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 3koc_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXXEII 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 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.469 55.300 0.282 0.000 0.988 1 M CB 0.000 32.749 32.600 0.248 0.000 1.302 2 R N 0.584 121.207 120.500 0.205 0.000 2.750 2 R HA 0.963 5.302 4.340 -0.001 0.000 0.281 2 R C -1.708 174.589 176.300 -0.005 0.000 0.972 2 R CA -0.965 55.098 56.100 -0.063 0.000 0.912 2 R CB 2.523 32.647 30.300 -0.294 0.000 1.187 2 R HN 1.190 nan 8.270 nan 0.000 0.464 3 V N 3.417 123.253 119.914 -0.130 0.000 2.668 3 V HA 0.404 4.524 4.120 -0.001 0.000 0.304 3 V C -1.311 174.796 176.094 0.021 0.000 1.071 3 V CA -0.627 61.680 62.300 0.012 0.000 0.894 3 V CB 2.278 34.131 31.823 0.051 0.000 1.008 3 V HN 0.461 nan 8.190 nan 0.000 0.425 4 V N 8.060 128.095 119.914 0.200 0.000 2.370 4 V HA 0.557 4.677 4.120 -0.001 0.000 0.283 4 V C -0.155 176.108 176.094 0.281 0.000 1.023 4 V CA -0.327 62.132 62.300 0.265 0.000 0.857 4 V CB 1.582 33.571 31.823 0.276 0.000 0.985 4 V HN 0.708 nan 8.190 nan 0.000 0.443 5 I N 5.219 125.890 120.570 0.169 0.000 2.362 5 I HA 0.486 4.655 4.170 -0.001 0.000 0.289 5 I C -0.163 176.015 176.117 0.102 0.000 0.994 5 I CA -0.289 61.073 61.300 0.102 0.000 1.158 5 I CB 1.600 39.630 38.000 0.049 0.000 1.315 5 I HN 0.542 nan 8.210 nan 0.000 0.451 6 Q N 5.263 125.121 119.800 0.096 0.000 2.340 6 Q HA 0.474 4.814 4.340 -0.001 0.000 0.268 6 Q C -0.639 175.374 176.000 0.023 0.000 1.031 6 Q CA -0.956 54.894 55.803 0.078 0.000 0.804 6 Q CB 3.003 31.831 28.738 0.150 0.000 1.286 6 Q HN 0.455 nan 8.270 nan 0.000 0.448 7 R N 1.879 122.366 120.500 -0.022 0.000 2.316 7 R HA 0.264 4.603 4.340 -0.001 0.000 0.314 7 R C -0.510 175.808 176.300 0.030 0.000 1.069 7 R CA -0.147 55.926 56.100 -0.044 0.000 0.959 7 R CB 0.338 30.518 30.300 -0.200 0.000 0.987 7 R HN 0.477 nan 8.270 nan 0.000 0.446 8 V N 1.463 121.422 119.914 0.075 0.000 2.715 8 V HA 0.392 4.511 4.120 -0.001 0.000 0.310 8 V C 0.483 176.595 176.094 0.030 0.000 1.054 8 V CA -0.823 61.504 62.300 0.045 0.000 0.928 8 V CB 2.154 33.989 31.823 0.020 0.000 1.007 8 V HN 0.776 nan 8.190 nan 0.000 0.437 9 K N 2.022 122.425 120.400 0.005 0.000 2.400 9 K HA 0.433 4.753 4.320 -0.001 0.000 0.194 9 K C 0.661 177.229 176.600 -0.052 0.000 1.033 9 K CA 0.897 57.166 56.287 -0.030 0.000 1.021 9 K CB 0.728 33.221 32.500 -0.011 0.000 0.808 9 K HN 1.104 nan 8.250 nan 0.000 0.505 10 G N -0.313 108.467 108.800 -0.032 0.000 2.368 10 G HA2 0.538 4.497 3.960 -0.001 0.000 0.293 10 G HA3 0.538 4.497 3.960 -0.001 0.000 0.293 10 G C -1.926 172.964 174.900 -0.016 0.000 1.467 10 G CA -0.319 44.762 45.100 -0.031 0.000 0.804 10 G HN 0.041 nan 8.290 nan 0.000 0.535 11 A N 0.204 123.014 122.820 -0.017 0.000 2.522 11 A HA 0.611 4.930 4.320 -0.001 0.000 0.290 11 A C -0.615 176.962 177.584 -0.010 0.000 1.047 11 A CA -0.546 51.484 52.037 -0.011 0.000 0.935 11 A CB 0.150 19.138 19.000 -0.020 0.000 1.451 11 A HN 1.013 nan 8.150 nan 0.000 0.398 12 I N 1.838 122.406 120.570 -0.002 0.000 2.519 12 I HA 0.433 4.603 4.170 -0.001 0.000 0.287 12 I C 0.056 176.173 176.117 0.000 0.000 1.047 12 I CA -0.246 61.054 61.300 0.000 0.000 1.381 12 I CB 1.226 39.229 38.000 0.006 0.000 1.417 12 I HN 0.622 nan 8.210 nan 0.000 0.540 13 L N 5.295 126.518 121.223 -0.001 0.000 2.406 13 L HA 0.480 4.820 4.340 -0.001 0.000 0.270 13 L C -0.942 175.930 176.870 0.003 0.000 0.982 13 L CA 0.072 54.909 54.840 -0.005 0.000 0.843 13 L CB 1.096 43.149 42.059 -0.010 0.000 1.225 13 L HN 0.663 nan 8.230 nan 0.000 0.412 14 S N 3.590 119.292 115.700 0.004 0.000 2.500 14 S HA 0.648 5.117 4.470 -0.001 0.000 0.301 14 S C -0.189 174.427 174.600 0.026 0.000 1.092 14 S CA -0.715 57.498 58.200 0.022 0.000 1.030 14 S CB 2.008 65.230 63.200 0.036 0.000 1.031 14 S HN 0.471 nan 8.310 nan 0.000 0.483 29 I N 3.647 124.232 120.570 0.025 0.000 2.919 29 I HA -0.082 4.088 4.170 -0.001 0.000 0.303 29 I C 0.878 177.006 176.117 0.019 0.000 1.221 29 I CA 0.933 62.245 61.300 0.020 0.000 1.444 29 I CB 0.099 38.108 38.000 0.015 0.000 1.331 29 I HN 0.760 nan 8.210 nan 0.000 0.572 30 I N 1.924 122.504 120.570 0.017 0.000 3.626 30 I HA 0.268 4.437 4.170 -0.001 0.000 0.256 30 I C 0.495 176.620 176.117 0.014 0.000 1.105 30 I CA 0.207 61.518 61.300 0.019 0.000 1.656 30 I CB 0.410 38.425 38.000 0.024 0.000 1.672 30 I HN 0.423 nan 8.210 nan 0.000 0.421 31 S N 0.910 116.617 115.700 0.011 0.000 2.687 31 S HA 0.626 5.096 4.470 -0.001 0.000 0.283 31 S C -0.579 174.020 174.600 -0.001 0.000 1.170 31 S CA -0.471 57.733 58.200 0.005 0.000 1.008 31 S CB 1.147 64.350 63.200 0.004 0.000 1.026 31 S HN 0.518 nan 8.310 nan 0.000 0.541 32 E N 0.579 120.776 120.200 -0.006 0.000 2.381 32 E HA 0.477 4.827 4.350 -0.001 0.000 0.286 32 E C -1.638 174.953 176.600 -0.015 0.000 0.960 32 E CA -0.489 55.905 56.400 -0.010 0.000 0.793 32 E CB 1.275 30.972 29.700 -0.006 0.000 1.225 32 E HN 0.708 nan 8.360 nan 0.000 0.420 33 I N -1.007 119.551 120.570 -0.021 0.000 3.145 33 I HA 0.841 5.011 4.170 -0.001 0.000 0.313 33 I C -0.042 176.054 176.117 -0.036 0.000 1.122 33 I CA -0.598 60.686 61.300 -0.026 0.000 0.987 33 I CB 1.537 39.520 38.000 -0.029 0.000 1.236 33 I HN 0.588 nan 8.210 nan 0.000 0.453 34 K N 2.122 122.490 120.400 -0.053 0.000 4.493 34 K HA 0.434 4.754 4.320 -0.001 0.000 0.206 34 K C 0.340 176.849 176.600 -0.152 0.000 1.105 34 K CA -0.179 56.060 56.287 -0.081 0.000 1.928 34 K CB -0.889 31.568 32.500 -0.072 0.000 2.779 34 K HN 0.797 nan 8.250 nan 0.000 0.614 35 N N 0.760 119.275 118.700 -0.308 0.000 2.518 35 N HA 0.460 5.200 4.740 -0.001 0.000 0.266 35 N C 0.382 175.542 175.510 -0.584 0.000 1.196 35 N CA 1.070 53.755 53.050 -0.608 0.000 0.947 35 N CB 1.270 38.960 38.487 -1.329 0.000 1.098 35 N HN 0.912 nan 8.380 nan 0.000 0.450 36 G N 0.676 109.337 108.800 -0.232 0.000 2.553 36 G HA2 0.147 4.107 3.960 -0.001 0.000 0.106 36 G HA3 0.147 4.107 3.960 -0.001 0.000 0.106 36 G C -1.802 173.291 174.900 0.322 0.000 1.126 36 G CA -0.677 44.492 45.100 0.115 0.000 1.075 36 G HN 0.391 nan 8.290 nan 0.000 0.472 37 L N 0.670 121.999 121.223 0.177 0.000 2.470 37 L HA 0.623 4.963 4.340 -0.001 0.000 0.268 37 L C -0.841 176.007 176.870 -0.036 0.000 0.964 37 L CA -0.637 54.260 54.840 0.095 0.000 0.839 37 L CB 2.408 44.538 42.059 0.118 0.000 1.276 37 L HN 0.603 nan 8.230 nan 0.000 0.403 38 I N 2.380 122.897 120.570 -0.088 0.000 2.325 38 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 38 I C -0.695 175.220 176.117 -0.336 0.000 1.019 38 I CA 0.054 61.195 61.300 -0.264 0.000 1.302 38 I CB 0.615 38.428 38.000 -0.311 0.000 1.401 38 I HN 0.632 nan 8.210 nan 0.000 0.485 39 C N 7.602 126.668 119.300 -0.389 0.000 2.301 39 C HA 0.462 4.922 4.460 -0.001 0.000 0.323 39 C C -0.460 174.347 174.990 -0.305 0.000 1.265 39 C CA -0.702 58.175 59.018 -0.235 0.000 1.503 39 C CB -0.237 27.434 27.740 -0.115 0.000 2.195 39 C HN 0.528 nan 8.230 nan 0.000 0.477 40 F N 3.702 123.686 119.950 0.058 0.000 2.391 40 F HA 0.471 4.998 4.527 -0.001 0.000 0.359 40 F C 0.318 176.179 175.800 0.101 0.000 1.122 40 F CA -0.494 57.547 58.000 0.068 0.000 1.120 40 F CB 0.608 39.629 39.000 0.034 0.000 1.142 40 F HN 0.342 nan 8.300 nan 0.000 0.483 41 L N 4.062 125.465 121.223 0.301 0.000 2.294 41 L HA 0.611 4.951 4.340 -0.001 0.000 0.283 41 L C -0.004 177.071 176.870 0.341 0.000 1.015 41 L CA -0.272 54.749 54.840 0.302 0.000 0.831 41 L CB 0.816 43.080 42.059 0.342 0.000 1.217 41 L HN 0.731 nan 8.230 nan 0.000 0.420 42 G N 5.069 114.068 108.800 0.331 0.000 2.338 42 G HA2 0.529 4.489 3.960 -0.001 0.000 0.298 42 G HA3 0.529 4.489 3.960 -0.001 0.000 0.298 42 G C -0.655 174.686 174.900 0.734 0.000 1.140 42 G CA -0.411 44.993 45.100 0.507 0.000 0.860 42 G HN 0.541 nan 8.290 nan 0.000 0.470 43 I N 2.500 123.422 120.570 0.587 0.000 2.503 43 I HA 0.203 4.372 4.170 -0.001 0.000 0.277 43 I C 0.523 176.571 176.117 -0.116 0.000 1.078 43 I CA -1.265 60.213 61.300 0.298 0.000 1.184 43 I CB 0.451 38.650 38.000 0.331 0.000 1.353 43 I HN 0.473 nan 8.210 nan 0.000 0.490 44 H N 4.744 123.508 119.070 -0.510 0.000 3.016 44 H HA 0.079 4.635 4.556 -0.000 0.000 0.345 44 H C 1.238 176.339 175.328 -0.379 0.000 1.066 44 H CA 1.132 56.691 56.048 -0.815 0.000 1.390 44 H CB 1.032 30.451 29.762 -0.572 0.000 1.344 44 H HN 0.660 nan 8.280 nan 0.000 0.605 45 K N 3.792 124.160 120.400 -0.054 0.000 2.288 45 K HA -0.075 4.245 4.320 -0.001 0.000 0.201 45 K C 1.375 178.037 176.600 0.103 0.000 1.048 45 K CA 1.369 57.662 56.287 0.010 0.000 0.956 45 K CB -0.098 32.375 32.500 -0.045 0.000 0.746 45 K HN 0.665 nan 8.250 nan 0.000 0.461 46 N N 1.352 120.241 118.700 0.314 0.000 2.322 46 N HA 0.010 4.750 4.740 -0.001 0.000 0.194 46 N C -0.760 174.728 175.510 -0.037 0.000 1.126 46 N CA -0.089 52.983 53.050 0.038 0.000 0.845 46 N CB 0.271 38.727 38.487 -0.053 0.000 0.976 46 N HN 0.414 nan 8.380 nan 0.000 0.475 47 D N 1.427 121.805 120.400 -0.035 0.000 2.450 47 D HA -0.001 4.639 4.640 -0.001 0.000 0.247 47 D C 0.849 177.134 176.300 -0.025 0.000 1.162 47 D CA 0.550 54.544 54.000 -0.010 0.000 0.879 47 D CB 0.910 41.663 40.800 -0.078 0.000 1.163 47 D HN 0.230 nan 8.370 nan 0.000 0.472 48 T N -0.615 114.014 114.554 0.125 0.000 2.897 48 T HA 0.101 4.450 4.350 -0.001 0.000 0.278 48 T C 1.276 176.274 174.700 0.497 0.000 0.981 48 T CA -0.969 61.279 62.100 0.247 0.000 0.973 48 T CB 1.108 70.067 68.868 0.151 0.000 1.092 48 T HN 0.547 nan 8.240 nan 0.000 0.543 49 W N 0.963 122.459 121.300 0.327 0.000 2.421 49 W HA -0.116 4.544 4.660 -0.001 0.000 0.270 49 W C 1.358 177.958 176.519 0.136 0.000 1.233 49 W CA 1.044 58.522 57.345 0.221 0.000 1.226 49 W CB -0.043 29.466 29.460 0.082 0.000 1.121 49 W HN 0.784 nan 8.180 nan 0.000 0.579 50 E N 0.921 121.205 120.200 0.139 0.000 2.035 50 E HA -0.268 4.082 4.350 -0.001 0.000 0.204 50 E C 1.547 178.134 176.600 -0.021 0.000 1.025 50 E CA 1.985 58.405 56.400 0.034 0.000 0.835 50 E CB -0.950 28.786 29.700 0.060 0.000 0.764 50 E HN 0.342 nan 8.360 nan 0.000 0.457 51 D N 0.989 121.412 120.400 0.039 0.000 2.106 51 D HA -0.171 4.469 4.640 -0.001 0.000 0.191 51 D C 1.971 178.277 176.300 0.011 0.000 0.997 51 D CA 1.621 55.661 