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 2f62_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.301 175.328 -0.045 0.000 0.993 3 H CA 0.000 56.052 56.048 0.006 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 0.783 120.061 119.070 0.347 0.000 2.557 4 H HA -0.197 4.441 4.556 0.135 0.000 0.319 4 H C -0.107 175.209 175.328 -0.019 0.000 1.102 4 H CA 1.150 57.294 56.048 0.160 0.000 1.126 4 H CB -1.311 28.495 29.762 0.074 0.000 1.498 4 H HN 0.400 nan 8.280 nan 0.000 0.411 5 H N -0.076 118.991 119.070 -0.005 0.000 2.690 5 H HA 0.064 4.702 4.556 0.136 0.000 0.365 5 H C 1.065 176.155 175.328 -0.396 0.000 1.142 5 H CA 0.011 55.986 56.048 -0.120 0.000 1.417 5 H CB 0.476 30.179 29.762 -0.098 0.000 1.446 5 H HN 0.444 nan 8.280 nan 0.000 0.599 6 H N 3.242 122.227 119.070 -0.142 0.000 3.034 6 H HA -0.032 4.605 4.556 0.135 0.000 0.324 6 H C -0.590 174.589 175.328 -0.249 0.000 1.015 6 H CA 0.092 56.041 56.048 -0.166 0.000 1.429 6 H CB 0.272 30.027 29.762 -0.011 0.000 1.429 6 H HN 0.630 nan 8.280 nan 0.000 0.585 7 H N 4.618 123.390 119.070 -0.495 0.000 2.511 7 H HA 0.076 4.713 4.556 0.135 0.000 0.328 7 H C 0.137 175.222 175.328 -0.404 0.000 1.044 7 H CA -0.602 55.273 56.048 -0.288 0.000 1.212 7 H CB 0.837 30.525 29.762 -0.124 0.000 1.428 7 H HN 0.714 nan 8.280 nan 0.000 0.483 11 K N 2.582 122.964 120.400 -0.030 0.000 2.427 11 K HA 0.584 4.985 4.320 0.135 0.000 0.252 11 K C -0.901 175.633 176.600 -0.109 0.000 0.931 11 K CA -0.629 55.626 56.287 -0.054 0.000 0.793 11 K CB 2.389 34.890 32.500 0.001 0.000 1.211 11 K HN 0.345 nan 8.250 nan 0.000 0.426 12 I N 2.737 123.220 120.570 -0.145 0.000 2.418 12 I HA 0.202 4.453 4.170 0.135 0.000 0.287 12 I C -0.906 175.210 176.117 -0.001 0.000 1.008 12 I CA -1.104 60.101 61.300 -0.159 0.000 1.104 12 I CB 1.122 38.918 38.000 -0.340 0.000 1.264 12 I HN 0.575 nan 8.210 nan 0.000 0.438 13 Y N 7.499 127.771 120.300 -0.047 0.000 2.402 13 Y HA 0.278 4.911 4.550 0.137 0.000 0.333 13 Y C -0.031 175.903 175.900 0.057 0.000 1.076 13 Y CA -0.359 57.740 58.100 -0.001 0.000 1.299 13 Y CB 0.585 39.053 38.460 0.013 0.000 1.197 13 Y HN 0.299 nan 8.280 nan 0.000 0.517 14 I N 7.514 127.787 120.570 -0.494 0.000 2.316 14 I HA 0.287 4.539 4.170 0.135 0.000 0.286 14 I C 0.277 176.174 176.117 -0.367 0.000 1.107 14 I CA -0.508 60.671 61.300 -0.201 0.000 1.219 14 I CB -0.724 37.253 38.000 -0.039 0.000 1.455 14 I HN 0.704 nan 8.210 nan 0.000 0.498 15 A N 4.173 126.846 122.820 -0.246 0.000 2.331 15 A HA 0.869 5.270 4.320 0.135 0.000 0.283 15 A C 0.569 178.136 177.584 -0.029 0.000 1.142 15 A CA 0.060 52.012 52.037 -0.141 0.000 0.812 15 A CB 0.809 19.874 19.000 0.109 0.000 1.074 15 A HN 0.888 nan 8.150 nan 0.000 0.497 16 G N 1.590 110.332 108.800 -0.095 0.000 2.358 16 G HA2 0.407 4.448 3.960 0.135 0.000 0.303 16 G HA3 0.407 4.448 3.960 0.135 0.000 0.303 16 G C -2.854 171.863 174.900 -0.305 0.000 1.537 16 G CA -0.098 44.887 45.100 -0.192 0.000 0.928 16 G HN 0.402 nan 8.290 nan 0.000 0.656 17 P HA 0.172 nan 4.420 nan 0.000 0.253 17 P C 1.577 178.641 177.300 -0.394 0.000 1.281 17 P CA 0.830 63.673 63.100 -0.428 0.000 0.792 17 P CB 0.432 31.752 31.700 -0.633 0.000 1.193 18 A N 0.574 123.087 122.820 -0.511 0.000 2.032 18 A HA -0.168 4.233 4.320 0.135 0.000 0.221 18 A C 2.248 179.559 177.584 -0.455 0.000 1.165 18 A CA 1.620 53.319 52.037 -0.564 0.000 0.645 18 A CB -1.666 16.748 19.000 -0.976 0.000 0.807 18 A HN 0.193 nan 8.150 nan 0.000 0.453 19 V N -1.153 118.461 119.914 -0.500 0.000 2.660 19 V HA -0.215 3.986 4.120 0.135 0.000 0.257 19 V C 1.762 177.586 176.094 -0.450 0.000 1.088 19 V CA 2.117 64.143 62.300 -0.457 0.000 1.106 19 V CB -0.768 30.716 31.823 -0.565 0.000 0.686 19 V HN 0.550 nan 8.190 nan 0.000 0.481 20 F N -0.073 119.840 119.950 -0.062 0.000 2.765 20 F HA 0.331 4.938 4.527 0.134 0.000 0.302 20 F C 1.108 176.922 175.800 0.023 0.000 1.111 20 F CA -0.851 57.158 58.000 0.015 0.000 1.359 20 F CB -0.931 38.132 39.000 0.104 0.000 1.097 20 F HN 0.165 nan 8.300 nan 0.000 0.577 21 N N 2.079 120.823 118.700 0.073 0.000 2.374 21 N HA -0.007 4.814 4.740 0.135 0.000 0.241 21 N C -1.344 174.192 175.510 0.044 0.000 1.262 21 N CA -0.952 52.122 53.050 0.039 0.000 0.880 21 N CB 0.139 38.600 38.487 -0.043 0.000 1.105 21 N HN -0.085 nan 8.380 nan 0.000 0.438 22 P HA -0.135 nan 4.420 nan 0.000 0.217 22 P C -0.041 177.273 177.300 0.022 0.000 1.148 22 P CA 1.344 64.464 63.100 0.033 0.000 0.828 22 P CB 0.089 31.802 31.700 0.023 0.000 0.783 26 A N 1.610 124.419 122.820 -0.019 0.000 1.903 26 A HA -0.074 4.327 4.320 0.135 0.000 0.219 26 A C 2.766 180.346 177.584 -0.007 0.000 1.191 26 A CA 3.278 55.340 52.037 0.043 0.000 0.638 26 A CB -0.828 18.189 19.000 0.029 0.000 