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 2pma_1_A DATA FIRST_RESID 23 DATA SEQUENCE SNAIYGYVEK ATLIDQNLTL SAKLDTGAKS ASLHAVNITE IEKKGIPYLR DATA SEQUENCE FTVPTKTGDY SFEGEYVGKV KIXXXXXXXX XXXXXXXPIK RPVVLLNIKL DATA SEQUENCE GDKVRTIKVN LTNRKRFLYP LLLGRDAIID FNGAVDPALT FTTK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.602 174.600 0.003 0.000 1.055 23 S CA 0.000 58.213 58.200 0.021 0.000 1.107 23 S CB 0.000 63.212 63.200 0.020 0.000 0.593 24 N N 0.089 118.790 118.700 0.002 0.000 2.160 24 N HA 0.521 5.225 4.740 -0.059 0.000 0.226 24 N C -0.256 175.211 175.510 -0.071 0.000 1.256 24 N CA 0.262 53.301 53.050 -0.019 0.000 0.890 24 N CB 1.256 39.747 38.487 0.006 0.000 1.116 24 N HN 1.163 nan 8.380 nan 0.000 0.517 25 A N 0.240 122.979 122.820 -0.135 0.000 2.549 25 A HA 0.691 4.976 4.320 -0.059 0.000 0.297 25 A C -1.479 175.842 177.584 -0.438 0.000 1.061 25 A CA -0.689 51.141 52.037 -0.344 0.000 0.690 25 A CB 1.106 19.776 19.000 -0.551 0.000 1.287 25 A HN 0.155 nan 8.150 nan 0.000 0.402 26 I N 2.186 122.491 120.570 -0.442 0.000 2.339 26 I HA 0.418 4.552 4.170 -0.059 0.000 0.290 26 I C -1.091 174.758 176.117 -0.446 0.000 0.994 26 I CA -0.386 60.718 61.300 -0.326 0.000 1.191 26 I CB 1.106 39.017 38.000 -0.148 0.000 1.343 26 I HN 0.652 nan 8.210 nan 0.000 0.458 27 Y N 3.768 124.047 120.300 -0.035 0.000 2.534 27 Y HA 0.648 5.162 4.550 -0.059 0.000 0.329 27 Y C 0.952 176.813 175.900 -0.066 0.000 1.154 27 Y CA -0.652 57.409 58.100 -0.066 0.000 1.192 27 Y CB 1.201 39.604 38.460 -0.095 0.000 1.275 27 Y HN 0.534 nan 8.280 nan 0.000 0.491 28 G N -0.324 108.519 108.800 0.072 0.000 2.588 28 G HA2 0.124 4.048 3.960 -0.059 0.000 0.281 28 G HA3 0.124 4.048 3.960 -0.059 0.000 0.281 28 G C -0.013 174.859 174.900 -0.046 0.000 1.236 28 G CA -0.367 44.728 45.100 -0.009 0.000 0.969 28 G HN 0.833 nan 8.290 nan 0.000 0.504 29 Y N -1.591 118.612 120.300 -0.161 0.000 2.561 29 Y HA 0.443 4.954 4.550 -0.065 0.000 0.291 29 Y C 0.127 175.824 175.900 -0.337 0.000 1.141 29 Y CA -0.430 57.553 58.100 -0.196 0.000 1.303 29 Y CB -0.131 38.239 38.460 -0.150 0.000 1.015 29 Y HN 0.078 nan 8.280 nan 0.000 0.547 30 V N 2.423 121.724 119.914 -1.022 0.000 2.656 30 V HA 0.459 4.543 4.120 -0.059 0.000 0.307 30 V C -0.666 174.855 176.094 -0.955 0.000 1.051 30 V CA -1.031 60.623 62.300 -1.077 0.000 0.893 30 V CB 1.907 32.924 31.823 -1.344 0.000 0.999 30 V HN 0.109 nan 8.190 nan 0.000 0.426 31 E N 2.318 122.146 120.200 -0.620 0.000 2.408 31 E HA 0.507 4.821 4.350 -0.059 0.000 0.275 31 E C -1.320 175.253 176.600 -0.044 0.000 0.935 31 E CA -1.046 55.160 56.400 -0.323 0.000 0.775 31 E CB 2.518 32.055 29.700 -0.270 0.000 1.277 31 E HN 