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 3ko4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.430 55.300 0.217 0.000 0.988 1 M CB 0.000 32.679 32.600 0.132 0.000 1.302 2 R N 1.436 122.016 120.500 0.132 0.000 2.338 2 R HA 0.896 5.236 4.340 -0.000 0.000 0.317 2 R C -0.969 175.304 176.300 -0.045 0.000 0.968 2 R CA -0.795 55.228 56.100 -0.129 0.000 0.849 2 R CB 2.446 32.510 30.300 -0.394 0.000 1.128 2 R HN 0.754 nan 8.270 nan 0.000 0.448 3 V N 4.616 124.458 119.914 -0.121 0.000 2.540 3 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 3 V C -0.741 175.369 176.094 0.027 0.000 1.035 3 V CA -0.726 61.571 62.300 -0.005 0.000 0.873 3 V CB 2.214 34.042 31.823 0.008 0.000 0.992 3 V HN 0.442 nan 8.190 nan 0.000 0.428 4 V N 8.148 128.168 119.914 0.177 0.000 2.370 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 4 V C -0.007 176.232 176.094 0.242 0.000 1.029 4 V CA -0.284 62.155 62.300 0.232 0.000 0.870 4 V CB 1.418 33.373 31.823 0.220 0.000 0.984 4 V HN 0.689 nan 8.190 nan 0.000 0.451 5 I N 5.057 125.718 120.570 0.151 0.000 2.404 5 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 5 I C -0.109 176.068 176.117 0.099 0.000 0.992 5 I CA -0.206 61.154 61.300 0.100 0.000 1.149 5 I CB 1.575 39.600 38.000 0.042 0.000 1.315 5 I HN 0.568 nan 8.210 nan 0.000 0.446 6 Q N 5.674 125.529 119.800 0.092 0.000 2.323 6 Q HA 0.431 4.771 4.340 -0.000 0.000 0.271 6 Q C -0.766 175.239 176.000 0.009 0.000 1.048 6 Q CA -0.912 54.934 55.803 0.073 0.000 0.792 6 Q CB 3.140 31.976 28.738 0.162 0.000 1.280 6 Q HN 0.488 nan 8.270 nan 0.000 0.441 7 R N 1.822 122.290 120.500 -0.054 0.000 2.438 7 R HA 0.425 4.764 4.340 -0.000 0.000 0.287 7 R C -0.643 175.639 176.300 -0.031 0.000 1.077 7 R CA -0.158 55.876 56.100 -0.110 0.000 1.034 7 R CB 0.601 30.710 30.300 -0.319 0.000 0.993 7 R HN 0.483 nan 8.270 nan 0.000 0.459 8 V N 1.604 121.532 119.914 0.024 0.000 2.841 8 V HA 0.390 4.510 4.120 -0.000 0.000 0.310 8 V C 0.233 176.327 176.094 0.000 0.000 1.090 8 V CA -0.995 61.312 62.300 0.011 0.000 0.930 8 V CB 2.235 34.060 31.823 0.004 0.000 1.014 8 V HN 0.738 nan 8.190 nan 0.000 0.425 9 K N 2.063 122.452 120.400 -0.018 0.000 2.305 9 K HA 0.399 4.719 4.320 -0.000 0.000 0.199 9 K C 0.694 177.258 176.600 -0.060 0.000 1.047 9 K CA 1.234 57.493 56.287 -0.045 0.000 0.976 9 K CB 0.513 32.997 32.500 -0.026 0.000 0.765 9 K HN 1.182 nan 8.250 nan 0.000 0.474 10 G N -0.980 107.796 108.800 -0.039 0.000 2.506 10 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 10 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 10 G C -1.862 173.025 174.900 -0.023 0.000 1.425 10 G CA -0.150 44.928 45.100 -0.037 0.000 0.788 10 G HN 0.111 nan 8.290 nan 0.000 0.490 11 A N -0.182 122.625 122.820 -0.022 0.000 2.512 11 A HA 0.668 4.988 4.320 -0.000 0.000 0.294 11 A C -1.251 176.323 177.584 -0.016 0.000 1.054 11 A CA -0.468 51.558 52.037 -0.018 0.000 0.756 11 A CB 0.774 19.755 19.000 -0.032 0.000 1.293 11 A HN 0.974 nan 8.150 nan 0.000 0.395 12 I N 3.118 123.685 120.570 -0.006 0.000 2.390 12 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 12 I C -0.449 175.668 176.117 0.000 0.000 1.016 12 I CA -0.427 60.872 61.300 -0.002 0.000 1.151 12 I CB 1.523 39.526 38.000 0.004 0.000 1.293 12 I HN 0.645 nan 8.210 nan 0.000 0.458 13 L N 6.622 127.843 121.223 -0.003 0.000 2.289 13 L HA 0.554 4.893 4.340 -0.000 0.000 0.285 13 L C -0.393 176.483 176.870 0.010 0.000 1.049 13 L CA 0.188 55.027 54.840 -0.003 0.000 0.804 13 L CB 1.017 43.070 42.059 -0.009 0.000 1.195 13 L HN 0.650 nan 8.230 nan 0.000 0.428 14 S N 4.356 120.065 115.700 0.015 0.000 2.571 14 S HA 0.645 5.115 4.470 -0.000 0.000 0.284 14 S C -0.348 174.286 174.600 0.055 0.000 1.128 14 S CA -0.834 57.388 58.200 0.036 0.000 0.970 14 S CB 1.662 64.888 63.200 0.045 0.000 1.039 14 S HN 0.535 nan 8.310 nan 0.000 0.485 15 V N 1.121 121.076 119.914 0.069 0.000 3.420 15 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 15 V C 0.026 176.190 176.094 0.116 0.000 1.201 15 V CA -1.195 61.166 62.300 0.103 0.000 0.995 15 V CB 0.536 32.408 31.823 0.082 0.000 1.244 15 V HN 0.835 nan 8.190 nan 0.000 0.466 28 E N 4.017 124.245 120.200 0.047 0.000 2.293 28 E HA 0.678 5.027 4.350 -0.000 0.000 0.270 28 E C -1.260 175.362 176.600 0.037 0.000 0.879 28 E CA -0.881 55.541 56.400 0.037 0.000 0.756 28 E CB 2.418 32.137 29.700 0.033 0.000 1.208 28 E HN 0.458 nan 8.360 nan 0.000 0.428 29 I N 4.443 125.030 120.570 0.029 0.000 2.379 29 I HA 0.130 4.299 4.170 -0.000 0.000 0.290 29 I C 0.609 176.740 176.117 0.023 0.000 1.063 29 I CA -0.279 61.036 61.300 0.024 0.000 1.351 29 I CB 0.533 38.544 38.000 0.018 0.000 1.410 29 I HN 0.668 nan 8.210 nan 0.000 0.505 30 I N 1.553 122.139 120.570 0.025 0.000 4.035 30 I HA 0.347 4.517 4.170 -0.000 0.000 0.321 30 I C 0.574 176.704 176.117 0.022 0.000 1.289 30 I CA 0.396 61.712 61.300 0.027 0.000 1.236 30 I CB 0.336 38.358 38.000 0.037 0.000 1.076 30 I HN 0.332 nan 8.210 nan 0.000 0.418 31 S N -0.087 115.622 115.700 0.016 0.000 2.638 31 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 31 S C -1.397 173.203 174.600 0.000 0.000 1.157 31 S CA -0.625 57.580 58.200 0.008 0.000 0.826 31 S CB 2.036 65.241 63.200 0.009 0.000 1.139 31 S HN 0.467 nan 8.310 nan 0.000 