0.823 26 A HN 1.332 nan 8.150 nan 0.000 0.451 27 S N -1.891 113.786 115.700 -0.038 0.000 2.368 27 S HA -0.223 4.328 4.470 0.135 0.000 0.224 27 S C 1.977 176.540 174.600 -0.061 0.000 1.029 27 S CA 1.507 59.683 58.200 -0.040 0.000 0.988 27 S CB -0.821 62.364 63.200 -0.025 0.000 0.838 27 S HN 0.644 nan 8.310 nan 0.000 0.462 28 Y N 1.477 121.626 120.300 -0.251 0.000 2.133 28 Y HA -0.086 4.538 4.550 0.123 0.000 0.287 28 Y C 2.148 177.866 175.900 -0.303 0.000 1.134 28 Y CA 1.524 59.429 58.100 -0.324 0.000 1.133 28 Y CB -0.700 37.488 38.460 -0.453 0.000 0.987 28 Y HN 0.204 nan 8.280 nan 0.000 0.502 29 Y N 0.490 120.719 120.300 -0.119 0.000 2.224 29 Y HA -0.221 4.410 4.550 0.135 0.000 0.289 29 Y C 2.358 178.098 175.900 -0.267 0.000 1.146 29 Y CA 1.288 59.246 58.100 -0.237 0.000 1.182 29 Y CB -1.129 37.262 38.460 -0.115 0.000 0.983 29 Y HN 0.222 nan 8.280 nan 0.000 0.524 30 N N 0.405 119.080 118.700 -0.042 0.000 2.120 30 N HA -0.146 4.675 4.740 0.135 0.000 0.188 30 N C 1.676 177.089 175.510 -0.161 0.000 1.024 30 N CA 1.309 54.307 53.050 -0.086 0.000 0.852 30 N CB -0.294 38.160 38.487 -0.056 0.000 1.003 30 N HN 0.381 nan 8.380 nan 0.000 0.424 31 K N 0.327 120.591 120.400 -0.226 0.000 2.057 31 K HA -0.009 4.393 4.320 0.135 0.000 0.206 31 K C 2.007 178.367 176.600 -0.401 0.000 1.050 31 K CA 0.684 56.804 56.287 -0.279 0.000 0.935 31 K CB -0.120 32.204 32.500 -0.292 0.000 0.715 31 K HN -0.058 nan 8.250 nan 0.000 0.439 32 V N 1.491 121.044 119.914 -0.601 0.000 2.295 32 V HA -0.270 3.932 4.120 0.135 0.000 0.246 32 V C 2.232 178.073 176.094 -0.423 0.000 1.049 32 V CA 1.718 63.571 62.300 -0.744 0.000 1.024 32 V CB -0.467 30.797 31.823 -0.931 0.000 0.648 32 V HN 0.285 nan 8.190 nan 0.000 0.447 33 R N -0.295 120.032 120.500 -0.288 0.000 2.083 33 R HA -0.230 4.191 4.340 0.135 0.000 0.237 33 R C 2.413 178.616 176.300 -0.162 0.000 1.137 33 R CA 1.976 57.960 56.100 -0.193 0.000 0.951 33 R CB -0.361 29.858 30.300 -0.136 0.000 0.851 33 R HN 0.628 nan 8.270 nan 0.000 0.434 34 E N 0.620 120.727 120.200 -0.154 0.000 2.077 34 E HA -0.203 4.229 4.350 0.135 0.000 0.193 34 E C 1.954 178.495 176.600 -0.097 0.000 0.989 34 E CA 0.871 57.207 56.400 -0.107 0.000 0.800 34 E CB 0.039 29.683 29.700 -0.094 0.000 0.746 34 E HN 0.112 nan 8.360 nan 0.000 0.452 35 L N 0.434 121.568 121.223 -0.147 0.000 2.017 35 L HA -0.163 4.259 4.340 0.135 0.000 0.208 35 L C 2.144 178.946 176.870 -0.114 0.000 1.073 35 L CA 1.301 56.076 54.840 -0.108 0.000 0.745 35 L CB -0.296 41.667 42.059 -0.159 0.000 0.894 35 L HN 0.183 nan 8.230 nan 0.000 0.432 36 L N -0.542 120.520 121.223 -0.269 0.000 2.109 36 L HA -0.137 4.284 4.340 0.135 0.000 0.207 36 L C 2.466 179.323 176.870 -0.021 0.000 1.086 36 L CA 1.507 56.209 54.840 -0.229 0.000 0.760 36 L CB -0.931 40.938 42.059 -0.317 0.000 0.910 36 L HN 0.251 nan 8.230 nan 0.000 0.437 37 K N 0.426 120.797 120.400 -0.047 0.000 2.074 37 K HA -0.207 4.194 4.320 0.135 0.000 0.209 37 K C 1.954 178.568 176.600 0.024 0.000 1.048 37 K CA 1.610 57.887 56.287 -0.016 0.000 0.926 37 K CB -0.098 32.381 32.500 -0.034 0.000 0.713 37 K HN 0.159 nan 8.250 nan 0.000 0.444 38 K N 0.045 120.470 120.400 0.042 0.000 2.280 38 K HA -0.085 4.316 4.320 0.135 0.000 0.202 38 K C 0.837 177.490 176.600 0.089 0.000 1.047 38 K CA 1.134 57.457 56.287 0.060 0.000 0.942 38 K CB 0.133 32.673 32.500 0.067 0.000 0.739 38 K HN 0.193 nan 8.250 nan 0.000 0.457 39 E N 0.244 120.530 120.200 0.144 0.000 2.548 39 E HA 0.002 4.434 4.350 0.135 0.000 0.206 39 E C -0.412 176.268 176.600 0.134 0.000 1.005 39 E CA -0.116 56.383 56.400 0.164 0.000 0.951 39 E CB 0.291 30.168 29.700 0.294 0.000 1.035 39 E HN 0.162 nan 8.360 nan 0.000 0.470 40 N N 0.437 119.189 118.700 0.087 0.000 2.735 40 N HA -0.167 4.654 4.740 0.135 0.000 0.248 40 N C -0.848 174.702 175.510 0.067 0.000 1.083 40 N CA 0.493 53.575 53.050 0.053 0.000 0.703 40 N CB -1.288 37.217 38.487 0.030 0.000 1.005 40 N HN -0.033 nan 8.380 nan 0.000 0.550 44 L N 2.888 124.070 121.223 -0.068 0.000 2.272 44 L HA 0.525 4.946 4.340 0.135 0.000 0.284 44 L C 0.148 176.946 176.870 -0.121 0.000 1.045 44 L CA -0.540 54.289 54.840 -0.020 0.000 0.842 44 L CB 0.752 42.888 42.059 0.129 0.000 1.224 44 L HN 0.324 nan 8.230 nan 0.000 0.430 45 I N 5.004 125.442 120.570 -0.219 0.000 2.359 45 I HA 0.256 4.507 4.170 0.135 0.000 0.294 45 I C -1.371 174.549 176.117 -0.328 0.000 0.987 45 I CA -1.796 59.239 61.300 -0.442 0.000 1.225 45 I CB 2.103 39.683 38.000 -0.700 0.000 1.366 45 I HN 0.318 nan 8.210 nan 0.000 0.466 46 P HA -0.187 nan 4.420 nan 0.000 0.217 46 P C 1.166 178.400 177.300 -0.111 0.000 1.148 46 P CA 1.428 64.464 63.100 -0.107 0.000 0.834 46 P CB 0.010 31.651 31.700 -0.098 0.000 0.783 47 T N -5.838 