0.365 nan 8.360 nan 0.000 0.455 32 K N 0.681 121.188 120.400 0.177 0.000 2.249 32 K HA 0.668 4.952 4.320 -0.059 0.000 0.280 32 K C -0.460 176.123 176.600 -0.028 0.000 1.033 32 K CA -0.394 55.961 56.287 0.113 0.000 0.946 32 K CB 1.361 33.928 32.500 0.113 0.000 1.005 32 K HN 0.563 nan 8.250 nan 0.000 0.469 33 A N 2.033 124.821 122.820 -0.053 0.000 2.435 33 A HA 0.639 4.924 4.320 -0.059 0.000 0.304 33 A C -0.752 176.804 177.584 -0.046 0.000 1.064 33 A CA -0.604 51.374 52.037 -0.098 0.000 0.727 33 A CB 1.333 20.248 19.000 -0.142 0.000 1.284 33 A HN 0.517 nan 8.150 nan 0.000 0.415 34 T N 2.456 116.993 114.554 -0.028 0.000 2.792 34 T HA 0.470 4.784 4.350 -0.059 0.000 0.280 34 T C -0.317 174.402 174.700 0.031 0.000 0.990 34 T CA -0.221 61.880 62.100 0.002 0.000 0.960 34 T CB 0.604 69.479 68.868 0.012 0.000 0.939 34 T HN 0.448 nan 8.240 nan 0.000 0.439 35 L N 5.188 126.439 121.223 0.047 0.000 2.385 35 L HA 0.317 4.621 4.340 -0.059 0.000 0.285 35 L C 1.925 178.910 176.870 0.192 0.000 1.125 35 L CA -0.375 54.529 54.840 0.105 0.000 0.890 35 L CB -0.088 42.011 42.059 0.068 0.000 1.251 35 L HN 0.769 nan 8.230 nan 0.000 0.445 36 I N -2.222 118.437 120.570 0.148 0.000 2.614 36 I HA -0.138 3.997 4.170 -0.059 0.000 0.258 36 I C 1.221 177.415 176.117 0.129 0.000 1.189 36 I CA 1.034 62.405 61.300 0.118 0.000 1.462 36 I CB -0.151 37.904 38.000 0.091 0.000 1.092 36 I HN 0.451 nan 8.210 nan 0.000 0.442 37 D N 1.161 121.684 120.400 0.205 0.000 2.218 37 D HA -0.117 4.487 4.640 -0.059 0.000 0.204 37 D C 1.818 178.118 176.300 0.000 0.000 0.976 37 D CA 1.111 55.188 54.000 0.128 0.000 0.853 37 D CB -0.051 40.875 40.800 0.210 0.000 0.939 37 D HN 0.512 nan 8.370 nan 0.000 0.481 38 Q N -0.056 119.755 119.800 0.018 0.000 2.139 38 Q HA 0.126 4.430 4.340 -0.059 0.000 0.219 38 Q C -0.373 175.646 176.000 0.032 0.000 0.805 38 Q CA -0.201 55.561 55.803 -0.068 0.000 1.024 38 Q CB 0.547 29.109 28.738 -0.294 0.000 1.163 38 Q HN 0.241 nan 8.270 nan 0.000 0.485 39 N N 1.135 119.864 118.700 0.049 0.000 2.707 39 N HA -0.214 4.491 4.740 -0.059 0.000 0.253 39 N C -0.649 174.851 175.510 -0.017 0.000 0.998 39 N CA 0.399 53.467 53.050 0.031 0.000 0.751 39 N CB -0.878 37.627 38.487 0.030 0.000 0.920 39 N HN 0.180 nan 8.380 nan 0.000 0.539 40 L N 0.932 122.135 121.223 -0.034 0.000 2.276 40 L HA 0.343 4.648 4.340 -0.059 0.000 0.286 40 L C -0.024 176.790 176.870 -0.093 0.000 1.024 40 L CA -0.127 54.599 54.840 -0.190 0.000 0.826 40 L CB 1.425 43.333 42.059 -0.251 0.000 1.211 40 L HN 0.012 nan 8.230 nan 0.000 0.422 41 T N 6.615 121.115 114.554 -0.089 0.000 2.767 41 T HA 0.608 4.922 4.350 -0.059 0.000 0.288 41 T C -0.166 174.514 174.700 -0.033 0.000 0.963 