0.474 32 E N 1.074 121.270 120.200 -0.006 0.000 2.478 32 E HA 0.446 4.796 4.350 -0.000 0.000 0.293 32 E C -1.755 174.835 176.600 -0.015 0.000 1.011 32 E CA -0.632 55.761 56.400 -0.011 0.000 0.834 32 E CB 0.743 30.440 29.700 -0.005 0.000 1.226 32 E HN 0.677 nan 8.360 nan 0.000 0.419 33 I N 0.443 120.999 120.570 -0.022 0.000 2.846 33 I HA 0.631 4.801 4.170 -0.000 0.000 0.307 33 I C -0.013 176.084 176.117 -0.032 0.000 1.053 33 I CA -1.084 60.200 61.300 -0.026 0.000 1.050 33 I CB 1.823 39.803 38.000 -0.033 0.000 1.239 33 I HN 0.329 nan 8.210 nan 0.000 0.439 34 K N 1.893 122.269 120.400 -0.040 0.000 2.879 34 K HA 0.330 4.650 4.320 -0.000 0.000 0.287 34 K C -0.089 176.434 176.600 -0.128 0.000 0.988 34 K CA -0.622 55.627 56.287 -0.064 0.000 1.528 34 K CB -0.341 32.131 32.500 -0.047 0.000 2.046 34 K HN 0.589 nan 8.250 nan 0.000 0.785 35 N N 0.917 119.465 118.700 -0.254 0.000 2.412 35 N HA 0.136 4.876 4.740 -0.000 0.000 0.254 35 N C 0.528 175.732 175.510 -0.510 0.000 1.232 35 N CA 0.989 53.727 53.050 -0.520 0.000 0.880 35 N CB 0.731 38.542 38.487 -1.127 0.000 1.076 35 N HN 0.664 nan 8.380 nan 0.000 0.458 36 G N 1.014 109.700 108.800 -0.190 0.000 2.534 36 G HA2 0.158 4.118 3.960 -0.000 0.000 0.142 36 G HA3 0.158 4.118 3.960 -0.000 0.000 0.142 36 G C -1.767 173.299 174.900 0.277 0.000 1.178 36 G CA -0.702 44.451 45.100 0.089 0.000 1.037 36 G HN 0.396 nan 8.290 nan 0.000 0.474 37 L N 0.762 122.074 121.223 0.149 0.000 2.436 37 L HA 0.648 4.987 4.340 -0.000 0.000 0.268 37 L C -0.792 176.049 176.870 -0.049 0.000 0.974 37 L CA -0.726 54.163 54.840 0.081 0.000 0.826 37 L CB 2.274 44.400 42.059 0.112 0.000 1.291 37 L HN 0.625 nan 8.230 nan 0.000 0.406 38 I N 2.559 123.072 120.570 -0.094 0.000 2.331 38 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 38 I C -0.798 175.128 176.117 -0.318 0.000 0.998 38 I CA -0.100 61.044 61.300 -0.260 0.000 1.267 38 I CB 0.776 38.573 38.000 -0.338 0.000 1.386 38 I HN 0.627 nan 8.210 nan 0.000 0.476 39 C N 7.629 126.711 119.300 -0.363 0.000 2.291 39 C HA 0.418 4.877 4.460 -0.000 0.000 0.322 39 C C -0.359 174.487 174.990 -0.240 0.000 1.205 39 C CA -0.749 58.147 59.018 -0.204 0.000 1.495 39 C CB -0.644 27.045 27.740 -0.084 0.000 2.127 39 C HN 0.539 nan 8.230 nan 0.000 0.452 40 F N 3.388 123.356 119.950 0.029 0.000 2.434 40 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 40 F C 0.505 176.335 175.800 0.051 0.000 1.136 40 F CA -0.109 57.906 58.000 0.025 0.000 1.157 40 F CB 0.308 39.305 39.000 -0.006 0.000 1.167 40 F HN 0.391 nan 8.300 nan 0.000 0.539 41 L N 3.275 124.629 121.223 0.218 0.000 2.295 41 L HA 0.695 5.035 4.340 -0.000 0.000 0.285 41 L C 0.238 177.256 176.870 0.246 0.000 1.035 41 L CA -0.416 54.558 54.840 0.222 0.000 0.806 41 L CB 1.324 43.545 42.059 0.269 0.000 1.214 41 L HN 0.707 nan 8.230 nan 0.000 0.426 42 G N 5.024 113.983 108.800 0.265 0.000 2.416 42 G HA2 0.648 4.608 3.960 -0.000 0.000 0.329 42 G HA3 0.648 4.608 3.960 -0.000 0.000 0.329 42 G C -1.020 174.262 174.900 0.635 0.000 1.173 42 G CA -0.477 44.888 45.100 0.441 0.000 0.929 42 G HN 0.527 nan 8.290 nan 0.000 0.475 43 I N 1.821 122.769 120.570 0.630 0.000 2.382 43 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 43 I C 0.143 176.333 176.117 0.121 0.000 1.002 43 I CA -0.766 60.802 61.300 0.446 0.000 1.135 43 I CB 1.619 39.884 38.000 0.442 0.000 1.288 43 I HN 0.492 nan 8.210 nan 0.000 0.448 44 H N 6.646 125.612 119.070 -0.173 0.000 2.646 44 H HA 0.106 4.662 4.556 -0.000 0.000 0.325 44 H C 0.783 175.989 175.328 -0.203 0.000 1.075 44 H CA -0.317 55.415 56.048 -0.527 0.000 1.421 44 H CB 1.364 30.949 29.762 -0.295 0.000 1.461 44 H HN 0.703 nan 8.280 nan 0.000 0.525 45 K N 3.237 123.271 120.400 -0.610 0.000 2.163 45 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 45 K C 0.422 176.850 176.600 -0.286 0.000 1.048 45 K CA 1.850 57.901 56.287 -0.394 0.000 0.928 45 K CB 0.048 32.319 32.500 -0.382 0.000 0.716 45 K HN 0.366 nan 8.250 nan 0.000 0.459 46 N N 1.392 119.919 118.700 -0.288 0.000 2.635 46 N HA 0.118 4.858 4.740 -0.000 0.000 0.307 46 N C -1.328 174.223 175.510 0.069 0.000 1.433 46 N CA -0.113 52.892 53.050 -0.075 0.000 0.973 46 N CB 0.499 38.965 38.487 -0.036 0.000 1.304 46 N HN 0.201 nan 8.380 nan 0.000 0.507 47 D N 0.596 121.003 120.400 0.013 0.000 2.225 47 D HA 0.128 4.768 4.640 -0.000 0.000 0.248 47 D C 0.794 177.055 176.300 -0.065 0.000 1.096 47 D CA 0.103 54.139 54.000 0.060 0.000 0.863 47 D CB 1.664 42.506 40.800 0.070 0.000 1.156 47 D HN 0.241 nan 8.370 nan 0.000 0.450 48 T N -0.784 113.814 114.554 0.074 0.000 2.770 48 T HA 0.056 4.406 4.350 -0.000 0.000 0.281 48 T C 1.282 176.180 174.700 0.330 0.000 0.981 48 T CA -0.846 61.330 62.100 0.126 0.000 0.955 48 T CB 1.030 69.985 68.868 0.145 0.000 1.060 48 T HN 0.545 nan 8.240 nan 0.000 0.531 49 W N 0.699 122.148 121.300 0.248 0.000 2.699 49 W HA -0.047 4.612 4.660 -0.000 0.000 0.249 49 W C 1.005 177.654 176.519 0.216 0.000 1.280 49 W CA 0.582 58.145 57.345 0.363 0.000 1.345 49 W CB 0.031 29.645 29.460 0.257 0.000 1.128 49 W HN 0.726 nan 8.180 nan 0.000 0.642 50 E N 0.647 120.891 120.200 0.073 0.000 2.112 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 50 E C 1.346 177.908 176.600 -0.063 0.000 0.979 50 E CA 1.282 