F CB -1.054 37.934 39.000 -0.020 0.000 1.041 89 F HN 0.363 nan 8.300 nan 0.000 0.512 90 T N -0.964 113.218 114.554 -0.620 0.000 2.918 90 T HA -0.180 4.173 4.350 0.005 0.000 0.271 90 T C 1.754 176.515 174.700 0.100 0.000 1.104 90 T CA 1.483 63.454 62.100 -0.215 0.000 1.114 90 T CB -1.073 67.565 68.868 -0.384 0.000 0.855 90 T HN 0.543 nan 8.240 nan 0.000 0.518 91 L N -1.116 120.090 121.223 -0.029 0.000 2.376 91 L HA 0.175 4.518 4.340 0.005 0.000 0.219 91 L C 1.411 178.166 176.870 -0.192 0.000 1.133 91 L CA 0.783 55.540 54.840 -0.138 0.000 0.816 91 L CB -0.318 41.588 42.059 -0.256 0.000 0.933 91 L HN 0.261 nan 8.230 nan 0.000 0.449 92 F N -0.406 119.715 119.950 0.286 0.000 2.693 92 F HA 0.238 4.768 4.527 0.004 0.000 0.303 92 F C 1.724 177.679 175.800 0.259 0.000 1.097 92 F CA -0.685 57.482 58.000 0.278 0.000 1.330 92 F CB -0.454 38.713 39.000 0.278 0.000 1.067 92 F HN -0.125 nan 8.300 nan 0.000 0.565 93 G N 1.818 110.879 108.800 0.434 0.000 2.255 93 G HA2 -0.124 3.839 3.960 0.005 0.000 0.267 93 G HA3 -0.124 3.839 3.960 0.005 0.000 0.267 93 G C 0.014 174.861 174.900 -0.089 0.000 1.177 93 G CA -0.254 44.838 45.100 -0.014 0.000 1.027 93 G HN 0.183 nan 8.290 nan 0.000 0.437 94 N N 1.546 120.131 118.700 -0.191 0.000 2.444 94 N HA 0.143 4.886 4.740 0.005 0.000 0.271 94 N C 1.008 176.423 175.510 -0.159 0.000 1.069 94 N CA 0.196 53.175 53.050 -0.119 0.000 0.965 94 N CB 1.155 39.582 38.487 -0.100 0.000 1.092 94 N HN 0.450 nan 8.380 nan 0.000 0.476 95 T N 0.051 114.544 114.554 -0.100 0.000 3.091 95 T HA 0.209 4.562 4.350 0.005 0.000 0.277 95 T C 1.148 175.808 174.700 -0.067 0.000 0.996 95 T CA -0.242 61.802 62.100 -0.094 0.000 0.897 95 T CB 0.193 69.014 68.868 -0.078 0.000 1.109 95 T HN 0.397 nan 8.240 nan 0.000 0.534 96 K N 1.810 122.176 120.400 -0.057 0.000 2.057 96 K HA 0.033 4.356 4.320 0.005 0.000 0.207 96 K C 1.647 178.222 176.600 -0.040 0.000 1.049 96 K CA 1.578 57.841 56.287 -0.040 0.000 0.931 96 K CB -0.165 32.319 32.500 -0.026 0.000 0.714 96 K HN 0.467 nan 8.250 nan 0.000 0.440 97 K N 1.554 121.924 120.400 -0.050 0.000 2.901 97 K HA 0.411 4.734 4.320 0.005 0.000 0.199 97 K C -0.128 176.442 176.600 -0.050 0.000 1.140 97 K CA 0.116 56.377 56.287 -0.043 0.000 1.030 97 K CB 0.431 32.908 32.500 -0.039 0.000 1.437 97 K HN 0.427 nan 8.250 nan 0.000 0.552 98 G N 0.491 109.262 108.800 -0.048 0.000 2.406 98 G HA2 -0.084 3.880 3.960 0.005 0.000 0.680 98 G HA3 -0.084 3.880 3.960 0.005 