54.000 0.066 0.000 0.834 51 D CB -0.498 40.393 40.800 0.151 0.000 0.956 51 D HN 0.186 nan 8.370 nan 0.000 0.448 52 A N 1.046 123.835 122.820 -0.052 0.000 1.896 52 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 52 A C 2.246 179.513 177.584 -0.529 0.000 1.206 52 A CA 1.623 53.477 52.037 -0.305 0.000 0.647 52 A CB -0.938 17.656 19.000 -0.678 0.000 0.828 52 A HN 0.202 nan 8.150 nan 0.000 0.455 53 L N -2.303 118.505 121.223 -0.692 0.000 2.056 53 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 53 L C 2.315 179.019 176.870 -0.275 0.000 1.078 53 L CA 2.055 56.546 54.840 -0.583 0.000 0.749 53 L CB -1.009 40.732 42.059 -0.530 0.000 0.901 53 L HN 0.566 nan 8.230 nan 0.000 0.433 54 Y N -0.488 119.670 120.300 -0.238 0.000 2.114 54 Y HA -0.324 4.225 4.550 -0.001 0.000 0.282 54 Y C 2.432 178.254 175.900 -0.129 0.000 1.165 54 Y CA 1.801 59.818 58.100 -0.139 0.000 1.148 54 Y CB 0.017 38.429 38.460 -0.081 0.000 0.972 54 Y HN 0.094 nan 8.280 nan 0.000 0.504 55 I N 0.269 120.896 120.570 0.095 0.000 2.099 55 I HA -0.350 3.820 4.170 -0.001 0.000 0.239 55 I C 2.491 178.558 176.117 -0.082 0.000 1.066 55 I CA 1.720 63.051 61.300 0.051 0.000 1.324 55 I CB -1.363 36.682 38.000 0.076 0.000 1.037 55 I HN 0.355 nan 8.210 nan 0.000 0.401 56 I N 0.296 120.673 120.570 -0.321 0.000 2.113 56 I HA -0.386 3.784 4.170 -0.001 0.000 0.242 56 I C 2.898 178.813 176.117 -0.336 0.000 1.064 56 I CA 1.645 62.534 61.300 -0.686 0.000 1.320 56 I CB -0.400 37.021 38.000 -0.967 0.000 1.028 56 I HN 0.221 nan 8.210 nan 0.000 0.406 57 R N 0.768 121.097 120.500 -0.286 0.000 2.080 57 R HA -0.207 4.133 4.340 -0.001 0.000 0.236 57 R C 2.377 178.575 176.300 -0.171 0.000 1.137 57 R CA 1.557 57.524 56.100 -0.222 0.000 0.943 57 R CB -0.046 30.092 30.300 -0.270 0.000 0.846 57 R HN 0.153 nan 8.270 nan 0.000 0.431 58 K N 0.117 120.391 120.400 -0.209 0.000 2.097 58 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 58 K C 2.183 178.771 176.600 -0.020 0.000 1.049 58 K CA 1.280 57.479 56.287 -0.147 0.000 0.933 58 K CB -0.547 31.859 32.500 -0.157 0.000 0.717 58 K HN 0.339 nan 8.250 nan 0.000 0.442 59 C N 0.926 120.263 119.300 0.061 0.000 2.436 59 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 59 C C 2.819 177.885 174.990 0.126 0.000 1.241 59 C CA 0.583 59.689 59.018 0.146 0.000 1.721 59 C CB -1.041 26.900 27.740 0.334 0.000 2.043 59 C HN 0.387 nan 8.230 nan 0.000 0.472 60 L N 0.706 122.005 121.223 0.128 0.000 2.131 60 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 60 L C 1.674 178.534 176.870 -0.016 0.000 1.092 60 L CA 1.708 56.565 54.840 0.027 0.000 0.759 60 L CB -0.614 41.447 42.059 0.003 0.000 0.903 60 L HN 0.504 nan 8.230 nan 0.000 0.435 61 N N -1.370 117.325 118.700 -0.007 0.000 2.197 61 N HA 0.200 4.939 4.740 -0.001 0.000 0.201 61 N C -0.037 175.485 175.510 0.019 0.000 1.148 61 N CA -0.233 52.810 53.050 -0.012 0.000 0.883 61 N CB 0.516 38.975 38.487 -0.047 0.000 1.012 61 N HN 0.093 nan 8.380 nan 0.000 0.507 62 L N 2.181 123.423 121.223 0.031 0.000 2.477 62 L HA 0.124 4.464 4.340 -0.001 0.000 0.272 62 L C 0.199 177.125 176.870 0.094 0.000 1.157 62 L CA 0.136 54.999 54.840 0.038 0.000 0.889 62 L CB 0.392 42.460 42.059 0.015 0.000 1.158 62 L HN 0.047 nan 8.230 nan 0.000 0.473 63 R N 5.663 126.228 120.500 0.109 0.000 2.429 63 R HA 0.170 4.509 4.340 -0.001 0.000 0.302 63 R C 0.358 176.802 176.300 0.240 0.000 1.268 63 R CA -0.024 56.181 56.100 0.175 0.000 1.090 63 R CB 0.232 30.626 30.300 0.155 0.000 1.102 63 R HN 0.666 nan 8.270 nan 0.000 0.522 64 L N 0.637 121.958 121.223 0.163 0.000 2.749 64 L HA 0.285 4.624 4.340 -0.001 0.000 0.242 64 L C 0.214 176.919 176.870 -0.275 0.000 1.103 64 L CA -0.193 54.647 54.840 0.000 0.000 0.906 64 L CB 0.391 42.228 42.059 -0.370 0.000 1.228 64 L HN 0.467 nan 8.230 nan 0.000 0.517 65 W N 1.938 123.253 121.300 0.026 0.000 2.433 65 W HA 0.312 4.971 4.660 -0.001 0.000 0.315 65 W C -0.258 176.202 176.519 -0.099 0.000 1.087 65 W CA -0.758 56.559 57.345 -0.047 0.000 1.205 65 W CB 0.800 30.284 29.460 0.040 0.000 1.288 65 W HN 0.026 nan 8.180 nan 0.000 0.504 66 N N 2.623 121.332 118.700 0.014 0.000 2.420 66 N HA -0.042 4.697 4.740 -0.001 0.000 0.262 66 N C -0.303 175.216 175.510 0.015 0.000 1.144 66 N CA -0.025 52.981 53.050 -0.073 0.000 0.952 66 N CB 0.565 38.944 38.487 -0.181 0.000 1.081 66 N HN 0.312 nan 8.380 nan 0.000 0.480 67 N N 2.003 120.717 118.700 0.023 0.000 2.549 67 N HA -0.054 4.686 4.740 -0.001 0.000 0.267 67 N C -0.493 175.021 175.510 0.005 0.000 1.182 67 N CA -0.312 52.751 53.050 0.022 0.000 1.019 67 N CB 0.094 38.597 38.487 0.026 0.000 1.380 67 N HN 0.384 nan 8.380 nan 0.000 0.505 68 D N 2.393 122.794 120.400 0.002 0.000 3.091 68 D HA -0.271 4.368 4.640 -0.001 0.000 0.201 68 D C 0.058 176.356 176.300 -0.004 0.000 1.248 68 D CA 1.308 55.306 54.000 -0.003 0.000 0.609 68 D CB -0.758 40.041 40.800 -0.002 0.000 0.970 68 D HN 0.804 nan 8.370 nan 0.000 0.396 69 N N -1.621 117.074 118.700 -0.008 0.000 2.595 69 N HA -0.118 4.622 4.740 -0.001 0.000 0.337 69 N C -0.530 174.977 175.510 -0.004 0.000 0.708 69 N CA 0.270 53.319 53.050 -0.003 0.000 1.684 69 N CB -0.322 38.168 38.487 0.005 0.000 1.640 69 N HN 0.090 nan 8.380 nan 0.000 1.759 70 K N 2.291 122.693 120.400 0.004 0.000 2.258 70 K HA 0.444 4.763 4.320 -0.001 0.000 0.284 70 K C 0.148 176.738 176.600 -0.016 0.000 1.051 70 K CA 0.027 56.323 56.287 0.015 0.000 0.923 70 K CB 0.165 32.689 32.500 0.040 0.000 1.046 70 K HN 0.382 nan 8.250 nan 0.000 0.474 71 T N -0.968 113.564 114.554 -0.037 0.000 2.940 71 T HA 0.249 4.599 4.350 -0.001 0.000 0.309 71 T C 0.009 174.685 174.700 -0.040 0.000 1.056 71 T CA 0.333 62.306 62.100 -0.213 0.000 1.137 71 T CB -0.552 68.196 68.868 -0.200 0.000 0.976 71 T HN 1.084 nan 8.240 nan 0.000 0.547 72 W N 0.892 122.204 121.300 0.020 0.000 5.721 72 W HA -0.156 4.503 4.660 -0.001 0.000 0.406 72 W C 0.562 177.100 176.519 0.031 0.000 1.576 72 W CA 0.598 57.950 57.345 0.012 0.000 0.977 72 W CB -2.108 27.347 29.460 -0.008 0.000 2.771 72 W HN 0.908 nan 8.180 nan 0.000 1.435 73 D N 0.140 120.633 120.400 0.156 0.000 2.735 73 D HA 0.019 4.659 4.640 -0.001 0.000 0.267 73 D C 1.018 177.393 176.300 0.126 0.000 1.081 73 D CA 1.027 55.100 54.000 0.122 0.000 0.980 73 D CB 0.418 41.262 40.800 0.074 0.000 1.129 73 D HN -0.104 nan 8.370 nan 0.000 0.459 74 K N 1.031 121.520 120.400 0.148 0.000 2.118 74 K HA 0.327 4.647 4.320 -0.001 0.000 0.254 74 K C 0.122 176.889 176.600 0.279 0.000 0.961 74 K CA -0.535 55.840 56.287 0.148 0.000 0.876 74 K CB 1.893 34.443 32.500 0.083 0.000 1.077 74 K HN 0.303 nan 8.250 nan 0.000 0.440 75 N N -2.137 116.693 118.700 0.216 0.000 3.061 75 N HA 0.190 4.930 4.740 -0.001 0.000 0.346 75 N C 0.951 176.580 175.510 0.199 0.000 1.392 75 N CA -0.726 52.537 53.050 0.354 0.000 0.762 75 N CB -0.148 38.462 38.487 0.205 0.000 1.367 75 N HN 0.041 nan 8.380 nan 0.000 0.607 76 V N -0.417 119.645 119.914 0.246 0.000 2.295 76 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 76 V C 2.032 177.981 176.094 -0.241 0.000 1.049 76 V CA 1.632 63.943 62.300 0.018 0.000 1.024 76 V CB -1.028 30.866 31.823 0.118 0.000 0.648 76 V HN 0.566 nan 8.190 nan 0.000 0.447 77 K N 0.223 120.422 120.400 -0.336 0.000 2.025 77 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 77 K C 1.977 178.487 176.600 -0.149 0.000 1.049 77 K CA 1.642 57.716 56.287 -0.356 0.000 0.933 77 K CB -0.515 31.752 32.500 -0.389 0.000 0.714 77 K HN 0.383 nan 8.250 nan 0.000 0.438 78 D N 1.263 121.579 120.400 -0.140 0.000 2.157 78 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 78 D C 1.561 177.728 176.300 -0.223 0.000 1.004 78 D CA 1.348 55.272 54.000 -0.128 0.000 0.854 78 D CB -0.157 40.595 40.800 -0.079 0.000 0.936 78 D HN 0.191 nan 8.370 nan 0.000 0.446 79 L N -0.899 120.079 121.223 -0.408 0.000 2.667 79 L HA 0.204 4.544 4.340 -0.001 0.000 0.232 79 L C -0.255 176.114 176.870 -0.835 0.000 1.138 79 L CA -0.295 54.131 54.840 -0.689 0.000 0.921 79 L CB -0.554 40.891 42.059 -1.023 0.000 1.180 79 L HN -0.056 nan 8.230 nan 0.000 0.487 80 N N 0.299 118.742 118.700 -0.429 0.000 2.608 80 N HA -0.218 4.521 4.740 -0.001 0.000 0.273 80 N C -0.989 174.435 175.510 -0.143 0.000 1.133 80 N CA 0.441 53.395 53.050 -0.160 0.000 0.726 80 N CB -0.540 37.880 38.487 -0.112 0.000 0.890 80 N HN 0.197 nan 8.380 nan 0.000 0.548 81 Y N 0.220 120.530 120.300 0.016 0.000 2.730 81 Y HA 0.563 5.113 4.550 -0.000 0.000 0.325 81 Y C 0.767 176.731 175.900 0.107 0.000 1.132 81 Y CA -1.194 56.880 58.100 -0.044 0.000 1.206 81 Y CB 0.957 39.261 38.460 -0.261 0.000 1.390 81 Y HN 0.105 nan 8.280 nan 0.000 0.555 82 E N 0.440 120.787 120.200 0.244 0.000 2.212 82 E HA 0.617 4.967 4.350 -0.001 0.000 0.270 82 E C -1.637 175.034 176.600 0.119 0.000 0.956 82 E CA -0.688 55.803 56.400 0.151 0.000 0.825 82 E CB 1.641 31.374 29.700 0.055 0.000 1.167 82 E HN 0.235 nan 8.360 nan 0.000 0.400 83 L N 2.478 123.738 121.223 0.062 0.000 2.349 83 L HA 0.331 4.671 4.340 -0.001 0.000 0.278 83 L C -1.188 175.610 176.870 -0.119 0.000 0.996 83 L CA -0.640 54.175 54.840 -0.042 0.000 0.825 83 L CB 1.095 43.072 42.059 -0.137 0.000 1.243 83 L HN 0.344 nan 8.230 nan 0.000 0.412 84 L N 5.280 126.429 121.223 -0.124 0.000 2.292 84 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 84 L C -0.662 176.083 176.870 -0.208 0.000 1.065 84 L CA 0.075 54.828 54.840 -0.146 0.000 0.806 84 L CB 0.638 42.617 42.059 -0.134 0.000 1.175 84 L HN 0.312 nan 8.230 nan 0.000 0.431 85 I N 6.490 126.965 120.570 -0.158 0.000 2.418 85 I HA 0.431 4.601 4.170 -0.001 0.000 0.287 85 I C -0.712 175.450 176.117 0.075 0.000 1.008 85 I CA -0.606 60.624 61.300 -0.115 0.000 1.104 85 I CB 1.614 39.496 38.000 -0.198 0.000 1.264 85 I HN 0.202 nan 8.210 nan 0.000 0.438 86 V N 4.282 124.235 119.914 0.065 0.000 2.525 86 V HA 0.293 4.413 4.120 -0.001 0.000 0.299 86 V C 0.337 176.549 176.094 0.197 0.000 1.034 86 V CA -0.666 61.695 62.300 0.101 0.000 0.863 86 V CB 2.008 33.801 31.823 -0.050 0.000 0.999 86 V HN 0.863 nan 8.190 nan 0.000 0.423 87 S N 4.206 119.951 115.700 0.075 0.000 2.549 87 S HA 0.278 4.748 4.470 -0.001 0.000 0.283 87 S C -0.185 174.438 174.600 0.038 0.000 1.320 87 S CA -0.067 58.148 58.200 0.025 0.000 1.058 