108.594 114.554 -0.203 0.000 3.107 47 T HA 0.074 4.505 4.350 0.135 0.000 0.249 47 T C 0.452 175.079 174.700 -0.121 0.000 1.096 47 T CA -0.283 61.740 62.100 -0.129 0.000 1.012 47 T CB -0.660 68.153 68.868 -0.091 0.000 0.977 47 T HN -0.081 nan 8.240 nan 0.000 0.527 48 D N 3.121 123.432 120.400 -0.149 0.000 2.493 48 D HA 0.095 4.816 4.640 0.135 0.000 0.240 48 D C 0.352 176.617 176.300 -0.059 0.000 1.142 48 D CA 0.490 54.426 54.000 -0.108 0.000 0.872 48 D CB -0.038 40.699 40.800 -0.106 0.000 1.173 48 D HN 0.396 nan 8.370 nan 0.000 0.467 49 N N 1.039 119.711 118.700 -0.046 0.000 2.707 49 N HA -0.255 4.566 4.740 0.135 0.000 0.253 49 N C -0.304 175.192 175.510 -0.022 0.000 0.998 49 N CA 0.494 53.527 53.050 -0.028 0.000 0.751 49 N CB -0.756 37.718 38.487 -0.021 0.000 0.920 49 N HN 0.526 nan 8.380 nan 0.000 0.539 50 E N 0.322 120.507 120.200 -0.025 0.000 2.417 50 E HA 0.320 4.751 4.350 0.135 0.000 0.261 50 E C 0.628 177.222 176.600 -0.010 0.000 1.000 50 E CA 0.004 56.393 56.400 -0.018 0.000 0.919 50 E CB 0.494 30.182 29.700 -0.020 0.000 0.955 50 E HN 0.441 nan 8.360 nan 0.000 0.455 51 A N 3.022 125.838 122.820 -0.006 0.000 2.267 51 A HA 0.149 4.550 4.320 0.135 0.000 0.271 51 A C 1.131 178.715 177.584 -0.001 0.000 1.131 51 A CA 0.296 52.331 52.037 -0.003 0.000 0.818 51 A CB 0.425 19.424 19.000 -0.002 0.000 1.118 51 A HN 0.830 nan 8.150 nan 0.000 0.501 52 T N -2.432 112.122 114.554 0.001 0.000 3.015 52 T HA 0.196 4.628 4.350 0.135 0.000 0.250 52 T C 0.343 175.045 174.700 0.004 0.000 1.057 52 T CA 0.526 62.628 62.100 0.003 0.000 1.066 52 T CB -0.178 68.692 68.868 0.003 0.000 0.959 52 T HN 0.626 nan 8.240 nan 0.000 0.488 53 E N 0.891 121.092 120.200 0.002 0.000 2.227 53 E HA 0.616 5.047 4.350 0.135 0.000 0.282 53 E C 1.059 177.658 176.600 -0.002 0.000 1.015 53 E CA -0.256 56.145 56.400 0.001 0.000 0.823 53 E CB 1.588 31.288 29.700 -0.000 0.000 1.081 53 E HN 0.286 nan 8.360 nan 0.000 0.396 54 A N 4.239 127.057 122.820 -0.003 0.000 1.903 54 A HA -0.234 4.168 4.320 0.135 0.000 0.219 54 A C 1.913 179.487 177.584 -0.017 0.000 1.191 54 A CA 1.539 53.570 52.037 -0.009 0.000 0.638 54 A CB -0.564 18.429 19.000 -0.011 0.000 0.823 54 A HN 0.694 nan 8.150 nan 0.000 0.451 55 L N -0.805 120.409 121.223 -0.014 0.000 2.131 55 L HA -0.179 4.242 4.340 0.135 0.000 0.210 55 L C 1.982 178.846 176.870 -0.009 0.000 1.092 55 L CA 1.294 56.126 54.840 -0.014 0.000 0.759 55 L CB -0.587 41.468 42.059 -0.008 0.000 0.903 55 L HN 0.337 nan 8.230 nan 0.000 0.435 56 D N 0.179 120.576 120.400 -0.005 0.000 2.123 56 D HA -0.093 4.628 4.640 0.135 0.000 0.200 56 D C 2.307 178.606 176.300 -0.002 0.000 0.976 56 D CA 1.089 55.088 54.000 -0.002 0.000 0.831 56 D CB 0.016 40.816 40.800 -0.001 0.000 0.974 56 D HN 0.275 nan 8.370 nan 0.000 0.469 57 I N 0.771 121.338 120.570 -0.004 0.000 2.163 57 I HA -0.257 3.994 4.170 0.135 0.000 0.243 57 I C 2.636 178.752 176.117 -0.003 0.000 1.085 57 I CA 0.967 62.266 61.300 -0.002 0.000 1.347 57 I CB -0.194 37.803 38.000 -0.004 0.000 1.044 57 I HN -0.066 nan 8.210 nan 0.000 0.408 58 R N 0.709 121.198 120.500 -0.019 0.000 2.073 58 R HA -0.263 4.159 4.340 0.135 0.000 0.234 58 R C 2.401 178.701 176.300 0.000 0.000 1.134 58 R CA 1.849 57.929 56.100 -0.033 0.000 0.952 58 R CB -0.213 30.041 30.300 -0.076 0.000 0.850 58 R HN 0.206 nan 8.270 nan 0.000 0.433 59 Q N 0.859 120.661 119.800 0.003 0.000 2.084 59 Q HA -0.142 4.279 4.340 0.135 0.000 0.202 59 Q C 1.728 177.733 176.000 0.009 0.000 0.978 59 Q CA 1.993 57.803 55.803 0.012 0.000 0.844 59 Q CB 0.053 28.796 28.738 0.009 0.000 0.898 59 Q HN 0.295 nan 8.270 nan 0.000 0.426 60 K N -0.364 120.042 120.400 0.008 0.000 2.097 60 K HA -0.062 4.340 4.320 0.135 0.000 0.206 60 K C 1.921 178.529 176.600 0.014 0.000 1.049 60 K CA 1.226 57.520 56.287 0.010 0.000 0.933 60 K CB -0.071 32.435 32.500 0.011 0.000 0.717 60 K HN 0.279 nan 8.250 nan 0.000 0.442 61 N N 0.772 119.487 118.700 0.026 0.000 2.142 61 N HA -0.102 4.719 4.740 0.135 0.000 0.186 61 N C 1.875 177.319 175.510 -0.109 0.000 1.023 61 N CA 1.084 54.153 53.050 0.031 0.000 0.852 61 N CB -0.034 38.520 38.487 0.112 0.000 0.998 61 N HN 0.146 nan 8.380 nan 0.000 0.424 62 I N 1.056 121.605 120.570 -0.034 0.000 2.226 62 I HA -0.232 4.020 4.170 0.135 0.000 0.245 62 I C 1.571 177.639 176.117 -0.081 0.000 1.100 62 I CA 0.732 62.007 61.300 -0.042 0.000 1.374 62 I CB -0.197 37.833 38.000 0.049 0.000 1.057 62 I HN 0.161 nan 8.210 nan 0.000 0.413 66 K N 1.447 121.796 120.400 -0.085 0.000 2.103 66 K HA -0.155 4.246 4.320 0.135 0.000 0.207 66 K C 0.782 177.384 176.600 0.002 0.000 1.048 66 K CA 1.849 58.117 56.287 -0.031 0.000 0.930 66 K CB -0.034 32.453 32.500 -0.023 0.000 0.716 66 K HN 0.309 nan 8.250 nan 