0.000 0.680 98 G C -0.438 174.429 174.900 -0.054 0.000 1.338 98 G CA -0.465 44.607 45.100 -0.047 0.000 0.941 98 G HN 0.264 nan 8.290 nan 0.000 0.633 99 N N -0.231 118.443 118.700 -0.043 0.000 2.322 99 N HA 0.047 4.791 4.740 0.005 0.000 0.194 99 N C 0.474 175.958 175.510 -0.043 0.000 1.126 99 N CA 0.483 53.509 53.050 -0.040 0.000 0.845 99 N CB 0.597 39.067 38.487 -0.027 0.000 0.976 99 N HN 0.578 nan 8.380 nan 0.000 0.475 100 K N 2.382 122.748 120.400 -0.056 0.000 2.347 100 K HA 0.248 4.571 4.320 0.005 0.000 0.262 100 K C -2.474 174.046 176.600 -0.133 0.000 1.052 100 K CA -1.703 54.549 56.287 -0.059 0.000 0.946 100 K CB 1.135 33.613 32.500 -0.036 0.000 1.220 100 K HN -0.103 nan 8.250 nan 0.000 0.450 101 P HA -0.044 nan 4.420 nan 0.000 0.266 101 P C -1.161 175.722 177.300 -0.695 0.000 1.195 101 P CA 0.200 63.070 63.100 -0.384 0.000 0.768 101 P CB 0.685 32.197 31.700 -0.313 0.000 0.838 102 D N 1.811 121.743 120.400 -0.780 0.000 2.619 102 D HA 0.234 4.877 4.640 0.005 0.000 0.241 102 D C -1.152 174.663 176.300 -0.808 0.000 1.087 102 D CA -0.717 52.803 54.000 -0.800 0.000 0.851 102 D CB 1.214 41.676 40.800 -0.562 0.000 1.474 102 D HN 0.194 nan 8.370 nan 0.000 0.478 103 F N 1.363 121.309 119.950 -0.005 0.000 2.831 103 F HA 0.218 4.748 4.527 0.005 0.000 0.355 103 F C 1.216 177.102 175.800 0.145 0.000 1.341 103 F CA -0.716 57.365 58.000 0.134 0.000 1.201 103 F CB 0.192 39.349 39.000 0.262 0.000 1.058 103 F HN 0.332 nan 8.300 nan 0.000 0.514 104 H N 0.101 119.229 119.070 0.095 0.000 2.491 104 H HA 0.037 4.596 4.556 0.005 0.000 0.290 104 H C 2.041 177.328 175.328 -0.068 0.000 1.050 104 H CA 1.130 57.187 56.048 0.014 0.000 1.309 104 H CB 0.065 29.823 29.762 -0.007 0.000 1.392 104 H HN 0.420 nan 8.280 nan 0.000 0.554 105 L N -0.180 121.060 121.223 0.029 0.000 2.395 105 L HA 0.143 4.486 4.340 0.005 0.000 0.218 105 L C 1.220 177.710 176.870 -0.633 0.000 1.130 105 L CA 0.060 54.713 54.840 -0.312 0.000 0.826 105 L CB -0.215 41.718 42.059 -0.210 0.000 0.941 105 L HN 0.075 nan 8.230 nan 0.000 0.451 106 A N 1.543 124.209 122.820 -0.257 0.000 2.492 106 A HA 0.072 4.395 4.320 0.005 0.000 0.254 106 A C 0.470 177.928 177.584 -0.209 0.000 1.091 106 A CA -0.109 51.800 52.037 -0.213 0.000 0.768 106 A CB -0.028 19.093 19.000 0.202 0.000 1.028 106 A HN 0.228 nan 8.150 nan 0.000 0.498 107 K N 3.074 123.337 120.400 -0.228 0.000 2.524 107 K HA -0.042 4.281 4.320 0.005 0.000 0.279 107 K C 0.580 177.154 