87 S CB 0.437 63.397 63.200 -0.400 0.000 0.882 87 S HN 0.711 nan 8.310 nan 0.000 0.498 88 Q N 4.327 124.220 119.800 0.156 0.000 3.429 88 Q HA 0.146 4.486 4.340 -0.001 0.000 0.237 88 Q C 0.197 176.271 176.000 0.123 0.000 0.932 88 Q CA -0.239 55.624 55.803 0.100 0.000 0.731 88 Q CB 0.553 29.366 28.738 0.124 0.000 1.383 88 Q HN 0.942 nan 8.270 nan 0.000 0.446 89 F N -0.510 119.432 119.950 -0.014 0.000 2.408 89 F HA -0.130 4.397 4.527 -0.001 0.000 0.300 89 F C 1.840 177.705 175.800 0.108 0.000 1.090 89 F CA 1.258 59.303 58.000 0.075 0.000 1.427 89 F CB -0.431 38.530 39.000 -0.065 0.000 1.070 89 F HN 0.237 nan 8.300 nan 0.000 0.549 90 T N -1.231 112.923 114.554 -0.667 0.000 3.007 90 T HA -0.065 4.284 4.350 -0.001 0.000 0.270 90 T C 1.711 176.406 174.700 -0.008 0.000 1.107 90 T CA 0.979 62.845 62.100 -0.391 0.000 1.118 90 T CB -0.816 67.753 68.868 -0.498 0.000 0.889 90 T HN 0.521 nan 8.240 nan 0.000 0.506 91 L N -0.787 120.409 121.223 -0.045 0.000 2.265 91 L HA 0.139 4.479 4.340 -0.001 0.000 0.215 91 L C 1.173 177.876 176.870 -0.279 0.000 1.117 91 L CA 0.984 55.737 54.840 -0.145 0.000 0.782 91 L CB -0.352 41.598 42.059 -0.182 0.000 0.914 91 L HN 0.269 nan 8.230 nan 0.000 0.441 92 F N -0.280 119.757 119.950 0.145 0.000 2.713 92 F HA 0.251 4.777 4.527 -0.001 0.000 0.294 92 F C 1.490 177.363 175.800 0.121 0.000 1.152 92 F CA -0.626 57.451 58.000 0.128 0.000 1.385 92 F CB -0.435 38.629 39.000 0.106 0.000 0.981 92 F HN -0.140 nan 8.300 nan 0.000 0.514 93 G N 0.727 109.623 108.800 0.160 0.000 2.343 93 G HA2 0.018 3.978 3.960 -0.001 0.000 0.254 93 G HA3 0.018 3.978 3.960 -0.001 0.000 0.254 93 G C -0.382 174.414 174.900 -0.173 0.000 1.277 93 G CA -0.340 44.642 45.100 -0.198 0.000 0.909 93 G HN 0.220 nan 8.290 nan 0.000 0.502 94 N N 0.726 119.281 118.700 -0.242 0.000 2.462 94 N HA 0.234 4.973 4.740 -0.001 0.000 0.242 94 N C 1.362 176.787 175.510 -0.142 0.000 1.010 94 N CA 0.021 52.993 53.050 -0.130 0.000 0.939 94 N CB 1.165 39.604 38.487 -0.079 0.000 1.127 94 N HN 0.388 nan 8.380 nan 0.000 0.509 95 T N -0.243 114.246 114.554 -0.108 0.000 3.060 95 T HA 0.128 4.478 4.350 -0.001 0.000 0.249 95 T C 1.828 176.487 174.700 -0.068 0.000 1.079 95 T CA 0.758 62.801 62.100 -0.094 0.000 1.013 95 T CB -0.085 68.728 68.868 -0.090 0.000 0.975 95 T HN 0.366 nan 8.240 nan 0.000 0.518 96 K N 1.803 122.168 120.400 -0.058 0.000 2.009 96 K HA 0.008 4.328 4.320 -0.001 0.000 0.210 96 K C 2.695 179.271 176.600 -0.041 0.000 1.049 96 K CA 2.297 58.559 56.287 -0.042 0.000 0.929 96 K CB -1.798 30.684 32.500 -0.031 0.000 0.714 96 K HN 0.737 nan 8.250 nan 0.000 0.440 97 K N 0.006 120.379 120.400 -0.046 0.000 2.103 97 K HA 0.241 4.561 4.320 -0.001 0.000 0.207 97 K C 1.787 178.363 176.600 -0.040 0.000 1.048 97 K CA 2.177 58.440 56.287 -0.041 0.000 0.930 97 K CB -0.841 31.631 32.500 -0.046 0.000 0.716 97 K HN 1.438 nan 8.250 nan 0.000 0.444 98 G N -1.991 106.780 108.800 -0.049 0.000 2.513 98 G HA2 0.082 4.042 3.960 -0.001 0.000 0.182 98 G HA3 0.082 4.042 3.960 -0.001 0.000 0.182 98 G C -0.296 174.574 174.900 -0.049 0.000 1.190 98 G CA 0.202 45.277 45.100 -0.042 0.000 0.987 98 G HN 0.139 nan 8.290 nan 0.000 0.479 99 N N 0.042 118.718 118.700 -0.041 0.000 2.368 99 N HA 0.055 4.795 4.740 -0.001 0.000 0.178 99 N C 0.611 176.097 175.510 -0.039 0.000 1.076 99 N CA 0.330 53.357 53.050 -0.039 0.000 0.889 99 N CB 0.667 39.138 38.487 -0.027 0.000 1.040 99 N HN 0.435 nan 8.380 nan 0.000 0.463 100 K N 3.395 123.773 120.400 -0.038 0.000 2.250 100 K HA 0.201 4.521 4.320 -0.001 0.000 0.280 100 K C -2.342 174.205 176.600 -0.089 0.000 1.098 100 K CA -1.425 54.841 56.287 -0.035 0.000 0.916 100 K CB 0.805 33.298 32.500 -0.011 0.000 1.209 100 K HN -0.082 nan 8.250 nan 0.000 0.461 101 P HA 0.036 nan 4.420 nan 0.000 0.271 101 P C -1.127 175.869 177.300 -0.506 0.000 1.218 101 P CA -0.178 62.716 63.100 -0.344 0.000 0.780 101 P CB 0.825 32.266 31.700 -0.431 0.000 0.901 102 D N -0.395 119.689 120.400 -0.526 0.000 2.340 102 D HA 0.409 5.049 4.640 -0.001 0.000 0.240 102 D C -0.913 175.037 176.300 -0.583 0.000 1.001 102 D CA -0.753 52.998 54.000 -0.415 0.000 0.888 102 D CB 0.785 41.580 40.800 -0.009 0.000 1.310 102 D HN 0.178 nan 8.370 nan 0.000 0.474 103 F N -0.189 119.806 119.950 0.074 0.000 2.805 103 F HA 0.290 4.816 4.527 -0.001 0.000 0.317 103 F C 1.210 177.037 175.800 0.046 0.000 1.146 103 F CA -0.511 57.549 58.000 0.101 0.000 1.265 103 F CB -0.171 38.940 39.000 0.184 0.000 0.992 103 F HN 0.430 nan 8.300 nan 0.000 0.511 104 H N -0.087 119.056 119.070 0.122 0.000 2.353 104 H HA -0.169 4.387 4.556 -0.001 0.000 0.298 104 H C 2.041 177.359 175.328 -0.017 0.000 1.103 104 H CA 1.863 57.944 56.048 0.055 0.000 1.293 104 H CB 0.051 29.825 29.762 0.020 0.000 1.372 104 H HN 0.211 nan 8.280 nan 0.000 0.501 105 L N 0.068 121.323 121.223 0.054 0.000 2.622 105 L HA 0.134 4.474 4.340 -0.001 0.000 0.233 105 L C 0.700 177.223 176.870 -0.579 0.000 1.156 105 L CA 0.172 54.871 54.840 -0.235 0.000 0.866 105 L CB -0.196 41.758 42.059 -0.175 0.000 0.980 105 L HN 0.173 nan 8.230 nan 0.000 0.448 106 A N -0.237 122.417 