41 T CA -0.201 61.874 62.100 -0.042 0.000 1.019 41 T CB 0.537 69.390 68.868 -0.025 0.000 0.923 41 T HN 0.442 nan 8.240 nan 0.000 0.468 42 L N 1.684 122.902 121.223 -0.009 0.000 2.354 42 L HA 0.504 4.808 4.340 -0.059 0.000 0.264 42 L C 0.339 177.250 176.870 0.067 0.000 1.008 42 L CA -1.111 53.745 54.840 0.026 0.000 0.819 42 L CB 2.147 44.212 42.059 0.010 0.000 1.339 42 L HN 0.498 nan 8.230 nan 0.000 0.420 43 S N 1.316 117.100 115.700 0.140 0.000 2.531 43 S HA 0.529 4.963 4.470 -0.059 0.000 0.279 43 S C -0.049 174.615 174.600 0.106 0.000 1.305 43 S CA -0.511 57.812 58.200 0.204 0.000 1.058 43 S CB 0.930 64.363 63.200 0.389 0.000 0.899 43 S HN 0.602 nan 8.310 nan 0.000 0.493 44 A N 3.629 126.409 122.820 -0.065 0.000 2.355 44 A HA 0.619 4.903 4.320 -0.059 0.000 0.317 44 A C -0.346 177.024 177.584 -0.358 0.000 1.094 44 A CA -0.852 51.095 52.037 -0.151 0.000 0.764 44 A CB 0.925 19.829 19.000 -0.161 0.000 1.230 44 A HN 0.720 nan 8.150 nan 0.000 0.448 45 K N 2.004 122.188 120.400 -0.360 0.000 2.201 45 K HA 0.543 4.827 4.320 -0.059 0.000 0.278 45 K C -1.414 175.054 176.600 -0.220 0.000 1.027 45 K CA -0.491 55.536 56.287 -0.433 0.000 0.909 45 K CB 0.494 32.774 32.500 -0.366 0.000 1.062 45 K HN 0.503 nan 8.250 nan 0.000 0.465 46 L N 4.209 125.320 121.223 -0.187 0.000 2.255 46 L HA 0.234 4.538 4.340 -0.059 0.000 0.289 46 L C -0.553 176.302 176.870 -0.025 0.000 1.046 46 L CA 0.034 54.812 54.840 -0.102 0.000 0.816 46 L CB 1.182 43.176 42.059 -0.108 0.000 1.197 46 L HN 0.581 nan 8.230 nan 0.000 0.427 47 D N 1.136 121.524 120.400 -0.019 0.000 2.446 47 D HA 0.156 4.760 4.640 -0.059 0.000 0.251 47 D C 1.080 177.381 176.300 0.001 0.000 1.137 47 D CA -0.195 53.804 54.000 -0.000 0.000 0.890 47 D CB 1.287 42.087 40.800 -0.001 0.000 1.071 47 D HN 0.596 nan 8.370 nan 0.000 0.528 48 T N -0.265 114.292 114.554 0.005 0.000 3.113 48 T HA 0.060 4.375 4.350 -0.059 0.000 0.263 48 T C 1.735 176.437 174.700 0.002 0.000 1.143 48 T CA 0.590 62.694 62.100 0.007 0.000 1.090 48 T CB 0.112 68.986 68.868 0.009 0.000 0.922 48 T HN 0.286 nan 8.240 nan 0.000 0.521 49 G N 0.738 109.537 108.800 -0.000 0.000 2.650 49 G HA2 0.470 4.395 3.960 -0.059 0.000 0.214 49 G HA3 0.470 4.395 3.960 -0.059 0.000 0.214 49 G C 0.458 175.358 174.900 -0.000 0.000 1.136 49 G CA 0.127 45.227 45.100 -0.001 0.000 0.789 49 G HN 0.841 nan 8.290 nan 0.000 0.536 50 A N -0.365 122.455 122.820 -0.000 0.000 2.342 50 A HA 0.673 4.957 4.320 -0.059 0.000 0.323 50 A C 0.933 178.515 177.584 -0.003 0.000 1.125 50 A CA -0.545 51.491 52.037 -0.002 0.000 0.785 50 A CB 1.716 20.714 19.000 -0.003 0.000 1.221 50 A HN 0.086 nan 8.150 nan 0.000 0.463 51 K N 1.091 121.489 120.400 -0.005 0.000 2.062 51 K HA 0.033 4.317 4.320 -0.059 0.000 0.205 51 K C 0.484 177.078 176.600 -0.009 0.000 1.051 51 K CA 1.205 57.488 56.287 -0.006 0.000 0.941 51 K CB -0.003 32.493 32.500 -0.007 0.000 0.719 51 K HN 0.677 nan 8.250 nan 0.000 0.440 52 S N 0.195 115.887 115.700 -0.013 0.000 2.632 52 S HA 0.490 4.924 4.470 -0.059 0.000 0.271 52 S C -0.476 174.109 174.600 -0.024 0.000 1.260 52 S CA -0.849 57.339 58.200 -0.020 0.000 1.010 52 S CB 1.717 64.903 63.200 -0.024 0.000 0.965 52 S HN 0.374 nan 8.310 nan 0.000 0.534 53 A N 1.569 124.370 122.820 -0.032 0.000 2.295 53 A HA 0.779 5.064 4.320 -0.059 0.000 0.318 53 A C -0.133 177.415 177.584 -0.062 0.000 1.134 53 A CA -0.510 51.502 52.037 -0.041 0.000 0.827 53 A CB 0.686 19.665 19.000 -0.035 0.000 1.136 53 A HN 0.637 nan 8.150 nan 0.000 0.493 54 S N -0.400 115.255 115.700 -0.074 0.000 2.540 54 S HA 0.657 5.091 4.470 -0.059 0.000 0.275 54 S C -1.510 173.017 174.600 -0.122 0.000 1.123 54 S CA -0.384 57.760 58.200 -0.094 0.000 0.907 54 S CB 1.523 64.678 63.200 -0.075 0.000 1.081 54 S HN 0.990 nan 8.310 nan 0.000 0.476 55 L N 2.821 123.954 121.223 -0.149 0.000 2.470 55 L HA 0.446 4.751 4.340 -0.059 0.000 0.268 55 L C -0.604 176.183 176.870 -0.139 0.000 0.964 55 L CA -0.254 54.488 54.840 -0.163 0.000 0.839 55 L CB 1.631 43.574 42.059 -0.193 0.000 1.276 55 L HN 0.896 nan 8.230 nan 0.000 0.403 56 H N 4.552 123.470 119.070 -0.254 0.000 2.848 56 H HA 0.626 5.148 4.556 -0.056 0.000 0.317 56 H C -1.119 174.180 175.328 -0.049 0.000 1.046 56 H CA 0.338 56.280 56.048 -0.177 0.000 1.470 56 H CB 0.970 30.578 29.762 -0.256 0.000 1.483 56 H HN 0.870 nan 8.280 nan 0.000 0.548 57 A N 5.248 127.816 122.820 -0.419 0.000 2.549 57 A HA 0.520 4.804 4.320 -0.059 0.000 0.297 57 A C -0.887 176.544 177.584 -0.254 0.000 1.061 57 A CA -0.302 51.578 52.037 -0.261 0.000 0.690 57 A CB 1.439 20.368 19.000 -0.118 0.000 1.287 57 A HN 0.604 nan 8.150 nan 0.000 0.402 58 V N -0.360 119.486 119.914 -0.113 0.000 3.126 58 V HA 0.835 4.919 4.120 -0.059 0.000 0.314 58 V C 0.256 176.382 176.094 0.054 0.000 1.138 58 V CA -0.422 61.864 62.300 -0.023 0.000 1.034 58 V CB 1.476 33.292 31.823 -0.012 0.000 1.075 58 V HN 1.776 nan 8.190 nan 0.000 0.442 59 N N 0.196 118.925 118.700 0.050 0.000 2.688 59 N HA -0.200 4.504 4.740 -0.059 0.000 0.258 59 N C -0.687 174.867 175.510 0.074 0.000 1.016 59 N CA 0.895 53.977 53.050 0.054 0.000 0.747 59 N CB -1.282 37.233 38.487 0.047 0.000 0.895 59 N HN 0.775 nan 8.380 nan 0.000 0.543 60 I N 0.792 121.400 120.570 0.062 0.000 2.371 60 I HA 0.254 4.388 4.170 -0.059 0.000 0.290 60 I C 0.786 176.927 176.117 0.040 0.000 1.028 60 I CA -0.176 61.164 61.300 0.067 0.000 1.345 