176.600 -0.043 0.000 0.993 107 K CA -0.048 56.161 56.287 -0.130 0.000 1.030 107 K CB 0.484 32.925 32.500 -0.099 0.000 0.891 107 K HN 0.837 nan 8.250 nan 0.000 0.488 108 E N 5.541 125.716 120.200 -0.042 0.000 2.481 108 E HA -0.060 4.293 4.350 0.005 0.000 0.263 108 E C -1.869 174.750 176.600 0.031 0.000 0.992 108 E CA -1.108 55.277 56.400 -0.024 0.000 0.938 108 E CB 0.793 30.476 29.700 -0.027 0.000 0.933 108 E HN 0.458 nan 8.360 nan 0.000 0.453 109 P HA -0.144 nan 4.420 nan 0.000 0.217 109 P C 0.495 177.855 177.300 0.101 0.000 1.148 109 P CA 1.396 64.579 63.100 0.138 0.000 0.828 109 P CB 0.247 31.997 31.700 0.084 0.000 0.783 110 N N -0.837 117.886 118.700 0.037 0.000 2.173 110 N HA -0.078 4.665 4.740 0.005 0.000 0.184 110 N C 1.614 177.128 175.510 0.005 0.000 1.025 110 N CA 1.069 54.119 53.050 -0.001 0.000 0.852 110 N CB -0.639 37.849 38.487 0.001 0.000 0.998 110 N HN 0.266 nan 8.380 nan 0.000 0.427 111 E N 0.766 120.990 120.200 0.040 0.000 2.077 111 E HA -0.093 4.260 4.350 0.005 0.000 0.193 111 E C 1.908 178.591 176.600 0.137 0.000 0.989 111 E CA 1.115 57.563 56.400 0.081 0.000 0.800 111 E CB -0.137 29.610 29.700 0.080 0.000 0.746 111 E HN 0.341 nan 8.360 nan 0.000 0.452 112 A N 1.505 124.407 122.820 0.137 0.000 1.908 112 A HA -0.204 4.119 4.320 0.005 0.000 0.218 112 A C 2.213 179.918 177.584 0.202 0.000 1.181 112 A CA 1.328 53.512 52.037 0.245 0.000 0.627 112 A CB -0.637 18.566 19.000 0.338 0.000 0.818 112 A HN 0.247 nan 8.150 nan 0.000 0.445 113 L N 0.027 121.129 121.223 -0.202 0.000 2.012 113 L HA -0.152 4.191 4.340 0.005 0.000 0.210 113 L C 2.236 179.040 176.870 -0.110 0.000 1.073 113 L CA 1.945 56.385 54.840 -0.667 0.000 0.748 113 L CB -0.542 41.022 42.059 -0.825 0.000 0.891 113 L HN 0.447 nan 8.230 nan 0.000 0.431 114 I N -1.485 119.083 120.570 -0.003 0.000 2.179 114 I HA -0.330 3.843 4.170 0.005 0.000 0.242 114 I C 2.338 178.549 176.117 0.156 0.000 1.088 114 I CA 1.709 63.044 61.300 0.058 0.000 1.357 114 I CB -0.479 37.548 38.000 0.045 0.000 1.051 114 I HN 0.238 nan 8.210 nan 0.000 0.409 115 F N 0.600 120.625 119.950 0.124 0.000 2.065 115 F HA -0.357 4.173 4.527 0.004 0.000 0.298 115 F C 2.616 178.597 175.800 0.301 0.000 1.112 115 F CA 2.043 60.177 58.000 0.224 0.000 1.212 115 F CB -0.546 38.607 39.000 0.255 0.000 0.975 115 F HN 0.051 nan 8.300 nan 0.000 0.476 116 Y N 1.317 121.877 120.300 0.433 0.000 2.097 116 Y HA -0.339 4.215 4.550 0.006 0.000 0.282 116 Y C 