57.655 56.400 -0.044 0.000 0.814 50 E CB -0.709 29.014 29.700 0.040 0.000 0.762 50 E HN 0.283 nan 8.360 nan 0.000 0.460 51 D N 1.395 121.816 120.400 0.036 0.000 2.123 51 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 51 D C 1.887 178.190 176.300 0.004 0.000 0.992 51 D CA 1.726 55.768 54.000 0.070 0.000 0.833 51 D CB -0.196 40.688 40.800 0.141 0.000 0.954 51 D HN 0.199 nan 8.370 nan 0.000 0.455 52 A N 0.233 122.995 122.820 -0.097 0.000 1.858 52 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 52 A C 2.089 179.312 177.584 -0.602 0.000 1.190 52 A CA 0.979 52.764 52.037 -0.420 0.000 0.617 52 A CB -0.890 17.585 19.000 -0.875 0.000 0.827 52 A HN 0.221 nan 8.150 nan 0.000 0.443 53 L N -1.927 118.841 121.223 -0.759 0.000 2.127 53 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 53 L C 2.326 179.022 176.870 -0.289 0.000 1.089 53 L CA 1.922 56.402 54.840 -0.601 0.000 0.757 53 L CB -0.622 41.131 42.059 -0.509 0.000 0.899 53 L HN 0.582 nan 8.230 nan 0.000 0.434 54 Y N -1.166 118.968 120.300 -0.276 0.000 2.286 54 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 54 Y C 2.264 178.067 175.900 -0.163 0.000 1.124 54 Y CA 1.117 59.112 58.100 -0.174 0.000 1.178 54 Y CB 0.098 38.488 38.460 -0.117 0.000 1.010 54 Y HN 0.063 nan 8.280 nan 0.000 0.536 55 I N 0.150 120.605 120.570 -0.192 0.000 2.394 55 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 55 I C 2.239 178.205 176.117 -0.251 0.000 1.136 55 I CA 1.265 62.444 61.300 -0.201 0.000 1.425 55 I CB -1.046 36.912 38.000 -0.071 0.000 1.079 55 I HN 0.315 nan 8.210 nan 0.000 0.425 56 I N 0.302 120.614 120.570 -0.431 0.000 2.233 56 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 56 I C 2.782 178.684 176.117 -0.357 0.000 1.093 56 I CA 0.930 61.808 61.300 -0.703 0.000 1.380 56 I CB -0.355 37.026 38.000 -1.033 0.000 1.067 56 I HN 0.147 nan 8.210 nan 0.000 0.413 57 R N 1.274 121.585 120.500 -0.315 0.000 2.091 57 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 57 R C 2.291 178.466 176.300 -0.208 0.000 1.136 57 R CA 1.440 57.410 56.100 -0.217 0.000 0.959 57 R CB -0.032 30.149 30.300 -0.199 0.000 0.856 57 R HN 0.084 nan 8.270 nan 0.000 0.437 58 K N 0.522 120.718 120.400 -0.340 0.000 2.002 58 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 58 K C 2.208 178.742 176.600 -0.109 0.000 1.048 58 K CA 1.485 57.593 56.287 -0.299 0.000 0.930 58 K CB -0.874 31.341 32.500 -0.474 0.000 0.714 58 K HN 0.293 nan 8.250 nan 0.000 0.438 59 C N 1.052 120.336 119.300 -0.027 0.000 2.401 59 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 59 C C 2.873 177.915 174.990 0.088 0.000 1.233 59 C CA 0.687 59.761 59.018 0.093 0.000 1.753 59 C CB -1.021 26.896 27.740 0.296 0.000 2.029 59 C HN 0.350 nan 8.230 nan 0.000 0.478 60 L N 0.672 121.946 121.223 0.086 0.000 1.982 60 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 60 L C 2.121 178.985 176.870 -0.009 0.000 1.078 60 L CA 1.505 56.347 54.840 0.003 0.000 0.749 60 L CB -0.760 41.302 42.059 0.005 0.000 0.894 60 L HN 0.250 nan 8.230 nan 0.000 0.436 61 N N -0.007 118.685 118.700 -0.013 0.000 2.494 61 N HA 0.046 4.785 4.740 -0.000 0.000 0.182 61 N C 0.418 175.947 175.510 0.031 0.000 1.076 61 N CA 0.348 53.399 53.050 0.001 0.000 0.908 61 N CB -0.238 38.241 38.487 -0.014 0.000 0.967 61 N HN 0.184 nan 8.380 nan 0.000 0.449 62 L N 1.651 122.893 121.223 0.031 0.000 2.534 62 L HA 0.027 4.367 4.340 -0.000 0.000 0.271 62 L C 0.244 177.194 176.870 0.133 0.000 1.178 62 L CA 0.148 55.020 54.840 0.052 0.000 0.907 62 L CB 0.346 42.419 42.059 0.024 0.000 1.164 62 L HN -0.125 nan 8.230 nan 0.000 0.482 63 R N 5.229 125.817 120.500 0.147 0.000 2.230 63 R HA 0.288 4.628 4.340 -0.000 0.000 0.337 63 R C 0.271 176.735 176.300 0.273 0.000 1.063 63 R CA -0.070 56.166 56.100 0.227 0.000 0.935 63 R CB 0.566 30.979 30.300 0.188 0.000 1.121 63 R HN 0.627 nan 8.270 nan 0.000 0.486 64 L N 1.354 122.709 121.223 0.221 0.000 2.966 64 L HA 0.305 4.645 4.340 -0.000 0.000 0.262 64 L C -0.096 176.568 176.870 -0.343 0.000 1.165 64 L CA -0.323 54.523 54.840 0.009 0.000 0.978 64 L CB 0.422 42.315 42.059 -0.278 0.000 1.337 64 L HN 0.471 nan 8.230 nan 0.000 0.563 65 W N 2.227 123.543 121.300 0.026 0.000 2.311 65 W HA 0.265 4.925 4.660 -0.000 0.000 0.317 65 W C -0.286 176.176 176.519 -0.094 0.000 1.065 65 W CA -0.788 56.535 57.345 -0.037 0.000 1.364 65 W CB 0.835 30.321 29.460 0.044 0.000 1.233 65 W HN 0.060 nan 8.180 nan 0.000 0.409 66 N N 3.436 122.072 118.700 -0.107 0.000 2.434 66 N HA -0.096 4.644 4.740 -0.000 0.000 0.273 66 N C 0.168 175.664 175.510 -0.023 0.000 1.210 66 N CA 0.341 53.290 53.050 -0.169 0.000 0.992 66 N CB -0.225 38.040 38.487 -0.371 0.000 1.355 66 N HN 0.167 nan 8.380 nan 0.000 0.495 67 N N 1.622 120.341 118.700 0.032 0.000 2.434 67 N HA -0.115 4.625 4.740 -0.000 0.000 0.268 67 N C -0.543 174.974 175.510 0.011 0.000 1.256 67 N CA -0.096 52.976 53.050 0.037 0.000 0.914 67 N CB 0.261 38.772 38.487 0.040 0.000 1.088 67 N HN 0.315 nan 8.380 nan 0.000 0.478 68 D N 2.955 123.361 120.400 0.010 0.000 2.659 68 D HA -0.109 4.531 4.640 -0.000 0.000 0.275 68 D C 0.963 177.263 176.300 0.001 0.000 1.407 68 D CA 1.117 55.117 54.000 0.001 0.000 1.033 68 D CB -0.239 40.564 40.800 0.005 0.000 1.139 68 D HN 0.847 