122.820 -0.276 0.000 2.290 106 A HA 0.325 4.644 4.320 -0.001 0.000 0.310 106 A C 0.156 177.636 177.584 -0.172 0.000 1.202 106 A CA -0.607 51.226 52.037 -0.340 0.000 0.837 106 A CB 0.292 19.355 19.000 0.104 0.000 1.139 106 A HN 0.124 nan 8.150 nan 0.000 0.509 107 K N 1.956 122.245 120.400 -0.185 0.000 2.511 107 K HA -0.033 4.287 4.320 -0.001 0.000 0.280 107 K C 0.662 177.253 176.600 -0.014 0.000 1.008 107 K CA 0.129 56.367 56.287 -0.081 0.000 1.050 107 K CB 0.424 32.876 32.500 -0.080 0.000 0.889 107 K HN 0.803 nan 8.250 nan 0.000 0.484 108 E N 7.048 127.234 120.200 -0.024 0.000 2.502 108 E HA -0.072 4.277 4.350 -0.001 0.000 0.261 108 E C -1.659 174.938 176.600 -0.005 0.000 0.974 108 E CA -1.118 55.267 56.400 -0.025 0.000 0.936 108 E CB 0.754 30.438 29.700 -0.027 0.000 0.926 108 E HN 0.440 nan 8.360 nan 0.000 0.459 109 P HA -0.224 nan 4.420 nan 0.000 0.220 109 P C 0.288 177.522 177.300 -0.110 0.000 1.155 109 P CA 1.959 65.107 63.100 0.080 0.000 0.880 109 P CB 0.123 31.847 31.700 0.040 0.000 0.790 110 N N -0.638 117.997 118.700 -0.108 0.000 2.290 110 N HA -0.057 4.683 4.740 -0.001 0.000 0.179 110 N C 1.741 177.191 175.510 -0.101 0.000 1.016 110 N CA 0.745 53.705 53.050 -0.149 0.000 0.871 110 N CB -0.544 37.889 38.487 -0.089 0.000 0.987 110 N HN 0.307 nan 8.380 nan 0.000 0.431 111 E N 0.508 120.685 120.200 -0.039 0.000 2.152 111 E HA -0.006 4.344 4.350 -0.001 0.000 0.192 111 E C 1.844 178.488 176.600 0.073 0.000 0.983 111 E CA 0.773 57.182 56.400 0.015 0.000 0.818 111 E CB -0.047 29.654 29.700 0.001 0.000 0.758 111 E HN 0.405 nan 8.360 nan 0.000 0.467 112 A N 1.260 124.114 122.820 0.057 0.000 1.898 112 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 112 A C 2.145 179.786 177.584 0.096 0.000 1.181 112 A CA 0.893 53.045 52.037 0.191 0.000 0.620 112 A CB -0.478 18.713 19.000 0.319 0.000 0.819 112 A HN 0.223 nan 8.150 nan 0.000 0.442 113 L N 0.295 121.298 121.223 -0.367 0.000 2.012 113 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 113 L C 2.225 179.049 176.870 -0.077 0.000 1.073 113 L CA 1.853 56.357 54.840 -0.561 0.000 0.748 113 L CB -0.539 41.079 42.059 -0.735 0.000 0.891 113 L HN 0.470 nan 8.230 nan 0.000 0.431 114 I N -1.556 119.015 120.570 0.002 0.000 2.076 114 I HA -0.357 3.813 4.170 -0.001 0.000 0.237 114 I C 2.374 178.615 176.117 0.206 0.000 1.059 114 I CA 1.939 63.294 61.300 0.093 0.000 1.317 114 I CB -0.672 37.388 38.000 0.099 0.000 1.037 114 I HN 0.176 nan 8.210 nan 0.000 0.398 115 F N 0.261 120.289 119.950 0.130 0.000 2.154 115 F HA -0.333 4.193 4.527 -0.001 0.000 0.301 115 F C 2.592 178.572 175.800 0.299 0.000 1.087 115 F CA 1.749 59.884 58.000 0.224 0.000 1.274 115 F CB -0.346 38.789 39.000 0.224 0.000 1.009 115 F HN 0.023 nan 8.300 nan 0.000 0.485 116 Y N 1.126 121.608 120.300 0.303 0.000 2.128 116 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 116 Y C 2.370 178.382 175.900 0.187 0.000 1.154 116 Y CA 2.059 60.323 58.100 0.273 0.000 1.149 116 Y CB -0.569 38.090 38.460 0.330 0.000 0.976 116 Y HN 0.008 nan 8.280 nan 0.000 0.505 117 N N 0.471 119.302 118.700 0.218 0.000 2.025 117 N HA -0.240 4.499 4.740 -0.001 0.000 0.194 117 N C 2.139 177.674 175.510 0.042 0.000 1.044 117 N CA 2.332 55.444 53.050 0.103 0.000 0.851 117 N CB -0.878 37.673 38.487 0.105 0.000 1.036 117 N HN 0.475 nan 8.380 nan 0.000 0.422 118 K N 1.472 121.892 120.400 0.033 0.000 2.173 118 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 118 K C 2.170 178.886 176.600 0.194 0.000 1.046 118 K CA 1.454 57.747 56.287 0.011 0.000 0.929 118 K CB -1.087 31.322 32.500 -0.152 0.000 0.720 118 K HN 0.272 nan 8.250 nan 0.000 0.453 119 I N 0.110 120.766 120.570 0.143 0.000 2.193 119 I HA -0.181 3.989 4.170 -0.001 0.000 0.240 119 I C 2.293 178.487 176.117 0.128 0.000 1.084 119 I CA 0.707 62.051 61.300 0.074 0.000 1.365 119 I CB -0.189 37.794 38.000 -0.030 0.000 1.064 119 I HN 0.187 nan 8.210 nan 0.000 0.410 120 I N 1.133 121.724 120.570 0.035 0.000 2.113 120 I HA -0.353 3.816 4.170 -0.001 0.000 0.242 120 I C 2.175 178.375 176.117 0.139 0.000 1.064 120 I CA 1.969 63.304 61.300 0.059 0.000 1.320 120 I CB -1.463 36.484 38.000 -0.089 0.000 1.028 120 I HN 0.281 nan 8.210 nan 0.000 0.406 121 D N 0.289 120.744 120.400 0.093 0.000 2.097 121 D HA -0.202 4.437 4.640 -0.001 0.000 0.195 121 D C 2.159 178.525 176.300 0.110 0.000 0.989 121 D CA 1.171 55.221 54.000 0.083 0.000 0.827 121 D CB -0.215 40.611 40.800 0.044 0.000 0.966 121 D HN 0.309 nan 8.370 nan 0.000 0.456 122 E N -0.277 120.005 120.200 0.135 0.000 2.110 122 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 122 E C 1.742 178.385 176.600 0.072 0.000 0.988 122 E CA 0.707 57.180 56.400 0.122 0.000 0.804 122 E CB -0.415 29.428 29.700 0.239 0.000 0.745 122 E HN 0.177 nan 8.360 nan 0.000 0.458 123 F N 1.025 121.005 119.950 0.050 0.000 2.120 123 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 123 F C 2.128 177.981 175.800 0.089 0.000 1.095 123 F CA 1.643 59.675 58.000 0.052 0.000 1.249 123 F CB -0.196 38.818 39.000 0.024 0.000 0.995 123 F HN 0.032 nan 8.300 nan 0.000 0.480 124 K N -0.208 