2.369 178.415 175.900 0.244 0.000 1.152 116 Y CA 2.238 60.563 58.100 0.375 0.000 1.136 116 Y CB -0.828 37.883 38.460 0.419 0.000 0.975 116 Y HN 0.037 nan 8.280 nan 0.000 0.498 117 N N 0.471 119.304 118.700 0.222 0.000 2.104 117 N HA -0.218 4.525 4.740 0.005 0.000 0.190 117 N C 2.109 177.632 175.510 0.021 0.000 1.024 117 N CA 2.274 55.366 53.050 0.070 0.000 0.853 117 N CB -0.666 37.873 38.487 0.086 0.000 1.008 117 N HN 0.566 nan 8.380 nan 0.000 0.424 118 K N 1.560 121.973 120.400 0.021 0.000 2.063 118 K HA -0.038 4.285 4.320 0.005 0.000 0.208 118 K C 2.163 178.875 176.600 0.187 0.000 1.048 118 K CA 1.246 57.518 56.287 -0.025 0.000 0.928 118 K CB -1.084 31.250 32.500 -0.276 0.000 0.713 118 K HN 0.216 nan 8.250 nan 0.000 0.442 119 I N 0.499 121.193 120.570 0.207 0.000 2.226 119 I HA -0.230 3.944 4.170 0.005 0.000 0.245 119 I C 2.277 178.464 176.117 0.117 0.000 1.100 119 I CA 0.951 62.340 61.300 0.148 0.000 1.374 119 I CB -0.216 37.864 38.000 0.134 0.000 1.057 119 I HN 0.231 nan 8.210 nan 0.000 0.413 120 I N 0.528 121.117 120.570 0.033 0.000 2.286 120 I HA -0.275 3.898 4.170 0.005 0.000 0.248 120 I C 2.145 178.333 176.117 0.117 0.000 1.115 120 I CA 1.596 62.934 61.300 0.064 0.000 1.392 120 I CB -1.332 36.596 38.000 -0.120 0.000 1.065 120 I HN 0.271 nan 8.210 nan 0.000 0.418 121 D N 0.619 121.067 120.400 0.080 0.000 2.097 121 D HA -0.220 4.423 4.640 0.005 0.000 0.195 121 D C 2.093 178.455 176.300 0.103 0.000 0.989 121 D CA 1.221 55.266 54.000 0.074 0.000 0.827 121 D CB -0.061 40.763 40.800 0.039 0.000 0.966 121 D HN 0.276 nan 8.370 nan 0.000 0.456 122 E N -0.030 120.246 120.200 0.127 0.000 2.077 122 E HA -0.145 4.208 4.350 0.005 0.000 0.193 122 E C 1.916 178.533 176.600 0.028 0.000 0.989 122 E CA 0.703 57.153 56.400 0.083 0.000 0.800 122 E CB -0.417 29.329 29.700 0.076 0.000 0.746 122 E HN 0.153 nan 8.360 nan 0.000 0.452 123 F N 1.102 121.072 119.950 0.034 0.000 2.095 123 F HA -0.155 4.376 4.527 0.007 0.000 0.298 123 F C 2.129 177.973 175.800 0.073 0.000 1.104 123 F CA 1.602 59.628 58.000 0.043 0.000 1.232 123 F CB -0.235 38.779 39.000 0.024 0.000 0.987 123 F HN 0.025 nan 8.300 nan 0.000 0.475 124 K N -0.011 120.535 120.400 0.243 0.000 2.097 124 K HA -0.157 4.166 4.320 0.005 0.000 0.205 124 K C 2.421 179.087 176.600 0.109 0.000 1.050 124 K CA 1.577 57.944 56.287 0.132 0.000 0.938 124 K CB -0.408 32.134 32.500 0.070 0.000 0.718 124 K HN 0.255 nan 8.250 nan 0.000 0.442 125 K N 