0.000 0.444 67 D N 0.101 120.505 120.400 0.007 0.000 2.348 67 D HA -0.030 4.691 4.640 0.135 0.000 0.211 67 D C 0.871 177.217 176.300 0.075 0.000 0.998 67 D CA 0.254 54.283 54.000 0.047 0.000 0.873 67 D CB -0.292 40.536 40.800 0.047 0.000 0.925 67 D HN 0.295 nan 8.370 nan 0.000 0.524 68 C N 0.011 119.344 119.300 0.055 0.000 2.500 68 C HA 0.327 4.868 4.460 0.135 0.000 0.367 68 C C 1.500 176.531 174.990 0.068 0.000 1.283 68 C CA -0.692 58.365 59.018 0.065 0.000 2.456 68 C CB 1.659 29.443 27.740 0.073 0.000 2.457 68 C HN 0.126 nan 8.230 nan 0.000 0.632 69 D N 0.923 121.333 120.400 0.017 0.000 2.277 69 D HA 0.263 4.985 4.640 0.135 0.000 0.209 69 D C 0.754 177.014 176.300 -0.067 0.000 0.970 69 D CA 1.480 55.407 54.000 -0.121 0.000 0.874 69 D CB 0.528 41.023 40.800 -0.508 0.000 0.982 69 D HN 0.915 nan 8.370 nan 0.000 0.504 70 A N 0.155 122.981 122.820 0.010 0.000 2.606 70 A HA 0.525 4.927 4.320 0.135 0.000 0.293 70 A C -1.255 176.377 177.584 0.080 0.000 1.082 70 A CA -0.562 51.539 52.037 0.106 0.000 0.685 70 A CB 1.660 20.815 19.000 0.258 0.000 1.284 70 A HN -0.108 nan 8.150 nan 0.000 0.408 71 V N 1.639 121.633 119.914 0.133 0.000 2.435 71 V HA 0.447 4.649 4.120 0.135 0.000 0.290 71 V C -0.383 175.793 176.094 0.135 0.000 1.030 71 V CA -0.191 62.215 62.300 0.176 0.000 0.881 71 V CB 1.334 33.288 31.823 0.219 0.000 0.983 71 V HN 0.645 nan 8.190 nan 0.000 0.445 72 I N 4.292 124.930 120.570 0.113 0.000 2.330 72 I HA 0.638 4.890 4.170 0.135 0.000 0.289 72 I C 0.311 176.572 176.117 0.239 0.000 1.001 72 I CA -0.309 61.070 61.300 0.131 0.000 1.193 72 I CB 1.522 39.472 38.000 -0.082 0.000 1.345 72 I HN 0.685 nan 8.210 nan 0.000 0.461 73 A N 4.693 127.640 122.820 0.211 0.000 2.303 73 A HA 0.389 4.791 4.320 0.135 0.000 0.320 73 A C -0.636 176.882 177.584 -0.111 0.000 1.192 73 A CA -0.563 51.529 52.037 0.092 0.000 0.821 73 A CB 0.858 19.881 19.000 0.038 0.000 1.188 73 A HN 0.649 nan 8.150 nan 0.000 0.492 74 D N 2.968 123.208 120.400 -0.268 0.000 2.374 74 D HA 0.237 4.959 4.640 0.135 0.000 0.240 74 D C 0.092 176.096 176.300 -0.493 0.000 1.229 74 D CA 0.081 53.590 54.000 -0.818 0.000 0.895 74 D CB 0.243 40.737 40.800 -0.509 0.000 1.046 74 D HN 0.430 nan 8.370 nan 0.000 0.498 75 L N 2.541 123.483 121.223 -0.468 0.000 2.848 75 L HA 0.170 4.591 4.340 0.135 0.000 0.240 75 L C 0.741 177.554 176.870 -0.094 0.000 1.232 75 L CA -0.338 54.329 54.840 -0.289 0.000 1.031 75 L CB -0.109 41.649 42.059 -0.502 0.000 1.338 75 L HN 0.159 nan 8.230 nan 0.000 0.509 76 S N 1.519 117.143 115.700 -0.127 0.000 2.576 76 S HA 0.119 4.670 4.470 0.135 0.000 0.272 76 S C -2.079 172.579 174.600 0.098 0.000 1.352 76 S CA -0.838 57.377 58.200 0.025 0.000 1.021 76 S CB 0.144 63.355 63.200 0.018 0.000 0.887 76 S HN 0.136 nan 8.310 nan 0.000 0.542 77 P HA 0.037 nan 4.420 nan 0.000 0.261 77 P C -0.927 176.480 177.300 0.178 0.000 1.173 77 P CA 0.332 63.515 63.100 0.140 0.000 0.760 77 P CB -0.034 31.722 31.700 0.094 0.000 0.783 78 F N 4.825 124.774 119.950 -0.002 0.000 2.539 78 F HA 0.350 4.957 4.527 0.133 0.000 0.328 78 F C 0.709 176.488 175.800 -0.036 0.000 1.148 78 F CA -0.789 57.201 58.000 -0.017 0.000 0.940 78 F CB 1.181 40.180 39.000 -0.002 0.000 1.194 78 F HN 0.348 nan 8.300 nan 0.000 0.438 79 R N 3.480 123.624 120.500 -0.594 0.000 3.525 79 R HA -0.136 4.285 4.340 0.135 0.000 0.276 79 R C 0.294 176.435 176.300 -0.264 0.000 1.116 79 R CA 0.804 56.597 56.100 -0.511 0.000 0.745 79 R CB -1.828 28.056 30.300 -0.693 0.000 1.185 79 R HN 1.440 nan 8.270 nan 0.000 0.454 80 G N -1.700 106.964 108.800 -0.225 0.000 2.293 80 G HA2 -0.137 3.905 3.960 0.135 0.000 0.282 80 G HA3 -0.137 3.905 3.960 0.135 0.000 0.282 80 G C -0.088 174.678 174.900 -0.222 0.000 1.299 80 G CA -0.325 44.620 45.100 -0.258 0.000 1.018 80 G HN 0.186 nan 8.290 nan 0.000 0.478 81 H N 1.127 120.155 119.070 -0.070 0.000 2.547 81 H HA 0.129 4.764 4.556 0.133 0.000 0.272 81 H C 0.702 176.089 175.328 0.098 0.000 0.989 81 H CA 1.268 57.275 56.048 -0.069 0.000 1.214 81 H CB 0.315 29.854 29.762 -0.371 0.000 1.389 81 H HN 0.377 nan 8.280 nan 0.000 0.577 82 E N 1.739 122.080 120.200 0.235 0.000 2.301 82 E HA 0.218 4.649 4.350 0.135 0.000 0.275 82 E C -2.231 174.487 176.600 0.198 0.000 1.030 82 E CA -2.156 54.386 56.400 0.235 0.000 0.852 82 E CB 0.956 30.781 29.700 0.207 0.000 1.060 82 E HN 0.133 nan 8.360 nan 0.000 0.401 83 P HA -0.041 nan 4.420 nan 0.000 0.271 83 P C -0.348 177.033 177.300 0.135 0.000 1.244 83 P CA -0.223 62.935 63.100 0.098 0.000 0.793 83 P CB 0.411 32.075 31.700 -0.059 0.000 0.984 84 D N -0.164 120.280 120.400 0.073 0.000 2.425 84 D HA -0.025 4.696 4.640 0.135 0.000 0.247 84 D C 0.626 176.947 176.300 0.034 0.000 1.147 84 D CA 0.086 54.096 