60 I CB 1.149 39.149 38.000 -0.000 0.000 1.407 60 I HN 0.378 nan 8.210 nan 0.000 0.501 61 T N 1.474 116.061 114.554 0.055 0.000 2.900 61 T HA 0.442 4.756 4.350 -0.059 0.000 0.295 61 T C -0.734 173.998 174.700 0.052 0.000 1.044 61 T CA -0.959 61.168 62.100 0.045 0.000 0.995 61 T CB 2.090 70.985 68.868 0.046 0.000 1.072 61 T HN 0.580 nan 8.240 nan 0.000 0.473 62 E N 1.948 122.185 120.200 0.061 0.000 2.249 62 E HA 0.608 4.922 4.350 -0.059 0.000 0.280 62 E C -0.471 176.199 176.600 0.117 0.000 1.016 62 E CA -0.967 55.495 56.400 0.104 0.000 0.830 62 E CB 0.692 30.483 29.700 0.152 0.000 1.081 62 E HN 0.731 nan 8.360 nan 0.000 0.395 63 I N -0.223 120.438 120.570 0.152 0.000 3.042 63 I HA 0.638 4.773 4.170 -0.059 0.000 0.310 63 I C -0.952 175.267 176.117 0.170 0.000 1.117 63 I CA -1.136 60.239 61.300 0.126 0.000 1.003 63 I CB 2.241 40.293 38.000 0.086 0.000 1.228 63 I HN 0.310 nan 8.210 nan 0.000 0.443 64 E N 2.157 122.429 120.200 0.121 0.000 2.176 64 E HA 0.463 4.777 4.350 -0.059 0.000 0.267 64 E C -1.490 175.161 176.600 0.085 0.000 0.893 64 E CA -0.633 55.849 56.400 0.138 0.000 0.761 64 E CB 1.976 31.735 29.700 0.099 0.000 1.133 64 E HN 0.436 nan 8.360 nan 0.000 0.409 65 K N 3.371 123.836 120.400 0.108 0.000 2.389 65 K HA 0.311 4.596 4.320 -0.059 0.000 0.261 65 K C -0.655 175.987 176.600 0.070 0.000 1.014 65 K CA -0.619 55.671 56.287 0.005 0.000 0.920 65 K CB 1.081 33.456 32.500 -0.207 0.000 1.149 65 K HN 0.416 nan 8.250 nan 0.000 0.444 66 K N 1.436 121.861 120.400 0.041 0.000 3.096 66 K HA -0.261 4.023 4.320 -0.059 0.000 0.266 66 K C 0.544 177.181 176.600 0.061 0.000 1.043 66 K CA 0.681 56.995 56.287 0.045 0.000 0.758 66 K CB -1.646 30.878 32.500 0.041 0.000 1.260 66 K HN 1.220 nan 8.250 nan 0.000 0.481 67 G N -0.161 108.678 108.800 0.066 0.000 2.184 67 G HA2 -0.309 3.615 3.960 -0.059 0.000 0.264 67 G HA3 -0.309 3.615 3.960 -0.059 0.000 0.264 67 G C 0.208 175.157 174.900 0.082 0.000 0.975 67 G CA 0.484 45.621 45.100 0.062 0.000 0.642 67 G HN 0.434 nan 8.290 nan 0.000 0.536 68 I N 2.804 123.454 120.570 0.133 0.000 2.336 68 I HA 0.320 4.454 4.170 -0.059 0.000 0.292 68 I C -1.903 174.362 176.117 0.248 0.000 0.991 68 I CA -2.471 58.927 61.300 0.164 0.000 1.227 68 I CB 1.795 39.929 38.000 0.224 0.000 1.366 68 I HN -0.111 nan 8.210 nan 0.000 0.466 69 P HA 0.186 nan 4.420 nan 0.000 0.276 69 P C -1.529 175.892 177.300 0.203 0.000 1.230 69 P CA 0.153 63.383 63.100 0.217 0.000 0.776 69 P CB 0.544 32.333 31.700 0.149 0.000 0.888 70 Y N 1.000 121.405 120.300 0.176 0.000 2.570 70 Y HA 0.483 4.997 4.550 -0.060 0.000 0.345 70 Y C 0.328 176.306 175.900 0.129 0.000 1.014 70 Y CA -1.123 57.072 58.100 0.159 0.000 1.063 