1.550 122.010 120.400 0.100 0.000 2.057 125 K HA -0.145 4.178 4.320 0.005 0.000 0.206 125 K C 1.839 178.490 176.600 0.086 0.000 1.050 125 K CA 1.445 57.777 56.287 0.075 0.000 0.935 125 K CB -0.652 31.885 32.500 0.061 0.000 0.715 125 K HN 0.296 nan 8.250 nan 0.000 0.439 126 Q N -2.378 117.482 119.800 0.101 0.000 2.432 126 Q HA 0.078 4.421 4.340 0.005 0.000 0.205 126 Q C 1.022 177.131 176.000 0.182 0.000 0.945 126 Q CA 0.583 56.441 55.803 0.091 0.000 0.924 126 Q CB 0.148 28.900 28.738 0.022 0.000 1.016 126 Q HN 0.719 nan 8.270 nan 0.000 0.503 127 Y N -0.215 120.121 120.300 0.061 0.000 2.888 127 Y HA 0.336 4.889 4.550 0.006 0.000 0.125 127 Y C -0.560 175.363 175.900 0.038 0.000 0.880 127 Y CA 0.603 58.737 58.100 0.057 0.000 1.860 127 Y CB 0.147 38.663 38.460 0.094 0.000 1.224 127 Y HN -0.112 nan 8.280 nan 0.000 0.288 128 N N 0.316 118.961 118.700 -0.091 0.000 2.452 128 N HA 0.276 5.020 4.740 0.005 0.000 0.277 128 N C -0.156 175.231 175.510 -0.205 0.000 1.078 128 N CA 0.097 53.005 53.050 -0.237 0.000 0.947 128 N CB 0.650 38.850 38.487 -0.477 0.000 1.655 128 N HN 0.379 nan 8.380 nan 0.000 0.490 129 D N 0.030 120.367 120.400 -0.104 0.000 2.123 129 D HA -0.217 4.426 4.640 0.005 0.000 0.196 129 D C 1.090 177.332 176.300 -0.097 0.000 0.992 129 D CA 2.180 56.138 54.000 -0.069 0.000 0.833 129 D CB 0.224 41.001 40.800 -0.039 0.000 0.954 129 D HN 0.624 nan 8.370 nan 0.000 0.455 130 D N -1.172 119.152 120.400 -0.127 0.000 2.363 130 D HA -0.055 4.588 4.640 0.005 0.000 0.220 130 D C 1.148 177.354 176.300 -0.156 0.000 0.994 130 D CA 0.598 54.528 54.000 -0.117 0.000 0.890 130 D CB 0.116 40.855 40.800 -0.101 0.000 0.906 130 D HN 0.029 nan 8.370 nan 0.000 0.530 131 K N -0.141 120.105 120.400 -0.257 0.000 2.374 131 K HA 0.154 4.477 4.320 0.005 0.000 0.196 131 K C -0.026 176.475 176.600 -0.166 0.000 1.023 131 K CA -0.065 56.048 56.287 -0.290 0.000 1.103 131 K CB 1.175 33.239 32.500 -0.727 0.000 0.848 131 K HN 0.208 nan 8.250 nan 0.000 0.528 132 I N 2.209 122.701 120.570 -0.129 0.000 2.371 132 I HA 0.225 4.398 4.170 0.005 0.000 0.282 132 I C -0.065 176.002 176.117 -0.083 0.000 1.031 132 I CA -0.971 60.267 61.300 -0.104 0.000 1.180 132 I CB 0.912 38.874 38.000 -0.063 0.000 1.336 132 I HN -0.308 nan 8.210 nan 0.000 0.467 133 K N 6.402 126.751 120.400 -0.087 0.000 2.087 133 K HA 0.723 5.046 4.320 0.005 0.000 0.255 133 K C -0.127 176.447 176.600 -0.042 0.000 0.988 133 K CA -0.428 55.827 56.287 -0.054 0.000 0.915 133 K CB 1.880 34.349 32.500 -0.050 0.000 1.043 133 K HN 0.658 nan 8.250 nan 0.000 0.457 134 I N -2.872 117.706 120.570 0.012 0.000 3.174 134 I HA 0.784 4.957 4.170 0.005 0.000 0.313 134 I C 0.038 176.210 176.117 0.091 0.000 1.155 134 I CA -1.166 60.186 61.300 0.086 0.000 0.977 134 I CB 2.136 40.243 38.000 0.179 0.000 1.248 134 I HN 0.524 nan 8.210 nan 0.000 0.453 135 G N 1.100 109.981 108.800 0.135 0.000 2.613 135 G HA2 0.389 4.352 3.960 0.005 0.000 0.303 135 G HA3 0.389 4.352 3.960 0.005 0.000 0.303 135 G C -1.166 173.796 174.900 0.103 0.000 1.312 135 G CA -0.890 44.252 45.100 0.071 0.000 1.036 135 G HN 0.744 nan 8.290 nan 0.000 0.513 136 K N 0.477 120.912 120.400 0.059 0.000 2.250 136 K HA 0.196 4.520 4.320 0.005 0.000 0.285 136 K C -0.461 176.181 176.600 0.070 0.000 1.097 136 K CA -0.481 55.856 56.287 0.084 0.000 0.913 136 K CB 0.086 32.626 32.500 0.068 0.000 1.179 136 K HN 0.333 nan 8.250 nan 0.000 0.462 137 F N 3.198 123.106 119.950 -0.071 0.000 2.623 137 F HA 0.037 4.566 4.527 0.005 0.000 0.383 137 F C 1.399 177.163 175.800 -0.059 0.000 1.077 137 F CA 1.886 59.788 58.000 -0.164 0.000 1.268 137 F CB 0.470 39.322 39.000 -0.246 0.000 1.053 137 F HN 0.901 nan 8.300 nan 0.000 0.571 138 G N 3.107 111.716 108.800 -0.319 0.000 2.234 138 G HA2 -0.352 3.611 3.960 0.005 0.000 0.260 138 G HA3 -0.352 3.611 3.960 0.005 0.000 0.260 138 G C -0.130 174.782 174.900 0.020 0.000 0.987 138 G CA 0.308 45.365 45.100 -0.072 0.000 0.625 138 G HN 0.711 nan 8.290 nan 0.000 0.532 139 N N -0.731 117.981 118.700 0.020 0.000 2.492 139 N HA 0.533 5.277 4.740 0.005 0.000 0.289 139 N C -0.240 175.301 175.510 0.052 0.000 1.133 139 N CA -0.641 52.447 53.050 0.063 0.000 0.961 139 N CB 0.646 39.180 38.487 0.078 0.000 1.186 139 N HN 0.312 nan 8.380 nan 0.000 0.493 140 Y N 1.277 121.577 120.300 0.001 0.000 2.526 140 Y HA 0.220 4.774 4.550 0.006 0.000 0.330 140 Y C -0.499 175.400 175.900 -0.002 0.000 1.156 140 Y CA 0.273 58.369 58.100 -0.006 0.000 1.419 140 Y CB 0.258 38.718 38.460 0.000 0.000 1.250 140 Y HN 0.363 nan 8.280 nan 0.000 0.540 141 M N 6.125 125.258 119.600 -0.779 0.000 2.518 141 M HA 0.250 4.733 4.480 0.005 0.000 0.300 141 M C -1.088 174.832 176.300 -0.634 0.000 1.175 141 M CA -0.777 54.239 55.300 -0.474 0.000 0.890 141 M CB 1.940 34.397 32.600 -0.238 0.000 1.710 141 M HN 0.626 nan 8.290 nan 0.000 0.453 142 N N 3.397 121.959 118.700 -0.231 0.000 2.444 142 N HA 0.524 5.268 