nan 8.370 nan 0.000 0.565 69 N N 1.947 120.646 118.700 -0.002 0.000 2.459 69 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 69 N C -0.878 174.636 175.510 0.006 0.000 1.659 69 N CA 0.327 53.379 53.050 0.004 0.000 3.297 69 N CB -0.581 37.911 38.487 0.008 0.000 1.510 69 N HN 0.228 nan 8.380 nan 0.000 1.133 70 K N -0.039 120.366 120.400 0.009 0.000 2.267 70 K HA 0.622 4.942 4.320 -0.000 0.000 0.236 70 K C -0.689 175.906 176.600 -0.008 0.000 1.030 70 K CA -0.047 56.252 56.287 0.020 0.000 0.930 70 K CB 1.479 34.002 32.500 0.040 0.000 1.182 70 K HN 0.402 nan 8.250 nan 0.000 0.474 71 T N -2.788 111.776 114.554 0.018 0.000 2.908 71 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 71 T C -0.691 174.040 174.700 0.050 0.000 1.034 71 T CA -0.814 61.232 62.100 -0.090 0.000 1.010 71 T CB 0.399 69.242 68.868 -0.041 0.000 1.068 71 T HN 0.794 nan 8.240 nan 0.000 0.481 72 W N 0.339 121.649 121.300 0.016 0.000 6.170 72 W HA -0.174 4.486 4.660 0.000 0.000 0.394 72 W C 0.510 177.056 176.519 0.044 0.000 1.480 72 W CA 0.763 58.115 57.345 0.012 0.000 1.027 72 W CB -1.918 27.538 29.460 -0.007 0.000 2.638 72 W HN 0.951 nan 8.180 nan 0.000 1.547 73 D N -0.043 120.457 120.400 0.167 0.000 2.323 73 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 73 D C 0.974 177.365 176.300 0.152 0.000 0.973 73 D CA 1.121 55.205 54.000 0.141 0.000 0.890 73 D CB 0.363 41.215 40.800 0.088 0.000 1.011 73 D HN -0.232 nan 8.370 nan 0.000 0.499 74 K N 0.925 121.450 120.400 0.208 0.000 2.259 74 K HA 0.338 4.658 4.320 -0.000 0.000 0.252 74 K C -0.204 176.623 176.600 0.379 0.000 0.936 74 K CA -0.694 55.722 56.287 0.216 0.000 0.810 74 K CB 1.664 34.253 32.500 0.147 0.000 1.143 74 K HN 0.209 nan 8.250 nan 0.000 0.427 75 N N -1.057 117.792 118.700 0.248 0.000 2.620 75 N HA 0.190 4.930 4.740 -0.000 0.000 0.307 75 N C 0.973 176.518 175.510 0.058 0.000 1.316 75 N CA -0.609 52.632 53.050 0.319 0.000 0.931 75 N CB -0.288 38.297 38.487 0.162 0.000 1.116 75 N HN 0.057 nan 8.380 nan 0.000 0.573 76 V N -0.399 119.503 119.914 -0.020 0.000 2.255 76 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 76 V C 2.066 177.950 176.094 -0.350 0.000 1.038 76 V CA 1.537 63.656 62.300 -0.302 0.000 1.008 76 V CB -1.134 30.526 31.823 -0.271 0.000 0.645 76 V HN 0.578 nan 8.190 nan 0.000 0.449 77 K N 0.581 120.751 120.400 -0.383 0.000 2.089 77 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 77 K C 1.886 178.460 176.600 -0.043 0.000 1.048 77 K CA 2.024 58.230 56.287 -0.134 0.000 0.926 77 K CB -0.635 31.836 32.500 -0.049 0.000 0.714 77 K HN 0.458 nan 8.250 nan 0.000 0.448 78 D N 0.980 121.318 120.400 -0.105 0.000 2.133 78 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 78 D C 1.577 177.748 176.300 -0.215 0.000 1.001 78 D CA 1.208 55.140 54.000 -0.113 0.000 0.844 78 D CB -0.099 40.654 40.800 -0.080 0.000 0.944 78 D HN 0.184 nan 8.370 nan 0.000 0.447 79 L N 0.212 121.192 121.223 -0.404 0.000 2.700 79 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 79 L C 0.424 176.854 176.870 -0.733 0.000 1.156 79 L CA -0.117 54.311 54.840 -0.688 0.000 0.946 79 L CB -0.396 40.974 42.059 -1.149 0.000 1.216 79 L HN 0.162 nan 8.230 nan 0.000 0.493 80 N N 0.352 118.858 118.700 -0.323 0.000 2.725 80 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 80 N C -0.680 174.799 175.510 -0.051 0.000 1.031 80 N CA 0.190 53.177 53.050 -0.105 0.000 0.720 80 N CB -0.332 38.082 38.487 -0.121 0.000 0.930 80 N HN 0.189 nan 8.380 nan 0.000 0.543 81 Y N 0.573 120.830 120.300 -0.072 0.000 2.593 81 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 81 Y C 0.950 176.857 175.900 0.012 0.000 1.223 81 Y CA -0.685 57.337 58.100 -0.130 0.000 1.350 81 Y CB 0.633 38.862 38.460 -0.385 0.000 1.499 81 Y HN 0.086 nan 8.280 nan 0.000 0.554 82 E N 0.137 120.436 120.200 0.164 0.000 2.281 82 E HA 0.630 4.980 4.350 -0.000 0.000 0.262 82 E C -1.730 174.890 176.600 0.033 0.000 0.933 82 E CA -0.907 55.559 56.400 0.110 0.000 0.809 82 E CB 2.019 31.750 29.700 0.052 0.000 1.242 82 E HN 0.180 nan 8.360 nan 0.000 0.418 83 L N 1.949 123.160 121.223 -0.020 0.000 2.406 83 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 83 L C -1.391 175.386 176.870 -0.155 0.000 0.980 83 L CA -0.497 54.266 54.840 -0.128 0.000 0.831 83 L CB 1.568 43.458 42.059 -0.281 0.000 1.253 83 L HN 0.380 nan 8.230 nan 0.000 0.406 84 L N 5.358 126.491 121.223 -0.149 0.000 2.295 84 L HA 0.699 5.039 4.340 -0.000 0.000 0.285 84 L C -1.042 175.712 176.870 -0.192 0.000 1.035 84 L CA 0.036 54.788 54.840 -0.146 0.000 0.806 84 L CB 0.893 42.876 42.059 -0.127 0.000 1.214 84 L HN 0.333 nan 8.230 nan 0.000 0.426 85 I N 6.866 127.361 120.570 -0.126 0.000 2.439 85 I HA 0.396 4.565 4.170 -0.000 0.000 0.283 85 I C -0.679 175.499 176.117 0.101 0.000 1.023 85 I CA -0.480 60.785 61.300 -0.059 0.000 1.100 85 I CB 1.482 39.446 38.000 -0.060 0.000 1.238 85 I HN 0.313 nan 8.210 nan 0.000 0.445 86 V N 4.009 123.932 119.914 0.014 0.000 2.555 86 V HA 0.352 4.471 4.120 -0.000 0.000 0.302 86 V C 0.546 176.669 176.094 0.048 0.000 1.038 86 V CA -0.766 61.545 62.300 0.018 0.000 0.887 86 V CB 2.092 33.858 31.823 -0.096 0.000 0.991 86 V HN 0.798 nan 8.190 nan 0.000 0.434 87 S N 4.005 119.650 115.700 -0.091 0.000 2.430 87 S HA 0.217 