54.000 0.017 0.000 0.879 84 D CB 0.154 40.756 40.800 -0.330 0.000 1.179 84 D HN 0.188 nan 8.370 nan 0.000 0.456 85 C N 3.153 122.504 119.300 0.086 0.000 2.422 85 C HA 0.026 4.567 4.460 0.135 0.000 0.279 85 C C 2.483 177.537 174.990 0.106 0.000 1.305 85 C CA 1.049 60.122 59.018 0.091 0.000 1.757 85 C CB -1.178 26.617 27.740 0.092 0.000 1.962 85 C HN 0.871 nan 8.230 nan 0.000 0.499 86 G N -0.063 108.788 108.800 0.086 0.000 2.404 86 G HA2 -0.178 3.864 3.960 0.135 0.000 0.215 86 G HA3 -0.178 3.864 3.960 0.135 0.000 0.215 86 G C 1.687 176.676 174.900 0.148 0.000 1.174 86 G CA 1.574 46.736 45.100 0.103 0.000 0.780 86 G HN 0.493 nan 8.290 nan 0.000 0.537 87 T N 1.809 116.406 114.554 0.072 0.000 2.720 87 T HA -0.032 4.399 4.350 0.135 0.000 0.268 87 T C 2.802 177.545 174.700 0.072 0.000 1.037 87 T CA 1.571 63.705 62.100 0.057 0.000 1.144 87 T CB -0.386 68.452 68.868 -0.049 0.000 0.864 87 T HN 0.369 nan 8.240 nan 0.000 0.444 88 A N 1.042 123.893 122.820 0.051 0.000 1.902 88 A HA -0.039 4.362 4.320 0.135 0.000 0.217 88 A C 2.025 179.661 177.584 0.086 0.000 1.181 88 A CA 1.435 53.492 52.037 0.033 0.000 0.623 88 A CB -1.032 17.984 19.000 0.026 0.000 0.818 88 A HN 0.526 nan 8.150 nan 0.000 0.443 89 F N 0.962 120.915 119.950 0.006 0.000 2.095 89 F HA -0.214 4.393 4.527 0.134 0.000 0.298 89 F C 2.140 177.946 175.800 0.010 0.000 1.104 89 F CA 2.357 60.363 58.000 0.011 0.000 1.232 89 F CB -0.199 38.813 39.000 0.020 0.000 0.987 89 F HN 0.348 nan 8.300 nan 0.000 0.475 90 E N -0.197 120.168 120.200 0.275 0.000 2.106 90 E HA -0.168 4.263 4.350 0.135 0.000 0.192 90 E C 2.269 178.884 176.600 0.024 0.000 0.984 90 E CA 1.425 57.925 56.400 0.167 0.000 0.806 90 E CB -0.301 29.598 29.700 0.332 0.000 0.750 90 E HN 0.305 nan 8.360 nan 0.000 0.458 91 V N 0.724 120.656 119.914 0.029 0.000 2.343 91 V HA -0.217 3.984 4.120 0.135 0.000 0.247 91 V C 2.288 178.344 176.094 -0.064 0.000 1.051 91 V CA 2.023 64.320 62.300 -0.006 0.000 1.036 91 V CB -0.956 30.855 31.823 -0.020 0.000 0.654 91 V HN 0.444 nan 8.190 nan 0.000 0.451 92 G N -1.375 107.353 108.800 -0.120 0.000 2.418 92 G HA2 -0.266 3.775 3.960 0.135 0.000 0.217 92 G HA3 -0.266 3.775 3.960 0.135 0.000 0.217 92 G C 1.774 176.542 174.900 -0.219 0.000 1.158 92 G CA 1.248 46.246 45.100 -0.170 0.000 0.771 92 G HN 0.513 nan 8.290 nan 0.000 0.545 93 C N 0.884 119.989 119.300 -0.325 0.000 2.393 93 C HA 0.043 4.584 4.460 0.135 0.000 0.276 93 C C 3.571 178.470 174.990 -0.151 0.000 1.215 93 C CA 1.219 60.065 59.018 -0.287 0.000 1.743 93 C CB -1.001 26.558 27.740 -0.301 0.000 2.044 93 C HN 0.577 nan 8.230 nan 0.000 0.464 94 A N 0.193 122.949 122.820 -0.107 0.000 1.902 94 A HA 0.037 4.438 4.320 0.135 0.000 0.217 94 A C 2.347 179.913 177.584 -0.030 0.000 1.181 94 A CA 2.205 54.213 52.037 -0.048 0.000 0.623 94 A CB -0.921 18.077 19.000 -0.003 0.000 0.818 94 A HN 0.620 nan 8.150 nan 0.000 0.443 95 A N -0.054 122.740 122.820 -0.042 0.000 1.883 95 A HA 0.118 4.519 4.320 0.135 0.000 0.217 95 A C 2.511 180.073 177.584 -0.036 0.000 1.186 95 A CA 2.221 54.239 52.037 -0.032 0.000 0.624 95 A CB -1.079 17.896 19.000 -0.041 0.000 0.822 95 A HN 1.131 nan 8.150 nan 0.000 0.444 96 A N -0.584 122.201 122.820 -0.059 0.000 1.972 96 A HA 0.041 4.442 4.320 0.135 0.000 0.219 96 A C 1.886 179.448 177.584 -0.036 0.000 1.169 96 A CA 1.370 53.376 52.037 -0.053 0.000 0.635 96 A CB -0.503 18.451 19.000 -0.076 0.000 0.810 96 A HN 0.477 nan 8.150 nan 0.000 0.446 97 L N -1.044 120.158 121.223 -0.035 0.000 2.612 97 L HA 0.086 4.507 4.340 0.135 0.000 0.230 97 L C 0.817 177.691 176.870 0.006 0.000 1.140 97 L CA 0.241 55.071 54.840 -0.017 0.000 0.896 97 L CB -0.471 41.574 42.059 -0.023 0.000 1.065 97 L HN 0.493 nan 8.230 nan 0.000 0.447 98 N N 0.544 119.249 118.700 0.008 0.000 2.735 98 N HA -0.175 4.646 4.740 0.135 0.000 0.248 98 N C -0.026 175.519 175.510 0.057 0.000 1.083 98 N CA 0.669 53.736 53.050 0.027 0.000 0.703 98 N CB -0.403 38.098 38.487 0.024 0.000 1.005 98 N HN 0.168 nan 8.380 nan 0.000 0.550 102 L N 4.224 125.557 121.223 0.184 0.000 2.362 102 L HA 0.901 5.322 4.340 0.135 0.000 0.275 102 L C 0.140 177.177 176.870 0.278 0.000 0.998 102 L CA -0.471 54.517 54.840 0.246 0.000 0.820 102 L CB 2.374 44.558 42.059 0.207 0.000 1.270 102 L HN 0.822 nan 8.230 nan 0.000 0.415 103 T N -0.438 114.335 114.554 0.365 0.000 2.908 103 T HA 0.812 5.243 4.350 0.135 0.000 0.290 103 T C -0.681 174.333 174.700 0.524 0.000 1.034 103 T CA -0.620 61.672 62.100 0.320 0.000 1.010 103 T CB 2.000 70.990 68.868 0.203 0.000 1.068 103 T HN 0.405 nan 8.240 nan 0.000 0.481 104 F N -1.006 119.120 119.950 0.293 0.000 2.629 104 F HA 0.893 5.518 4.527 0.163 0.000 0.316 104 F C -0.722 175.248 175.800 0.285 0.000 1.081 