4.740 0.005 0.000 0.262 142 N C -1.853 173.625 175.510 -0.054 0.000 0.974 142 N CA -0.182 52.807 53.050 -0.100 0.000 0.933 142 N CB 1.017 39.541 38.487 0.061 0.000 1.137 142 N HN 0.648 nan 8.380 nan 0.000 0.498 143 I N 2.254 122.799 120.570 -0.042 0.000 2.420 143 I HA 0.215 4.388 4.170 0.005 0.000 0.282 143 I C -0.678 175.447 176.117 0.014 0.000 1.019 143 I CA -0.886 60.410 61.300 -0.007 0.000 1.130 143 I CB 1.467 39.476 38.000 0.015 0.000 1.262 143 I HN 0.170 nan 8.210 nan 0.000 0.454 144 D N 6.551 126.958 120.400 0.011 0.000 2.325 144 D HA 0.295 4.939 4.640 0.005 0.000 0.251 144 D C -0.284 176.026 176.300 0.017 0.000 1.196 144 D CA 0.077 54.086 54.000 0.015 0.000 0.866 144 D CB 2.230 43.037 40.800 0.011 0.000 1.101 144 D HN 0.088 nan 8.370 nan 0.000 0.476 145 V N 2.610 122.540 119.914 0.027 0.000 2.487 145 V HA 0.244 4.367 4.120 0.005 0.000 0.298 145 V C 0.409 176.517 176.094 0.023 0.000 1.028 145 V CA -0.707 61.612 62.300 0.031 0.000 0.860 145 V CB 2.044 33.907 31.823 0.067 0.000 0.991 145 V HN 0.431 nan 8.190 nan 0.000 0.427 146 T N 4.857 119.420 114.554 0.015 0.000 2.997 146 T HA 0.222 4.575 4.350 0.005 0.000 0.311 146 T C 0.317 175.027 174.700 0.017 0.000 1.079 146 T CA -0.236 61.871 62.100 0.013 0.000 0.982 146 T CB -0.570 68.301 68.868 0.006 0.000 1.032 146 T HN 0.559 nan 8.240 nan 0.000 0.581 147 N N 3.376 122.087 118.700 0.019 0.000 2.475 147 N HA 0.029 4.773 4.740 0.005 0.000 0.267 147 N C -0.477 175.040 175.510 0.012 0.000 1.169 147 N CA -0.006 53.054 53.050 0.017 0.000 0.947 147 N CB 0.934 39.429 38.487 0.014 0.000 1.061 147 N HN 0.521 nan 8.380 nan 0.000 0.466 148 D N 1.682 122.088 120.400 0.010 0.000 2.473 148 D HA 0.414 5.057 4.640 0.005 0.000 0.226 148 D C 0.858 177.152 176.300 -0.011 0.000 1.089 148 D CA -0.164 53.847 54.000 0.017 0.000 0.883 148 D CB 0.001 40.835 40.800 0.058 0.000 1.029 148 D HN 0.767 nan 8.370 nan 0.000 0.517 149 G N 4.274 113.069 108.800 -0.008 0.000 2.906 149 G HA2 -0.147 3.816 3.960 0.005 0.000 0.196 149 G HA3 -0.147 3.816 3.960 0.005 0.000 0.196 149 G C -1.847 173.042 174.900 -0.017 0.000 2.215 149 G CA -0.222 44.866 45.100 -0.020 0.000 1.518 149 G HN 0.576 nan 8.290 nan 0.000 0.495 150 P HA 0.738 nan 4.420 nan 0.000 0.279 150 P C -1.021 176.251 177.300 -0.048 0.000 1.276 150 P CA -0.627 62.456 63.100 -0.028 0.000 0.801 150 P CB 1.741 33.430 31.700 -0.017 0.000 1.127 151 V N 0.187 120.061 119.914 -0.066 0.000 2.447 151 V HA 0.325 