4.686 4.470 -0.000 0.000 0.282 87 S C -0.241 174.358 174.600 -0.002 0.000 1.186 87 S CA -0.387 57.751 58.200 -0.103 0.000 1.060 87 S CB -0.133 62.866 63.200 -0.335 0.000 0.966 87 S HN 0.641 nan 8.310 nan 0.000 0.501 88 Q N 4.662 124.522 119.800 0.099 0.000 2.381 88 Q HA 0.221 4.561 4.340 -0.000 0.000 0.263 88 Q C 0.386 176.445 176.000 0.098 0.000 1.030 88 Q CA -0.380 55.448 55.803 0.041 0.000 0.772 88 Q CB 1.054 29.824 28.738 0.053 0.000 1.232 88 Q HN 0.907 nan 8.270 nan 0.000 0.476 89 F N 0.301 120.243 119.950 -0.014 0.000 2.367 89 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 89 F C 1.860 177.723 175.800 0.104 0.000 1.094 89 F CA 0.890 58.944 58.000 0.090 0.000 1.409 89 F CB -0.554 38.426 39.000 -0.034 0.000 1.064 89 F HN 0.374 nan 8.300 nan 0.000 0.528 90 T N -0.360 113.665 114.554 -0.882 0.000 2.918 90 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 90 T C 1.618 176.262 174.700 -0.093 0.000 1.104 90 T CA 1.441 63.149 62.100 -0.653 0.000 1.114 90 T CB -1.105 67.348 68.868 -0.691 0.000 0.855 90 T HN 0.535 nan 8.240 nan 0.000 0.518 91 L N -0.959 120.197 121.223 -0.113 0.000 2.549 91 L HA 0.198 4.538 4.340 -0.000 0.000 0.229 91 L C 0.896 177.585 176.870 -0.303 0.000 1.158 91 L CA 0.595 55.313 54.840 -0.203 0.000 0.842 91 L CB -0.440 41.451 42.059 -0.281 0.000 0.952 91 L HN 0.248 nan 8.230 nan 0.000 0.452 92 F N -0.330 119.749 119.950 0.214 0.000 2.750 92 F HA 0.298 4.825 4.527 -0.000 0.000 0.297 92 F C 1.436 177.409 175.800 0.287 0.000 1.138 92 F CA -0.700 57.458 58.000 0.263 0.000 1.346 92 F CB 0.110 39.310 39.000 0.334 0.000 0.965 92 F HN -0.139 nan 8.300 nan 0.000 0.514 93 G N 1.023 110.028 108.800 0.343 0.000 2.444 93 G HA2 0.058 4.018 3.960 -0.000 0.000 0.303 93 G HA3 0.058 4.018 3.960 -0.000 0.000 0.303 93 G C -0.035 174.846 174.900 -0.031 0.000 1.032 93 G CA -0.469 44.685 45.100 0.091 0.000 1.137 93 G HN 0.301 nan 8.290 nan 0.000 0.430 94 N N 1.289 119.951 118.700 -0.063 0.000 2.356 94 N HA 0.061 4.801 4.740 -0.000 0.000 0.252 94 N C 1.274 176.733 175.510 -0.086 0.000 1.241 94 N CA 1.007 54.031 53.050 -0.044 0.000 0.861 94 N CB 0.806 39.276 38.487 -0.028 0.000 1.075 94 N HN 0.330 nan 8.380 nan 0.000 0.461 95 T N -0.501 114.022 114.554 -0.052 0.000 3.111 95 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 95 T C 1.056 175.733 174.700 -0.038 0.000 0.983 95 T CA -0.419 61.648 62.100 -0.055 0.000 0.900 95 T CB -0.081 68.755 68.868 -0.052 0.000 1.132 95 T HN 0.437 nan 8.240 nan 0.000 0.531 96 K N 1.092 121.475 120.400 -0.027 0.000 2.103 96 K HA 0.083 4.402 4.320 -0.000 0.000 0.204 96 K C 2.117 178.707 176.600 -0.017 0.000 1.052 96 K CA 0.819 57.096 56.287 -0.018 0.000 0.945 96 K CB 0.013 32.509 32.500 -0.007 0.000 0.722 96 K HN 0.124 nan 8.250 nan 0.000 0.443 97 K N -0.106 120.282 120.400 -0.021 0.000 2.001 97 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 97 K C 1.031 177.620 176.600 -0.017 0.000 1.048 97 K CA 1.598 57.876 56.287 -0.016 0.000 0.932 97 K CB -0.019 32.472 32.500 -0.015 0.000 0.715 97 K HN 0.245 nan 8.250 nan 0.000 0.437 98 G N -1.683 107.102 108.800 -0.025 0.000 2.899 98 G HA2 0.105 4.065 3.960 -0.000 0.000 0.137 98 G HA3 0.105 4.065 3.960 -0.000 0.000 0.137 98 G C -1.162 173.722 174.900 -0.027 0.000 1.198 98 G CA -0.524 44.563 45.100 -0.021 0.000 1.126 98 G HN 0.078 nan 8.290 nan 0.000 0.589 99 N N 1.258 119.943 118.700 -0.024 0.000 2.671 99 N HA 0.303 5.043 4.740 -0.000 0.000 0.303 99 N C -0.708 174.786 175.510 -0.027 0.000 1.351 99 N CA 0.094 53.130 53.050 -0.024 0.000 0.991 99 N CB 1.016 39.493 38.487 -0.016 0.000 1.307 99 N HN 0.423 nan 8.380 nan 0.000 0.512 100 K N 1.334 121.706 120.400 -0.046 0.000 2.690 100 K HA 0.233 4.553 4.320 -0.000 0.000 0.264 100 K C -2.961 173.557 176.600 -0.138 0.000 1.040 100 K CA -1.067 55.183 56.287 -0.061 0.000 0.946 100 K CB 1.957 34.434 32.500 -0.039 0.000 1.268 100 K HN -0.089 nan 8.250 nan 0.000 0.473 101 P HA 0.076 nan 4.420 nan 0.000 0.276 101 P C -1.272 175.520 177.300 -0.847 0.000 1.243 101 P CA -0.023 62.820 63.100 -0.428 0.000 0.768 101 P CB 0.806 32.290 31.700 -0.360 0.000 0.856 102 D N 2.902 122.910 120.400 -0.652 0.000 2.256 102 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 102 D C -0.681 175.280 176.300 -0.564 0.000 1.062 102 D CA -0.662 52.962 54.000 -0.626 0.000 0.832 102 D CB 0.713 41.390 40.800 -0.205 0.000 1.135 102 D HN 0.189 nan 8.370 nan 0.000 0.484 103 F N 0.985 120.911 119.950 -0.039 0.000 2.750 103 F HA 0.219 4.746 4.527 -0.000 0.000 0.297 103 F C 1.085 176.913 175.800 0.048 0.000 1.138 103 F CA -0.757 57.304 58.000 0.103 0.000 1.346 103 F CB -0.427 38.742 39.000 0.281 0.000 0.965 103 F HN 0.436 nan 8.300 nan 0.000 0.514 104 H N 0.410 119.597 119.070 0.195 0.000 2.898 104 H HA 0.067 4.623 4.556 -0.000 0.000 0.291 104 H C 1.307 176.693 175.328 0.096 0.000 1.101 104 H CA 0.210 56.330 56.048 0.120 0.000 1.210 104 H CB 0.156 29.959 29.762 0.068 0.000 1.278 104 H HN 0.317 nan 8.280 nan 0.000 0.640 105 L N -1.029 120.322 121.223 0.214 0.000 3.227 105 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 105 L C 0.886 177.743 176.870 -0.021 0.000 1.161 105 L CA 0.167 55.088 54.840 0.135 0.000 1.048 105 L CB 0.152 42.367 42.059 0.260 0.000 1.541 105 L HN 0.151 