120.343 120.400 0.252 0.000 2.062 124 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 124 K C 2.130 178.797 176.600 0.111 0.000 1.051 124 K CA 1.183 57.554 56.287 0.140 0.000 0.941 124 K CB -0.237 32.309 32.500 0.076 0.000 0.719 124 K HN 0.104 nan 8.250 nan 0.000 0.440 125 K N 1.302 121.762 120.400 0.100 0.000 2.147 125 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 125 K C 1.839 178.490 176.600 0.085 0.000 1.049 125 K CA 1.437 57.768 56.287 0.073 0.000 0.936 125 K CB 0.159 32.696 32.500 0.062 0.000 0.722 125 K HN 0.192 nan 8.250 nan 0.000 0.446 126 Q N -1.545 118.322 119.800 0.111 0.000 2.398 126 Q HA -0.076 4.264 4.340 -0.001 0.000 0.204 126 Q C 0.710 176.832 176.000 0.203 0.000 0.932 126 Q CA 0.596 56.466 55.803 0.111 0.000 0.916 126 Q CB 0.354 29.123 28.738 0.053 0.000 1.024 126 Q HN 0.316 nan 8.270 nan 0.000 0.504 127 Y N -0.477 119.864 120.300 0.068 0.000 3.120 127 Y HA 0.347 4.896 4.550 -0.001 0.000 0.144 127 Y C -0.748 175.178 175.900 0.043 0.000 0.878 127 Y CA -0.117 58.020 58.100 0.063 0.000 1.877 127 Y CB 0.951 39.469 38.460 0.098 0.000 1.311 127 Y HN -0.141 nan 8.280 nan 0.000 0.312 128 N N 0.962 119.553 118.700 -0.181 0.000 4.383 128 N HA 0.024 4.764 4.740 -0.001 0.000 0.183 128 N C -0.382 174.973 175.510 -0.259 0.000 1.040 128 N CA 0.594 53.452 53.050 -0.320 0.000 1.126 128 N CB 0.657 38.791 38.487 -0.588 0.000 1.593 128 N HN 0.659 nan 8.380 nan 0.000 0.856 129 D N 2.229 122.554 120.400 -0.124 0.000 2.228 129 D HA -0.194 4.446 4.640 -0.001 0.000 0.203 129 D C 0.181 176.427 176.300 -0.090 0.000 0.988 129 D CA 1.215 55.171 54.000 -0.073 0.000 0.864 129 D CB 0.286 41.062 40.800 -0.040 0.000 0.928 129 D HN 0.465 nan 8.370 nan 0.000 0.469 130 D N 0.684 121.007 120.400 -0.128 0.000 2.144 130 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 130 D C 1.320 177.558 176.300 -0.102 0.000 0.984 130 D CA 1.043 54.980 54.000 -0.106 0.000 0.834 130 D CB -0.030 40.700 40.800 -0.115 0.000 0.955 130 D HN 0.327 nan 8.370 nan 0.000 0.465 131 K N 0.458 120.757 120.400 -0.168 0.000 2.493 131 K HA 0.194 4.514 4.320 -0.001 0.000 0.207 131 K C 0.075 176.671 176.600 -0.006 0.000 1.033 131 K CA -0.119 56.114 56.287 -0.089 0.000 1.161 131 K CB 1.258 33.668 32.500 -0.149 0.000 0.873 131 K HN 0.163 nan 8.250 nan 0.000 0.491 132 I N 2.169 122.718 120.570 -0.035 0.000 2.714 132 I HA 0.192 4.362 4.170 -0.001 0.000 0.276 132 I C -0.223 175.867 176.117 -0.045 0.000 1.196 132 I CA -0.702 60.572 61.300 -0.044 0.000 1.068 132 I CB 0.655 38.640 38.000 -0.026 0.000 1.291 132 I HN -0.207 nan 8.210 nan 0.000 0.530 133 K N 4.741 125.115 120.400 -0.043 0.000 2.126 133 K HA 0.632 4.952 4.320 -0.001 0.000 0.257 133 K C 0.087 176.674 176.600 -0.022 0.000 1.007 133 K CA -0.328 55.945 56.287 -0.024 0.000 0.928 133 K CB 2.141 34.629 32.500 -0.020 0.000 1.013 133 K HN 0.651 nan 8.250 nan 0.000 0.473 134 I N -3.611 116.973 120.570 0.023 0.000 3.516 134 I HA 0.792 4.961 4.170 -0.001 0.000 0.297 134 I C -0.062 176.109 176.117 0.091 0.000 1.139 134 I CA -1.088 60.264 61.300 0.086 0.000 1.020 134 I CB 2.308 40.405 38.000 0.163 0.000 1.341 134 I HN 0.459 nan 8.210 nan 0.000 0.490 135 G N 0.852 109.740 108.800 0.147 0.000 2.612 135 G HA2 0.474 4.434 3.960 -0.001 0.000 0.298 135 G HA3 0.474 4.434 3.960 -0.001 0.000 0.298 135 G C -1.377 173.571 174.900 0.080 0.000 1.336 135 G CA -0.769 44.376 45.100 0.076 0.000 0.953 135 G HN 0.393 nan 8.290 nan 0.000 0.482 136 K N 2.049 122.478 120.400 0.047 0.000 2.237 136 K HA 0.111 4.431 4.320 -0.001 0.000 0.283 136 K C 0.963 177.590 176.600 0.045 0.000 1.080 136 K CA -0.701 55.624 56.287 0.064 0.000 0.965 136 K CB 0.132 32.667 32.500 0.059 0.000 1.098 136 K HN 0.523 nan 8.250 nan 0.000 0.434 137 F N 2.349 122.223 119.950 -0.127 0.000 2.050 137 F HA -0.395 4.132 4.527 -0.000 0.000 0.294 137 F C 1.988 177.721 175.800 -0.112 0.000 1.113 137 F CA 2.603 60.479 58.000 -0.206 0.000 1.225 137 F CB -0.259 38.596 39.000 -0.243 0.000 0.953 137 F HN 0.622 nan 8.300 nan 0.000 0.501 138 G N 0.174 109.137 108.800 0.271 0.000 2.480 138 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 138 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 138 G C 0.547 175.474 174.900 0.046 0.000 1.200 138 G CA 0.688 45.887 45.100 0.165 0.000 0.782 138 G HN 0.377 nan 8.290 nan 0.000 0.554 139 N N -0.107 118.626 118.700 0.054 0.000 2.482 139 N HA 0.053 4.793 4.740 -0.001 0.000 0.260 139 N C -0.452 175.099 175.510 0.068 0.000 1.236 139 N CA -0.448 52.645 53.050 0.071 0.000 0.938 139 N CB 0.563 39.097 38.487 0.078 0.000 1.128 139 N HN 0.250 nan 8.380 nan 0.000 0.448 140 Y N 1.152 121.456 120.300 0.007 0.000 2.810 140 Y HA -0.052 4.498 4.550 0.000 0.000 0.332 140 Y C -0.163 175.744 175.900 0.012 0.000 1.243 140 Y CA 0.632 58.737 58.100 0.009 0.000 1.537 140 Y CB 0.217 38.683 38.460 0.010 0.000 1.265 140 Y HN 0.369 nan 8.280 nan 0.000 0.572 141 M N 5.896 125.093 119.600 -0.671 0.000 2.393 141 M HA 0.244 4.724 4.480 -0.001 0.000 0.316 141 M C -0.999 174.900 176.300 -0.669 0.000 1.087 141 M CA -0.683 54.342 55.300 -0.459 0.000 0.937 141 M CB 1.958 