104 F CA -0.918 57.271 58.000 0.315 0.000 0.954 104 F CB 1.814 40.995 39.000 0.302 0.000 1.337 104 F HN 0.855 nan 8.300 nan 0.000 0.474 105 T N -0.474 114.308 114.554 0.379 0.000 2.932 105 T HA 0.359 4.790 4.350 0.135 0.000 0.318 105 T C 0.319 175.207 174.700 0.313 0.000 1.265 105 T CA 0.012 62.256 62.100 0.239 0.000 1.036 105 T CB 1.407 70.441 68.868 0.276 0.000 1.209 105 T HN 1.144 nan 8.240 nan 0.000 0.484 106 S N 1.872 117.722 115.700 0.250 0.000 2.561 106 S HA 0.137 4.688 4.470 0.135 0.000 0.225 106 S C 0.309 175.000 174.600 0.153 0.000 0.977 106 S CA 0.308 58.636 58.200 0.214 0.000 0.926 106 S CB -0.075 63.234 63.200 0.181 0.000 0.769 106 S HN 0.686 nan 8.310 nan 0.000 0.533 107 D N 0.554 121.040 120.400 0.143 0.000 2.386 107 D HA 0.329 5.051 4.640 0.135 0.000 0.247 107 D C 0.119 176.462 176.300 0.072 0.000 1.336 107 D CA -0.383 53.677 54.000 0.100 0.000 0.976 107 D CB 1.024 41.885 40.800 0.101 0.000 1.257 107 D HN 0.040 nan 8.370 nan 0.000 0.570 108 R N 1.994 122.519 120.500 0.041 0.000 2.317 108 R HA 0.221 4.642 4.340 0.135 0.000 0.208 108 R C 0.601 176.862 176.300 -0.065 0.000 0.914 108 R CA -0.264 55.827 56.100 -0.017 0.000 1.060 108 R CB 0.595 30.896 30.300 0.002 0.000 1.015 108 R HN 0.144 nan 8.270 nan 0.000 0.498 109 R N 1.535 122.008 120.500 -0.045 0.000 2.679 109 R HA 0.008 4.430 4.340 0.135 0.000 0.268 109 R C 0.317 176.562 176.300 -0.093 0.000 1.044 109 R CA -0.191 55.871 56.100 -0.063 0.000 1.105 109 R CB 0.249 30.516 30.300 -0.055 0.000 0.989 109 R HN 0.057 nan 8.270 nan 0.000 0.447 113 E N 1.842 122.027 120.200 -0.026 0.000 2.072 113 E HA -0.119 4.312 4.350 0.135 0.000 0.191 113 E C 1.272 177.806 176.600 -0.110 0.000 0.985 113 E CA 1.151 57.519 56.400 -0.053 0.000 0.801 113 E CB 0.113 29.779 29.700 -0.057 0.000 0.750 113 E HN 0.197 nan 8.360 nan 0.000 0.452 114 K N 0.167 120.449 120.400 -0.197 0.000 2.026 114 K HA -0.150 4.252 4.320 0.135 0.000 0.208 114 K C 1.883 178.073 176.600 -0.683 0.000 1.048 114 K CA 1.381 57.344 56.287 -0.540 0.000 0.929 114 K CB -0.183 31.858 32.500 -0.765 0.000 0.713 114 K HN 0.166 nan 8.250 nan 0.000 0.439 115 Y N -0.200 119.912 120.300 -0.314 0.000 2.519 115 Y HA 0.039 4.671 4.550 0.136 0.000 0.287 115 Y C 1.576 177.441 175.900 -0.059 0.000 1.128 115 Y CA 0.779 58.800 58.100 -0.133 0.000 1.282 115 Y CB 0.355 38.782 38.460 -0.055 0.000 1.027 115 Y HN 0.320 nan 8.280 nan 0.000 0.551 116 G N 0.053 108.879 108.800 0.043 0.000 2.148 116 G HA2 -0.256 3.786 3.960 0.135 0.000 0.254 116 G HA3 -0.256 3.786 3.960 0.135 0.000 0.254 116 G C 0.235 175.158 174.900 0.039 0.000 0.981 116 G CA 0.512 45.628 45.100 0.026 0.000 0.670 116 G HN 0.504 nan 8.290 nan 0.000 0.528 117 S N -2.788 112.946 115.700 0.057 0.000 2.615 117 S HA 0.612 5.163 4.470 0.135 0.000 0.268 117 S C 1.046 175.656 174.600 0.017 0.000 1.146 117 S CA 0.594 58.813 58.200 0.033 0.000 0.818 117 S CB 0.687 63.911 63.200 0.040 0.000 1.111 117 S HN 1.454 nan 8.310 nan 0.000 0.465 118 G N 0.195 108.989 108.800 -0.010 0.000 2.920 118 G HA2 0.376 4.417 3.960 0.135 0.000 0.208 118 G HA3 0.376 4.417 3.960 0.135 0.000 0.208 118 G C 0.371 175.241 174.900 -0.050 0.000 1.159 118 G CA 0.878 45.959 45.100 -0.033 0.000 0.784 118 G HN 1.391 nan 8.290 nan 0.000 0.535 119 V N -1.870 118.019 119.914 -0.041 0.000 3.078 119 V HA 0.656 4.858 4.120 0.135 0.000 0.311 119 V C -0.703 175.358 176.094 -0.056 0.000 1.138 119 V CA -1.204 61.057 62.300 -0.064 0.000 1.007 119 V CB 2.030 33.832 31.823 -0.036 0.000 1.045 119 V HN 0.117 nan 8.190 nan 0.000 0.432 120 D N 1.872 122.211 120.400 -0.101 0.000 2.440 120 D HA 0.195 4.916 4.640 0.135 0.000 0.269 120 D C 1.097 177.422 176.300 0.042 0.000 1.249 120 D CA -0.003 53.988 54.000 -0.015 0.000 1.055 120 D CB 0.555 41.302 40.800 -0.088 0.000 1.104 120 D HN 0.814 nan 8.370 nan 0.000 0.561 121 K N -1.325 119.126 120.400 0.084 0.000 2.360 121 K HA -0.099 4.303 4.320 0.135 0.000 0.201 121 K C 0.047 176.666 176.600 0.032 0.000 1.046 121 K CA 1.163 57.485 56.287 0.060 0.000 0.945 121 K CB -0.148 32.392 32.500 0.068 0.000 0.750 121 K HN 0.240 nan 8.250 nan 0.000 0.464 122 D N 0.795 121.208 120.400 0.022 0.000 2.402 122 D HA 0.007 4.729 4.640 0.135 0.000 0.216 122 D C -0.322 175.977 176.300 -0.001 0.000 1.128 122 D CA -0.070 53.935 54.000 0.010 0.000 0.833 122 D CB 0.184 40.990 40.800 0.009 0.000 0.971 122 D HN 0.229 nan 8.370 nan 0.000 0.503 123 N N 0.481 119.178 118.700 -0.005 0.000 2.782 123 N HA -0.172 4.649 4.740 0.135 0.000 0.251 123 N C -0.862 174.633 175.510 -0.026 0.000 1.101 123 N CA 0.330 53.372 53.050 -0.013 0.000 0.764 123 N CB -1.544 36.938 38.487 -0.007 0.000 1.122 123 N HN 0.258 nan 8.380 nan 0.000 0.561 124 L N 0.850 122.049 121.223 -0.039 