nan 8.230 nan 0.000 0.590 106 A N 0.628 123.503 122.820 0.091 0.000 2.386 106 A HA 0.263 4.582 4.320 -0.000 0.000 0.246 106 A C 0.332 177.858 177.584 -0.097 0.000 1.089 106 A CA -0.092 51.940 52.037 -0.009 0.000 0.790 106 A CB 0.043 19.211 19.000 0.280 0.000 1.042 106 A HN 0.253 nan 8.150 nan 0.000 0.497 107 K N 0.390 120.730 120.400 -0.100 0.000 2.319 107 K HA 0.035 4.355 4.320 -0.000 0.000 0.265 107 K C 0.152 176.746 176.600 -0.009 0.000 1.000 107 K CA -0.164 56.080 56.287 -0.071 0.000 0.943 107 K CB 0.385 32.874 32.500 -0.018 0.000 0.950 107 K HN 0.686 nan 8.250 nan 0.000 0.485 108 E N 4.219 124.410 120.200 -0.015 0.000 2.265 108 E HA 0.009 4.359 4.350 -0.000 0.000 0.272 108 E C -1.893 174.729 176.600 0.038 0.000 1.067 108 E CA -1.797 54.605 56.400 0.004 0.000 0.900 108 E CB 0.983 30.682 29.700 -0.001 0.000 1.017 108 E HN 0.442 nan 8.360 nan 0.000 0.431 109 P HA -0.274 nan 4.420 nan 0.000 0.226 109 P C 0.837 178.239 177.300 0.171 0.000 1.154 109 P CA 1.472 64.651 63.100 0.132 0.000 0.918 109 P CB 0.252 31.982 31.700 0.049 0.000 0.790 110 N N -0.675 118.076 118.700 0.086 0.000 2.058 110 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 110 N C 1.712 177.239 175.510 0.028 0.000 1.037 110 N CA 1.318 54.398 53.050 0.050 0.000 0.848 110 N CB -0.615 37.892 38.487 0.032 0.000 1.021 110 N HN 0.391 nan 8.380 nan 0.000 0.422 111 E N 1.043 121.266 120.200 0.038 0.000 2.047 111 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 111 E C 2.087 178.747 176.600 0.100 0.000 0.987 111 E CA 0.882 57.309 56.400 0.045 0.000 0.799 111 E CB -0.145 29.563 29.700 0.013 0.000 0.752 111 E HN 0.314 nan 8.360 nan 0.000 0.449 112 A N 1.675 124.571 122.820 0.126 0.000 1.940 112 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 112 A C 2.214 179.896 177.584 0.164 0.000 1.190 112 A CA 1.646 53.823 52.037 0.234 0.000 0.647 112 A CB -0.735 18.432 19.000 0.279 0.000 0.821 112 A HN 0.270 nan 8.150 nan 0.000 0.457 113 L N -0.000 121.143 121.223 -0.133 0.000 2.017 113 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 113 L C 2.221 178.993 176.870 -0.163 0.000 1.073 113 L CA 2.134 56.612 54.840 -0.603 0.000 0.745 113 L CB -0.579 41.061 42.059 -0.699 0.000 0.894 113 L HN 0.458 nan 8.230 nan 0.000 0.432 114 I N -1.496 119.060 120.570 -0.023 0.000 2.252 114 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 114 I C 2.393 178.596 176.117 0.143 0.000 1.102 114 I CA 1.636 62.960 61.300 0.040 0.000 1.385 114 I CB -0.597 37.430 38.000 0.045 0.000 1.064 114 I HN 0.222 nan 8.210 nan 0.000 0.414 115 F N 0.494 120.483 119.950 0.065 0.000 2.171 115 F HA -0.303 4.224 4.527 -0.000 0.000 0.300 115 F C 2.572 178.509 175.800 0.228 0.000 1.090 115 F CA 1.433 59.530 58.000 0.161 0.000 1.293 115 F CB -0.199 38.913 39.000 0.186 0.000 1.013 115 F HN 0.032 nan 8.300 nan 0.000 0.486 116 Y N 1.256 121.610 120.300 0.090 0.000 2.070 116 Y HA -0.336 4.214 4.550 -0.000 0.000 0.279 116 Y C 2.407 178.310 175.900 0.005 0.000 1.134 116 Y CA 2.023 60.147 58.100 0.038 0.000 1.113 116 Y CB -0.702 37.779 38.460 0.036 0.000 0.981 116 Y HN -0.029 nan 8.280 nan 0.000 0.487 117 N N 0.826 119.438 118.700 -0.147 0.000 2.137 117 N HA -0.218 4.521 4.740 -0.000 0.000 0.190 117 N C 1.665 177.085 175.510 -0.150 0.000 1.017 117 N CA 1.816 54.737 53.050 -0.214 0.000 0.859 117 N CB -0.353 38.076 38.487 -0.097 0.000 1.002 117 N HN 0.493 nan 8.380 nan 0.000 0.428 118 K N 0.779 121.124 120.400 -0.091 0.000 2.026 118 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 118 K C 2.175 178.802 176.600 0.043 0.000 1.048 118 K CA 0.837 57.079 56.287 -0.075 0.000 0.929 118 K CB -0.157 32.264 32.500 -0.131 0.000 0.713 118 K HN 0.145 nan 8.250 nan 0.000 0.439 119 I N 1.304 121.879 120.570 0.008 0.000 2.361 119 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 119 I C 1.941 178.100 176.117 0.070 0.000 1.133 119 I CA 0.753 62.052 61.300 -0.001 0.000 1.413 119 I CB -0.233 37.704 38.000 -0.105 0.000 1.073 119 I HN 0.144 nan 8.210 nan 0.000 0.424 120 I N 0.255 120.796 120.570 -0.048 0.000 2.394 120 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 120 I C 2.093 178.244 176.117 0.056 0.000 1.136 120 I CA 1.442 62.733 61.300 -0.015 0.000 1.425 120 I CB -1.339 36.521 38.000 -0.233 0.000 1.079 120 I HN 0.257 nan 8.210 nan 0.000 0.425 121 D N 0.953 121.365 120.400 0.019 0.000 2.077 121 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 121 D C 2.056 178.405 176.300 0.080 0.000 0.989 121 D CA 1.381 55.399 54.000 0.030 0.000 0.831 121 D CB -0.149 40.643 40.800 -0.012 0.000 0.979 121 D HN 0.252 nan 8.370 nan 0.000 0.449 122 E N -0.143 120.123 120.200 0.111 0.000 2.171 122 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 122 E C 1.912 178.543 176.600 0.053 0.000 0.997 122 E CA 0.780 57.248 56.400 0.114 0.000 0.810 122 E CB -0.343 29.506 29.700 0.249 0.000 0.738 122 E HN 0.148 nan 8.360 nan 0.000 0.467 123 F N 0.807 120.780 119.950 0.038 0.000 2.113 123 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 123 F C 2.096 177.935 175.800 0.065 0.000 1.103 123 F CA 1.401 59.421 58.000 0.035 0.000 1.248 123 F CB -0.250 38.755 39.000 0.008 0.000 0.999 123 F HN -0.014 nan 8.300 nan 0.000 0.475 124 K N -0.045 120.504 120.400 0.248 0.000 2.057 124 