70 Y CB 2.149 40.674 38.460 0.110 0.000 1.272 70 Y HN 0.088 nan 8.280 nan 0.000 0.477 71 L N 2.867 124.221 121.223 0.217 0.000 2.329 71 L HA 0.579 4.883 4.340 -0.059 0.000 0.279 71 L C -0.341 176.706 176.870 0.295 0.000 1.014 71 L CA -0.854 54.067 54.840 0.135 0.000 0.814 71 L CB 1.859 43.864 42.059 -0.089 0.000 1.257 71 L HN 0.516 nan 8.230 nan 0.000 0.424 72 R N 3.268 123.892 120.500 0.207 0.000 2.368 72 R HA 0.658 4.963 4.340 -0.059 0.000 0.302 72 R C -1.438 174.999 176.300 0.228 0.000 1.002 72 R CA -0.318 55.866 56.100 0.140 0.000 0.929 72 R CB 0.978 31.312 30.300 0.057 0.000 1.073 72 R HN 0.517 nan 8.270 nan 0.000 0.464 73 F N -1.010 118.987 119.950 0.077 0.000 2.686 73 F HA 0.460 4.950 4.527 -0.062 0.000 0.311 73 F C -1.395 174.479 175.800 0.124 0.000 1.128 73 F CA -1.009 57.025 58.000 0.058 0.000 0.946 73 F CB 1.616 40.622 39.000 0.009 0.000 1.336 73 F HN 0.194 nan 8.300 nan 0.000 0.457 74 T N 1.944 116.647 114.554 0.248 0.000 2.824 74 T HA 0.593 4.907 4.350 -0.059 0.000 0.280 74 T C -0.844 174.023 174.700 0.277 0.000 0.995 74 T CA -0.603 61.609 62.100 0.187 0.000 1.009 74 T CB 1.672 70.597 68.868 0.094 0.000 0.955 74 T HN 0.568 nan 8.240 nan 0.000 0.452 75 V N 6.933 127.058 119.914 0.351 0.000 2.364 75 V HA 0.344 4.428 4.120 -0.059 0.000 0.272 75 V C -2.054 174.202 176.094 0.271 0.000 1.036 75 V CA -1.954 60.515 62.300 0.281 0.000 0.880 75 V CB 0.857 32.882 31.823 0.337 0.000 0.991 75 V HN 0.698 nan 8.190 nan 0.000 0.460 76 P HA 0.441 nan 4.420 nan 0.000 0.285 76 P C -0.401 177.054 177.300 0.258 0.000 1.259 76 P CA -0.027 63.197 63.100 0.207 0.000 0.794 76 P CB 1.565 33.370 31.700 0.175 0.000 0.940 77 T N -0.876 113.832 114.554 0.256 0.000 2.778 77 T HA 0.359 4.674 4.350 -0.059 0.000 0.293 77 T C 0.968 175.777 174.700 0.182 0.000 1.144 77 T CA -0.778 61.466 62.100 0.240 0.000 1.010 77 T CB 1.103 70.135 68.868 0.273 0.000 1.325 77 T HN 0.038 nan 8.240 nan 0.000 0.515 78 K N 0.821 121.309 120.400 0.147 0.000 2.280 78 K HA -0.010 4.274 4.320 -0.059 0.000 0.202 78 K C 1.890 178.553 176.600 0.106 0.000 1.047 78 K CA 1.708 58.057 56.287 0.104 0.000 0.942 78 K CB -0.715 31.831 32.500 0.076 0.000 0.739 78 K HN 0.896 nan 8.250 nan 0.000 0.457 79 T N -2.024 112.623 114.554 0.156 0.000 3.244 79 T HA 0.410 4.724 4.350 -0.059 0.000 0.254 79 T C 0.756 175.531 174.700 0.124 0.000 1.024 79 T CA 0.147 62.337 62.100 0.150 0.000 0.920 79 T CB 0.134 69.120 68.868 0.198 0.000 1.042 79 T HN 0.320 nan 8.240 nan 0.000 0.572 80 G N 0.938 109.800 108.800 0.104 0.000 2.549 80 G HA2 -0.030 3.895 3.960 -0.059 0.000 0.404 80 G HA3 -0.030 3.895 3.960 -0.059 0.000 0.404 80 G C -1.744 173.157 174.900 0.001 0.000 1.292 80 