0.000 2.326 124 L HA 0.364 4.785 4.340 0.135 0.000 0.278 124 L C 1.093 177.912 176.870 -0.084 0.000 1.092 124 L CA -0.707 54.101 54.840 -0.052 0.000 0.810 124 L CB 0.897 42.926 42.059 -0.051 0.000 1.153 124 L HN 0.037 nan 8.230 nan 0.000 0.439 125 R N 1.655 122.117 120.500 -0.064 0.000 2.570 125 R HA 0.230 4.652 4.340 0.135 0.000 0.277 125 R C -0.783 175.453 176.300 -0.106 0.000 1.039 125 R CA -0.311 55.749 56.100 -0.066 0.000 1.065 125 R CB 0.600 30.883 30.300 -0.028 0.000 0.964 125 R HN 0.319 nan 8.270 nan 0.000 0.428 126 V N 3.700 123.539 119.914 -0.124 0.000 2.394 126 V HA 0.086 4.288 4.120 0.135 0.000 0.282 126 V C 0.345 176.417 176.094 -0.036 0.000 1.031 126 V CA -0.636 61.575 62.300 -0.148 0.000 0.881 126 V CB 1.356 33.054 31.823 -0.209 0.000 0.982 126 V HN 0.729 nan 8.190 nan 0.000 0.451 127 E N 2.870 123.091 120.200 0.035 0.000 2.481 127 E HA 0.213 4.644 4.350 0.135 0.000 0.263 127 E C 0.673 177.320 176.600 0.078 0.000 0.992 127 E CA 0.422 56.912 56.400 0.150 0.000 0.938 127 E CB 0.691 30.555 29.700 0.272 0.000 0.933 127 E HN 0.880 nan 8.360 nan 0.000 0.453 128 G N 2.531 111.295 108.800 -0.060 0.000 4.766 128 G HA2 0.330 4.371 3.960 0.135 0.000 0.331 128 G HA3 0.330 4.371 3.960 0.135 0.000 0.331 128 G C -0.449 174.170 174.900 -0.469 0.000 1.473 128 G CA -0.338 44.626 45.100 -0.227 0.000 1.076 128 G HN 0.414 nan 8.290 nan 0.000 0.544 129 F N 0.221 120.137 119.950 -0.055 0.000 2.724 129 F HA 0.309 4.916 4.527 0.133 0.000 0.310 129 F C 1.671 177.402 175.800 -0.115 0.000 1.107 129 F CA -0.185 57.774 58.000 -0.069 0.000 1.218 129 F CB 1.201 40.168 39.000 -0.055 0.000 1.042 129 F HN 0.416 nan 8.300 nan 0.000 0.540 130 G N 1.691 110.484 108.800 -0.011 0.000 2.249 130 G HA2 -0.292 3.749 3.960 0.135 0.000 0.273 130 G HA3 -0.292 3.749 3.960 0.135 0.000 0.273 130 G C -0.266 174.544 174.900 -0.150 0.000 1.036 130 G CA 0.122 45.176 45.100 -0.076 0.000 0.824 130 G HN 0.333 nan 8.290 nan 0.000 0.504 131 L N -0.627 120.506 121.223 -0.150 0.000 2.341 131 L HA 0.528 4.949 4.340 0.135 0.000 0.267 131 L C -1.042 175.641 176.870 -0.311 0.000 1.009 131 L CA -2.441 52.215 54.840 -0.306 0.000 0.819 131 L CB 2.302 44.177 42.059 -0.307 0.000 1.323 131 L HN -0.099 nan 8.230 nan 0.000 0.425 132 P HA 0.025 nan 4.420 nan 0.000 0.241 132 P C -0.533 176.583 177.300 -0.307 0.000 1.191 132 P CA 0.845 63.659 63.100 -0.476 0.000 0.771 132 P CB 0.063 31.401 31.700 -0.604 0.000 0.929 133 F N -3.858 116.121 119.950 0.049 0.000 2.877 133 F HA 0.400 5.001 4.527 0.124 0.000 0.319 133 F C -0.368 175.470 175.800 0.064 0.000 1.174 133 F CA -1.780 56.266 58.000 0.077 0.000 0.903 133 F CB -0.040 39.006 39.000 0.077 0.000 1.357 133 F HN -0.407 nan 8.300 nan 0.000 0.472 134 N N 2.220 121.154 118.700 0.389 0.000 2.217 134 N HA -0.031 4.790 4.740 0.135 0.000 0.268 134 N C -0.265 175.383 175.510 0.230 0.000 1.290 134 N CA 0.075 53.259 53.050 0.224 0.000 0.831 134 N CB 0.454 39.028 38.487 0.145 0.000 1.057 134 N HN 0.741 nan 8.380 nan 0.000 0.481 138 Y N 2.664 123.062 120.300 0.163 0.000 2.331 138 Y HA 0.434 5.061 4.550 0.128 0.000 0.338 138 Y C 0.397 176.334 175.900 0.062 0.000 0.992 138 Y CA -0.756 57.438 58.100 0.156 0.000 1.121 138 Y CB 1.059 39.602 38.460 0.138 0.000 1.184 138 Y HN 0.199 nan 8.280 nan 0.000 0.469 139 D N 2.515 122.616 120.400 -0.500 0.000 2.479 139 D HA 0.247 4.968 4.640 0.135 0.000 0.218 139 D C 1.326 177.297 176.300 -0.548 0.000 1.177 139 D CA 0.449 54.209 54.000 -0.399 0.000 0.830 139 D CB 0.335 41.034 40.800 -0.168 0.000 1.014 139 D HN 0.884 nan 8.370 nan 0.000 0.503 140 G N -0.280 107.829 108.800 -1.152 0.000 2.259 140 G HA2 -0.234 3.807 3.960 0.135 0.000 0.217 140 G HA3 -0.234 3.807 3.960 0.135 0.000 0.217 140 G C 0.142 174.828 174.900 -0.356 0.000 1.001 140 G CA 0.003 44.709 45.100 -0.655 0.000 0.627 140 G HN 0.339 nan 8.290 nan 0.000 0.501 141 V N 2.175 121.891 119.914 -0.329 0.000 2.715 141 V HA 0.361 4.562 4.120 0.135 0.000 0.299 141 V C 1.109 177.080 176.094 -0.206 0.000 1.054 141 V CA 0.009 62.182 62.300 -0.212 0.000 1.077 141 V CB 1.615 33.328 31.823 -0.183 0.000 0.972 141 V HN 0.498 nan 8.190 nan 0.000 0.484 142 E N 2.892 122.907 120.200 -0.309 0.000 2.502 142 E HA 0.019 4.450 4.350 0.135 0.000 0.261 142 E C -0.782 175.440 176.600 -0.630 0.000 0.974 142 E CA -0.331 55.815 56.400 -0.423 0.000 0.936 142 E CB 0.794 30.138 29.700 -0.594 0.000 0.926 142 E HN 0.487 nan 8.360 nan 0.000 0.459 143 V N 6.300 126.043 119.914 -0.285 0.000 2.427 143 V HA 0.111 4.312 4.120 0.135 0.000 0.268 143 V C -0.056 175.914 176.094 -0.206 0.000 1.046 143 V CA -0.042 62.184 62.300 -0.123 0.000 0.970 143 V CB -0.321 31.529 31.823 0.045 0.000 1.001 143 V HN 0.463 nan 8.190 nan 0.000 0.476 144 