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 124 K C 2.139 178.800 176.600 0.101 0.000 1.049 124 K CA 1.457 57.824 56.287 0.134 0.000 0.931 124 K CB -0.239 32.301 32.500 0.067 0.000 0.714 124 K HN 0.124 nan 8.250 nan 0.000 0.440 125 K N 1.129 121.585 120.400 0.093 0.000 2.032 125 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 125 K C 2.104 178.753 176.600 0.082 0.000 1.048 125 K CA 1.591 57.918 56.287 0.067 0.000 0.927 125 K CB 0.086 32.621 32.500 0.059 0.000 0.712 125 K HN 0.184 nan 8.250 nan 0.000 0.441 126 Q N -1.758 118.111 119.800 0.116 0.000 2.389 126 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 126 Q C 1.018 177.145 176.000 0.211 0.000 0.944 126 Q CA 0.850 56.727 55.803 0.124 0.000 0.908 126 Q CB 0.317 29.101 28.738 0.077 0.000 1.002 126 Q HN 0.365 nan 8.270 nan 0.000 0.493 127 Y N -0.686 119.659 120.300 0.074 0.000 2.723 127 Y HA 0.291 4.841 4.550 -0.000 0.000 0.272 127 Y C -0.523 175.395 175.900 0.031 0.000 1.142 127 Y CA 0.265 58.400 58.100 0.058 0.000 1.217 127 Y CB 1.205 39.717 38.460 0.087 0.000 1.391 127 Y HN -0.105 nan 8.280 nan 0.000 0.479 128 N N 0.331 118.962 118.700 -0.114 0.000 7.062 128 N HA -0.047 4.693 4.740 -0.000 0.000 0.097 128 N C -0.582 174.864 175.510 -0.106 0.000 0.921 128 N CA 0.682 53.585 53.050 -0.246 0.000 1.240 128 N CB -0.140 37.981 38.487 -0.611 0.000 1.293 128 N HN 0.381 nan 8.380 nan 0.000 1.160 129 D N 1.047 121.405 120.400 -0.070 0.000 2.234 129 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 129 D C 0.870 177.143 176.300 -0.046 0.000 0.962 129 D CA 0.893 54.874 54.000 -0.032 0.000 0.855 129 D CB 0.169 40.953 40.800 -0.025 0.000 0.951 129 D HN 0.637 nan 8.370 nan 0.000 0.500 130 D N 0.595 120.946 120.400 -0.082 0.000 2.097 130 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 130 D C 1.441 177.704 176.300 -0.062 0.000 0.989 130 D CA 1.165 55.120 54.000 -0.075 0.000 0.827 130 D CB 0.154 40.894 40.800 -0.099 0.000 0.966 130 D HN -0.107 nan 8.370 nan 0.000 0.456 131 K N -0.079 120.265 120.400 -0.093 0.000 2.476 131 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 131 K C -0.222 176.424 176.600 0.076 0.000 1.025 131 K CA -0.052 56.232 56.287 -0.005 0.000 1.138 131 K CB 0.735 33.200 32.500 -0.058 0.000 0.860 131 K HN 0.284 nan 8.250 nan 0.000 0.515 132 I N 1.838 122.419 120.570 0.018 0.000 2.404 132 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 132 I C 0.070 176.162 176.117 -0.042 0.000 0.992 132 I CA -0.737 60.543 61.300 -0.033 0.000 1.149 132 I CB 1.550 39.529 38.000 -0.035 0.000 1.315 132 I HN -0.235 nan 8.210 nan 0.000 0.446 133 K N 6.798 127.161 120.400 -0.062 0.000 2.318 133 K HA 0.695 5.015 4.320 -0.000 0.000 0.249 133 K C -0.442 176.138 176.600 -0.033 0.000 0.942 133 K CA -0.595 55.670 56.287 -0.038 0.000 0.808 133 K CB 3.201 35.683 32.500 -0.030 0.000 1.189 133 K HN 0.634 nan 8.250 nan 0.000 0.428 134 I N -2.697 117.880 120.570 0.012 0.000 3.436 134 I HA 0.801 4.971 4.170 -0.000 0.000 0.300 134 I C 0.243 176.421 176.117 0.100 0.000 1.131 134 I CA -0.938 60.411 61.300 0.082 0.000 1.001 134 I CB 2.008 40.075 38.000 0.111 0.000 1.305 134 I HN 0.512 nan 8.210 nan 0.000 0.494 135 G N 0.324 109.229 108.800 0.176 0.000 3.013 135 G HA2 0.484 4.444 3.960 -0.000 0.000 0.278 135 G HA3 0.484 4.444 3.960 -0.000 0.000 0.278 135 G C -1.241 173.760 174.900 0.168 0.000 1.353 135 G CA -1.007 44.164 45.100 0.119 0.000 1.043 135 G HN 0.581 nan 8.290 nan 0.000 0.523 136 K N 1.011 121.481 120.400 0.117 0.000 2.150 136 K HA 0.149 4.469 4.320 -0.000 0.000 0.261 136 K C -0.259 176.423 176.600 0.136 0.000 1.127 136 K CA -0.365 56.009 56.287 0.145 0.000 0.989 136 K CB 0.303 32.868 32.500 0.108 0.000 1.475 136 K HN 0.397 nan 8.250 nan 0.000 0.391 137 F N 1.784 121.752 119.950 0.030 0.000 2.517 137 F HA -0.243 4.284 4.527 -0.000 0.000 0.398 137 F C 1.414 177.194 175.800 -0.033 0.000 1.005 137 F CA 2.126 60.077 58.000 -0.082 0.000 1.221 137 F CB 0.281 39.233 39.000 -0.080 0.000 0.936 137 F HN 0.856 nan 8.300 nan 0.000 0.557 138 G N 4.044 112.321 108.800 -0.871 0.000 2.609 138 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.235 138 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.235 138 G C 0.417 175.206 174.900 -0.185 0.000 1.177 138 G CA 0.314 45.073 45.100 -0.569 0.000 0.707 138 G HN 0.832 nan 8.290 nan 0.000 0.513 139 N N 0.440 119.102 118.700 -0.062 0.000 2.518 139 N HA 0.310 5.049 4.740 -0.000 0.000 0.266 139 N C 0.023 175.556 175.510 0.039 0.000 1.196 139 N CA -0.081 52.985 53.050 0.027 0.000 0.947 139 N CB 0.793 39.319 38.487 0.065 0.000 1.098 139 N HN 0.432 nan 8.380 nan 0.000 0.450 140 Y N 1.928 122.218 120.300 -0.015 0.000 2.702 140 Y HA 0.042 4.592 4.550 -0.000 0.000 0.336 140 Y C -0.147 175.755 175.900 0.004 0.000 1.235 140 Y CA 0.477 58.574 58.100 -0.006 0.000 1.492 140 Y CB 0.464 38.925 38.460 0.000 0.000 1.308 140 Y HN 0.412 nan 8.280 nan 0.000 0.589 141 M N 4.415 123.488 119.600 -0.878 0.000 2.631 141 M HA 0.265 4.745 4.480 -0.000 0.000 0.288 141 M C -1.507 174.416 176.300 -0.629 0.000 1.260 141 M CA -0.847 54.155 55.300 -0.497 0.000 0.842 141 M CB 2.469 34.922 32.600 -0.245 0.000 1.743 141 M HN 0.726 nan 8.290 nan 0.000 0.461 142 N N 1.433 120.022 118.700 -0.184 0.000 2.540 