34.426 32.600 -0.220 0.000 1.668 141 M HN 0.684 nan 8.290 nan 0.000 0.438 142 N N 2.754 121.284 118.700 -0.282 0.000 2.422 142 N HA 0.608 5.347 4.740 -0.001 0.000 0.266 142 N C -1.684 173.793 175.510 -0.055 0.000 1.007 142 N CA -0.321 52.663 53.050 -0.110 0.000 0.941 142 N CB 0.800 39.330 38.487 0.073 0.000 1.115 142 N HN 0.598 nan 8.380 nan 0.000 0.492 143 I N 2.085 122.635 120.570 -0.033 0.000 2.466 143 I HA 0.221 4.390 4.170 -0.001 0.000 0.279 143 I C -0.886 175.246 176.117 0.026 0.000 1.033 143 I CA -0.844 60.458 61.300 0.004 0.000 1.123 143 I CB 1.476 39.491 38.000 0.025 0.000 1.237 143 I HN 0.430 nan 8.210 nan 0.000 0.460 144 D N 5.734 126.147 120.400 0.022 0.000 2.339 144 D HA 0.305 4.945 4.640 -0.001 0.000 0.256 144 D C -0.481 175.834 176.300 0.025 0.000 1.214 144 D CA 0.356 54.371 54.000 0.025 0.000 0.877 144 D CB 1.365 42.177 40.800 0.020 0.000 1.111 144 D HN 0.071 nan 8.370 nan 0.000 0.478 145 V N 2.763 122.698 119.914 0.036 0.000 2.555 145 V HA 0.393 4.512 4.120 -0.001 0.000 0.302 145 V C 0.157 176.270 176.094 0.032 0.000 1.038 145 V CA -0.675 61.649 62.300 0.039 0.000 0.887 145 V CB 2.292 34.160 31.823 0.076 0.000 0.991 145 V HN 0.488 nan 8.190 nan 0.000 0.434 146 T N 4.541 119.109 114.554 0.022 0.000 2.753 146 T HA 0.317 4.667 4.350 -0.001 0.000 0.297 146 T C 0.002 174.716 174.700 0.024 0.000 0.981 146 T CA -0.402 61.710 62.100 0.019 0.000 0.956 146 T CB -0.038 68.836 68.868 0.009 0.000 0.936 146 T HN 0.551 nan 8.240 nan 0.000 0.463 147 N N 3.266 121.982 118.700 0.026 0.000 2.458 147 N HA 0.087 4.827 4.740 -0.001 0.000 0.270 147 N C -0.734 174.789 175.510 0.021 0.000 1.102 147 N CA -0.262 52.806 53.050 0.028 0.000 0.967 147 N CB 1.227 39.732 38.487 0.031 0.000 1.078 147 N HN 0.545 nan 8.380 nan 0.000 0.471 148 D N 1.859 122.271 120.400 0.020 0.000 2.479 148 D HA 0.386 5.026 4.640 -0.001 0.000 0.218 148 D C 0.943 177.240 176.300 -0.004 0.000 1.131 148 D CA 0.044 54.054 54.000 0.016 0.000 0.916 148 D CB -0.095 40.730 40.800 0.042 0.000 1.022 148 D HN 0.808 nan 8.370 nan 0.000 0.515 149 G N 4.223 113.023 108.800 0.000 0.000 3.246 149 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.196 149 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.196 149 G C -1.745 173.163 174.900 0.013 0.000 2.019 149 G CA -0.162 44.937 45.100 -0.001 0.000 1.385 149 G HN 0.568 nan 8.290 nan 0.000 0.484 150 P HA 0.756 nan 4.420 nan 0.000 0.293 150 P C -1.070 176.249 177.300 0.031 0.000 1.304 150 P CA -0.596 62.517 63.100 0.021 0.000 0.767 150 P CB 1.632 33.347 31.700 0.026 0.000 1.247 151 V N -0.087 119.842 119.914 0.026 0.000 2.482 151 V HA 0.353 4.473 4.120 -0.001 0.000 0.295 151 V C -0.556 175.564 176.094 0.042 0.000 1.026 151 V CA -0.275 62.052 62.300 0.045 0.000 0.856 151 V CB 1.626 33.447 31.823 -0.003 0.000 1.001 151 V HN 0.663 nan 8.190 nan 0.000 0.424 152 T N 6.338 120.924 114.554 0.053 0.000 2.809 152 T HA 0.625 4.974 4.350 -0.001 0.000 0.284 152 T C -0.568 174.165 174.700 0.056 0.000 0.992 152 T CA -0.375 61.761 62.100 0.060 0.000 0.957 152 T CB 1.259 70.162 68.868 0.057 0.000 0.942 152 T HN 0.258 nan 8.240 nan 0.000 0.439 153 I N 3.279 123.888 120.570 0.066 0.000 2.441 153 I HA 0.419 4.588 4.170 -0.001 0.000 0.295 153 I C -0.710 175.484 176.117 0.128 0.000 0.994 153 I CA -1.262 60.075 61.300 0.062 0.000 1.144 153 I CB 1.521 39.532 38.000 0.018 0.000 1.314 153 I HN 0.703 nan 8.210 nan 0.000 0.445 154 Y N 6.592 126.893 120.300 0.002 0.000 2.331 154 Y HA 0.659 5.209 4.550 -0.001 0.000 0.334 154 Y C -0.970 174.940 175.900 0.016 0.000 0.960 154 Y CA -0.572 57.532 58.100 0.007 0.000 1.130 154 Y CB 1.413 39.862 38.460 -0.017 0.000 1.164 154 Y HN 0.439 nan 8.280 nan 0.000 0.458 155 I N 5.441 125.635 120.570 -0.627 0.000 2.569 155 I HA 0.283 4.452 4.170 -0.001 0.000 0.296 155 I C -1.231 174.466 176.117 -0.699 0.000 1.028 155 I CA -0.771 60.263 61.300 -0.444 0.000 1.082 155 I CB 1.962 39.897 38.000 -0.108 0.000 1.264 155 I HN 0.567 nan 8.210 nan 0.000 0.429 156 D N 3.498 123.685 120.400 -0.356 0.000 2.378 156 D HA 0.101 4.741 4.640 -0.001 0.000 0.265 156 D C 1.190 177.459 176.300 -0.051 0.000 1.229 156 D CA -0.274 53.622 54.000 -0.173 0.000 0.914 156 D CB 1.058 41.865 40.800 0.013 0.000 1.140 156 D HN 0.702 nan 8.370 nan 0.000 0.516 157 T N -0.172 114.348 114.554 -0.056 0.000 2.718 157 T HA -0.289 4.060 4.350 -0.001 0.000 0.266 157 T C 1.050 175.747 174.700 -0.005 0.000 1.033 157 T CA 1.225 63.248 62.100 -0.128 0.000 1.151 157 T CB -0.730 68.124 68.868 -0.024 0.000 0.853 157 T HN 0.540 nan 8.240 nan 0.000 0.466 158 H N 1.980 121.002 119.070 -0.080 0.000 3.680 158 H HA 0.348 4.904 4.556 -0.000 0.000 0.204 158 H C -0.446 174.860 175.328 -0.036 0.000 1.738 158 H CA -0.553 55.465 56.048 -0.051 0.000 1.409 158 H CB -0.132 29.633 29.762 0.006 0.000 1.730 158 H HN 0.424 nan 8.280 nan 0.000 0.684 159 D N 0.000 120.405 120.400 0.009 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 159 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 159 D CB 0.000 40.803 40.800 0.004 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683