F N 2.461 122.526 119.950 0.192 0.000 2.375 144 F HA 0.326 4.888 4.527 0.058 0.000 0.313 144 F C 1.347 177.296 175.800 0.248 0.000 1.176 144 F CA -0.547 57.564 58.000 0.184 0.000 1.142 144 F CB 0.454 39.549 39.000 0.158 0.000 1.275 144 F HN 0.396 nan 8.300 nan 0.000 0.544 145 D N -0.690 119.945 120.400 0.391 0.000 2.333 145 D HA 0.069 4.790 4.640 0.135 0.000 0.208 145 D C 0.072 176.554 176.300 0.303 0.000 0.984 145 D CA 0.720 54.898 54.000 0.297 0.000 0.873 145 D CB 0.205 41.124 40.800 0.198 0.000 0.935 145 D HN 0.399 nan 8.370 nan 0.000 0.521 146 S N -1.834 113.972 115.700 0.177 0.000 2.587 146 S HA 0.216 4.767 4.470 0.135 0.000 0.269 146 S C 0.266 174.412 174.600 -0.756 0.000 1.154 146 S CA -0.888 57.177 58.200 -0.225 0.000 0.824 146 S CB 0.350 63.515 63.200 -0.058 0.000 1.118 146 S HN -0.086 nan 8.310 nan 0.000 0.462 147 F N 1.487 120.643 119.950 -1.323 0.000 2.095 147 F HA -0.025 4.576 4.527 0.123 0.000 0.298 147 F C 2.405 177.989 175.800 -0.360 0.000 1.104 147 F CA 2.364 59.809 58.000 -0.925 0.000 1.232 147 F CB -0.152 38.486 39.000 -0.604 0.000 0.987 147 F HN 0.955 nan 8.300 nan 0.000 0.475 148 E N -0.464 119.715 120.200 -0.034 0.000 2.110 148 E HA -0.183 4.248 4.350 0.135 0.000 0.193 148 E C 2.181 178.757 176.600 -0.040 0.000 0.988 148 E CA 1.477 57.912 56.400 0.060 0.000 0.804 148 E CB -0.178 29.576 29.700 0.091 0.000 0.745 148 E HN 0.402 nan 8.360 nan 0.000 0.458 149 S N 0.238 115.879 115.700 -0.099 0.000 2.383 149 S HA -0.110 4.441 4.470 0.135 0.000 0.227 149 S C 2.002 176.317 174.600 -0.474 0.000 1.026 149 S CA 0.846 58.979 58.200 -0.112 0.000 0.981 149 S CB -0.176 63.073 63.200 0.081 0.000 0.818 149 S HN 0.485 nan 8.310 nan 0.000 0.472 150 A N 0.986 123.408 122.820 -0.663 0.000 1.902 150 A HA -0.068 4.334 4.320 0.135 0.000 0.217 150 A C 1.876 179.179 177.584 -0.468 0.000 1.181 150 A CA 1.297 52.730 52.037 -1.006 0.000 0.623 150 A CB -0.799 17.902 19.000 -0.499 0.000 0.818 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 F N 0.842 120.476 119.950 -0.526 0.000 2.171 151 F HA -0.085 4.512 4.527 0.116 0.000 0.300 151 F C 2.035 177.790 175.800 -0.074 0.000 1.090 151 F CA 1.707 59.519 58.000 -0.314 0.000 1.293 151 F CB -0.259 38.538 39.000 -0.338 0.000 1.013 151 F HN 0.151 nan 8.300 nan 0.000 0.486 152 K N -1.145 119.140 120.400 -0.192 0.000 2.057 152 K HA -0.258 4.143 4.320 0.135 0.000 0.207 152 K C 2.082 178.603 176.600 -0.133 0.000 1.049 152 K CA 1.882 58.050 56.287 -0.197 0.000 0.931 152 K CB -0.737 31.711 32.500 -0.087 0.000 0.714 152 K HN 0.393 nan 8.250 nan 0.000 0.440 153 Y N 0.614 120.775 120.300 -0.231 0.000 2.181 153 Y HA -0.288 4.339 4.550 0.129 0.000 0.288 153 Y C 2.083 177.953 175.900 -0.049 0.000 1.146 153 Y CA 1.480 59.513 58.100 -0.112 0.000 1.164 153 Y CB -0.291 38.095 38.460 -0.123 0.000 0.982 153 Y HN 0.034 nan 8.280 nan 0.000 0.515 154 F N 0.381 120.326 119.950 -0.008 0.000 2.095 154 F HA -0.284 4.320 4.527 0.128 0.000 0.298 154 F C 1.854 177.581 175.800 -0.121 0.000 1.104 154 F CA 1.958 59.952 58.000 -0.009 0.000 1.232 154 F CB -0.603 38.400 39.000 0.004 0.000 0.987 154 F HN 0.029 nan 8.300 nan 0.000 0.475 155 L N -0.123 120.967 121.223 -0.222 0.000 2.131 155 L HA -0.177 4.245 4.340 0.135 0.000 0.210 155 L C 2.695 179.395 176.870 -0.283 0.000 1.092 155 L CA 1.073 55.731 54.840 -0.303 0.000 0.759 155 L CB -1.076 40.766 42.059 -0.362 0.000 0.903 155 L HN 0.287 nan 8.230 nan 0.000 0.435 156 A N -0.587 122.064 122.820 -0.282 0.000 2.016 156 A HA -0.069 4.332 4.320 0.135 0.000 0.217 156 A C 1.839 179.235 177.584 -0.313 0.000 1.162 156 A CA 1.112 52.989 52.037 -0.267 0.000 0.662 156 A CB -0.159 18.691 19.000 -0.251 0.000 0.812 156 A HN 0.432 nan 8.150 nan 0.000 0.450 157 N N -2.485 115.979 118.700 -0.393 0.000 2.171 157 N HA 0.190 5.011 4.740 0.135 0.000 0.212 157 N C -0.999 174.347 175.510 -0.274 0.000 1.184 157 N CA 0.110 52.944 53.050 -0.360 0.000 0.888 157 N CB 0.798 38.975 38.487 -0.517 0.000 1.038 157 N HN 0.402 nan 8.380 nan 0.000 0.517 158 F N 3.193 122.830 119.950 -0.522 0.000 2.769 158 F HA 0.368 4.975 4.527 0.133 0.000 0.358 158 F C -2.392 173.128 175.800 -0.467 0.000 1.285 158 F CA -1.729 55.946 58.000 -0.542 0.000 1.199 158 F CB 1.503 39.962 39.000 -0.901 0.000 1.558 158 F HN -0.155 nan 8.300 nan 0.000 0.583 159 P HA 0.272 nan 4.420 nan 0.000 0.276 159 P C -0.314 176.989 177.300 0.004 0.000 1.252 159 P CA -0.161 62.879 63.100 -0.100 0.000 0.802 159 P CB 1.546 33.170 31.700 -0.127 0.000 1.035 160 S N 0.000 115.721 115.700 0.035 0.000 2.498 160 S HA 0.000 4.551 4.470 0.135 0.000 0.327 160 S CA 0.000 58.249 58.200 0.082 0.000 1.107 160 S CB 0.000 63.244 63.200 0.074 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517