4.448 4.120 0.005 0.000 0.292 151 V C -0.546 175.511 176.094 -0.061 0.000 1.021 151 V CA -0.372 61.875 62.300 -0.088 0.000 0.850 151 V CB 1.514 33.236 31.823 -0.168 0.000 1.005 151 V HN 0.616 nan 8.190 nan 0.000 0.426 152 T N 6.322 120.857 114.554 -0.032 0.000 2.770 152 T HA 0.651 5.005 4.350 0.005 0.000 0.283 152 T C -0.428 174.282 174.700 0.016 0.000 0.988 152 T CA -0.355 61.746 62.100 0.002 0.000 0.957 152 T CB 1.251 70.124 68.868 0.008 0.000 0.930 152 T HN 0.267 nan 8.240 nan 0.000 0.443 153 I N 3.137 123.727 120.570 0.034 0.000 2.530 153 I HA 0.453 4.626 4.170 0.005 0.000 0.297 153 I C -0.793 175.395 176.117 0.119 0.000 1.011 153 I CA -1.172 60.160 61.300 0.052 0.000 1.107 153 I CB 1.870 39.874 38.000 0.006 0.000 1.285 153 I HN 0.688 nan 8.210 nan 0.000 0.436 154 Y N 6.128 126.430 120.300 0.004 0.000 2.425 154 Y HA 0.693 5.247 4.550 0.006 0.000 0.344 154 Y C -1.108 174.807 175.900 0.025 0.000 0.969 154 Y CA -0.692 57.415 58.100 0.011 0.000 1.052 154 Y CB 1.651 40.107 38.460 -0.006 0.000 1.215 154 Y HN 0.407 nan 8.280 nan 0.000 0.451 155 I N 5.649 125.765 120.570 -0.757 0.000 2.534 155 I HA 0.256 4.429 4.170 0.005 0.000 0.288 155 I C -1.584 174.119 176.117 -0.692 0.000 1.077 155 I CA -0.766 60.250 61.300 -0.473 0.000 1.051 155 I CB 2.010 39.925 38.000 -0.140 0.000 1.234 155 I HN 0.555 nan 8.210 nan 0.000 0.425 156 D N 3.767 123.951 120.400 -0.359 0.000 2.481 156 D HA 0.192 4.835 4.640 0.005 0.000 0.246 156 D C 1.042 177.244 176.300 -0.163 0.000 1.109 156 D CA -0.316 53.566 54.000 -0.198 0.000 0.845 156 D CB 1.878 42.707 40.800 0.048 0.000 1.160 156 D HN 0.674 nan 8.370 nan 0.000 0.534 157 T N 0.691 115.093 114.554 -0.253 0.000 3.007 157 T HA -0.143 4.210 4.350 0.005 0.000 0.270 157 T C 1.147 175.657 174.700 -0.315 0.000 1.107 157 T CA 0.880 62.759 62.100 -0.367 0.000 1.118 157 T CB -0.230 68.421 68.868 -0.361 0.000 0.889 157 T HN 0.400 nan 8.240 nan 0.000 0.506 158 H N 1.350 120.365 119.070 -0.092 0.000 2.566 158 H HA 0.345 4.903 4.556 0.004 0.000 0.280 158 H C -0.090 175.201 175.328 -0.060 0.000 1.042 158 H CA -0.224 55.770 56.048 -0.089 0.000 1.168 158 H CB -0.273 29.433 29.762 -0.094 0.000 1.340 158 H HN 0.505 nan 8.280 nan 0.000 0.597 159 D N 0.000 120.401 120.400 0.002 0.000 6.856 159 D HA 0.000 4.643 4.640 0.005 0.000 0.175 159 D CA 0.000 54.000 54.000 0.000 0.000 0.868 159 D CB 0.000 40.813 40.800 0.021 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683