142 N HA 0.562 5.302 4.740 -0.000 0.000 0.275 142 N C -1.943 173.553 175.510 -0.023 0.000 1.053 142 N CA -0.360 52.656 53.050 -0.057 0.000 0.876 142 N CB 1.082 39.624 38.487 0.091 0.000 1.284 142 N HN 0.565 nan 8.380 nan 0.000 0.518 143 I N 1.635 122.195 120.570 -0.018 0.000 2.428 143 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 143 I C -0.571 175.562 176.117 0.026 0.000 1.040 143 I CA -0.881 60.424 61.300 0.008 0.000 1.171 143 I CB 1.063 39.079 38.000 0.025 0.000 1.312 143 I HN 0.345 nan 8.210 nan 0.000 0.470 144 D N 5.762 126.174 120.400 0.019 0.000 2.389 144 D HA 0.152 4.792 4.640 -0.000 0.000 0.263 144 D C -0.333 175.979 176.300 0.020 0.000 1.255 144 D CA 0.546 54.558 54.000 0.020 0.000 0.914 144 D CB 1.178 41.986 40.800 0.014 0.000 1.116 144 D HN 0.111 nan 8.370 nan 0.000 0.502 145 V N 3.120 123.052 119.914 0.030 0.000 2.407 145 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 145 V C 0.488 176.596 176.094 0.023 0.000 1.018 145 V CA -0.779 61.541 62.300 0.034 0.000 0.842 145 V CB 1.971 33.840 31.823 0.076 0.000 0.996 145 V HN 0.375 nan 8.190 nan 0.000 0.426 146 T N 4.861 119.421 114.554 0.011 0.000 2.992 146 T HA 0.190 4.539 4.350 -0.000 0.000 0.299 146 T C 0.427 175.130 174.700 0.005 0.000 1.027 146 T CA -0.170 61.932 62.100 0.005 0.000 1.001 146 T CB -0.615 68.251 68.868 -0.004 0.000 1.005 146 T HN 0.537 nan 8.240 nan 0.000 0.599 147 N N 3.436 122.142 118.700 0.010 0.000 2.468 147 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 147 N C -0.356 175.149 175.510 -0.009 0.000 1.199 147 N CA 0.120 53.174 53.050 0.007 0.000 0.928 147 N CB 0.857 39.351 38.487 0.012 0.000 1.059 147 N HN 0.535 nan 8.380 nan 0.000 0.467 148 D N 1.620 122.007 120.400 -0.022 0.000 2.473 148 D HA 0.468 5.108 4.640 -0.000 0.000 0.226 148 D C 0.854 177.115 176.300 -0.066 0.000 1.089 148 D CA -0.147 53.830 54.000 -0.038 0.000 0.883 148 D CB 0.060 40.840 40.800 -0.033 0.000 1.029 148 D HN 0.710 nan 8.370 nan 0.000 0.517 149 G N 4.244 113.013 108.800 -0.051 0.000 3.145 149 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.195 149 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.195 149 G C -1.894 172.992 174.900 -0.024 0.000 2.278 149 G CA -0.233 44.834 45.100 -0.054 0.000 1.441 149 G HN 0.595 nan 8.290 nan 0.000 0.452 150 P HA 0.709 nan 4.420 nan 0.000 0.277 150 P C -0.802 176.499 177.300 0.001 0.000 1.240 150 P CA -0.280 62.813 63.100 -0.012 0.000 0.798 150 P CB 1.998 33.698 31.700 -0.001 0.000 0.979 151 V N 1.588 121.498 119.914 -0.008 0.000 2.513 151 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 151 V C 0.077 176.189 176.094 0.030 0.000 1.035 151 V CA -0.180 62.141 62.300 0.036 0.000 0.889 151 V CB 1.747 33.588 31.823 0.030 0.000 0.988 151 V HN 0.725 nan 8.190 nan 0.000 0.440 152 T N 5.717 120.298 114.554 0.045 0.000 3.187 152 T HA 0.458 4.808 4.350 -0.000 0.000 0.328 152 T C -0.624 174.108 174.700 0.053 0.000 0.951 152 T CA -0.277 61.852 62.100 0.049 0.000 1.049 152 T CB 0.563 69.454 68.868 0.037 0.000 1.015 152 T HN 0.244 nan 8.240 nan 0.000 0.461 153 I N 2.921 123.526 120.570 0.058 0.000 2.577 153 I HA 0.469 4.639 4.170 -0.000 0.000 0.300 153 I C -0.223 175.970 176.117 0.125 0.000 0.990 153 I CA -1.424 59.908 61.300 0.054 0.000 1.283 153 I CB 0.941 38.947 38.000 0.011 0.000 1.411 153 I HN 0.651 nan 8.210 nan 0.000 0.515 154 Y N 5.465 125.753 120.300 -0.019 0.000 2.406 154 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 154 Y C -1.104 174.793 175.900 -0.005 0.000 0.975 154 Y CA -0.694 57.397 58.100 -0.015 0.000 1.056 154 Y CB 1.531 39.972 38.460 -0.031 0.000 1.210 154 Y HN 0.407 nan 8.280 nan 0.000 0.448 155 I N 5.907 126.018 120.570 -0.764 0.000 2.534 155 I HA 0.258 4.427 4.170 -0.000 0.000 0.288 155 I C -1.557 174.150 176.117 -0.684 0.000 1.077 155 I CA -0.666 60.317 61.300 -0.528 0.000 1.051 155 I CB 1.922 39.811 38.000 -0.186 0.000 1.234 155 I HN 0.553 nan 8.210 nan 0.000 0.425 156 D N 4.159 124.279 120.400 -0.466 0.000 2.462 156 D HA 0.173 4.813 4.640 -0.000 0.000 0.245 156 D C 1.206 177.454 176.300 -0.087 0.000 1.122 156 D CA -0.284 53.564 54.000 -0.252 0.000 0.864 156 D CB 1.693 42.432 40.800 -0.102 0.000 1.098 156 D HN 0.693 nan 8.370 nan 0.000 0.541 157 T N 1.222 115.735 114.554 -0.068 0.000 2.737 157 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 157 T C 1.510 176.214 174.700 0.007 0.000 1.040 157 T CA 1.103 63.179 62.100 -0.041 0.000 1.142 157 T CB -0.372 68.493 68.868 -0.005 0.000 0.861 157 T HN 0.421 nan 8.240 nan 0.000 0.456 158 H N 1.969 121.038 119.070 -0.002 0.000 2.554 158 H HA 0.039 4.595 4.556 -0.000 0.000 0.290 158 H C 0.249 175.564 175.328 -0.021 0.000 1.058 158 H CA 0.797 56.840 56.048 -0.009 0.000 1.224 158 H CB -0.558 29.200 29.762 -0.006 0.000 1.359 158 H HN 0.524 nan 8.280 nan 0.000 0.589 159 D N 0.529 120.977 120.400 0.079 0.000 3.110 159 D HA 0.335 4.975 4.640 -0.000 0.000 0.254 159 D C 1.437 177.718 176.300 -0.032 0.000 1.283 159 D CA 0.598 54.614 54.000 0.028 0.000 0.944 159 D CB -1.248 39.572 40.800 0.033 0.000 1.066 159 D HN 0.343 nan 8.370 nan 0.000 0.496 160 I N 0.000 120.549 120.570 -0.035 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 160 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494