G CA -0.714 44.387 45.100 0.001 0.000 0.935 80 G HN 0.383 nan 8.290 nan 0.000 0.512 81 D N -0.090 120.224 120.400 -0.144 0.000 2.181 81 D HA 0.628 5.232 4.640 -0.059 0.000 0.248 81 D C -0.675 175.426 176.300 -0.331 0.000 1.020 81 D CA 0.326 54.285 54.000 -0.068 0.000 0.891 81 D CB 1.176 41.946 40.800 -0.050 0.000 1.187 81 D HN 0.362 nan 8.370 nan 0.000 0.443 82 Y N -0.016 120.300 120.300 0.026 0.000 2.361 82 Y HA 0.280 4.793 4.550 -0.062 0.000 0.337 82 Y C 0.436 176.253 175.900 -0.139 0.000 0.965 82 Y CA -0.817 57.236 58.100 -0.078 0.000 1.091 82 Y CB 2.062 40.523 38.460 0.002 0.000 1.182 82 Y HN 0.127 nan 8.280 nan 0.000 0.450 83 S N 3.772 119.327 115.700 -0.242 0.000 2.508 83 S HA 0.734 5.169 4.470 -0.059 0.000 0.284 83 S C -1.141 173.102 174.600 -0.594 0.000 1.192 83 S CA -0.321 57.716 58.200 -0.271 0.000 1.070 83 S CB 0.136 63.215 63.200 -0.202 0.000 1.004 83 S HN 0.464 nan 8.310 nan 0.000 0.493 84 F N 1.652 121.278 119.950 -0.540 0.000 2.611 84 F HA 0.543 5.033 4.527 -0.061 0.000 0.324 84 F C 0.344 175.803 175.800 -0.569 0.000 1.061 84 F CA -0.835 56.794 58.000 -0.618 0.000 0.954 84 F CB 1.912 40.299 39.000 -1.021 0.000 1.301 84 F HN 0.465 nan 8.300 nan 0.000 0.482 85 E N 0.162 120.342 120.200 -0.034 0.000 2.266 85 E HA 0.680 4.994 4.350 -0.059 0.000 0.268 85 E C -0.788 176.019 176.600 0.345 0.000 0.879 85 E CA -0.990 55.494 56.400 0.140 0.000 0.762 85 E CB 2.577 32.350 29.700 0.122 0.000 1.199 85 E HN 0.782 nan 8.360 nan 0.000 0.422 86 G N 1.620 110.702 108.800 0.471 0.000 2.667 86 G HA2 0.297 4.222 3.960 -0.059 0.000 0.298 86 G HA3 0.297 4.222 3.960 -0.059 0.000 0.298 86 G C -0.922 174.025 174.900 0.079 0.000 1.377 86 G CA -0.690 44.619 45.100 0.349 0.000 0.964 86 G HN 0.407 nan 8.290 nan 0.000 0.493 87 E N 0.590 120.640 120.200 -0.250 0.000 2.465 87 E HA -0.018 4.297 4.350 -0.059 0.000 0.260 87 E C -0.849 175.657 176.600 -0.157 0.000 0.980 87 E CA 0.327 56.369 56.400 -0.597 0.000 0.927 87 E CB 1.163 30.608 29.700 -0.425 0.000 0.934 87 E HN 0.512 nan 8.360 nan 0.000 0.459 88 Y N 3.809 123.952 120.300 -0.262 0.000 2.477 88 Y HA 0.199 4.714 4.550 -0.058 0.000 0.349 88 Y C 0.875 176.709 175.900 -0.111 0.000 0.977 88 Y CA -0.889 57.139 58.100 -0.119 0.000 1.214 88 Y CB 0.488 38.913 38.460 -0.058 0.000 1.124 88 Y HN 0.429 nan 8.280 nan 0.000 0.521 89 V N 2.428 122.423 119.914 0.135 0.000 3.528 89 V HA 0.691 4.775 4.120 -0.059 0.000 0.294 89 V C 0.498 176.555 176.094 -0.062 0.000 1.404 89 V CA 0.690 62.976 62.300 -0.023 0.000 1.065 89 V CB 0.074 31.882 31.823 -0.026 0.000 0.904 89 V HN 0.874 nan 8.190 nan 0.000 0.435 90 G N -0.199 108.579 108.800 -0.036 0.000 2.327 90 G HA2 0.381 4.306 3.960 -0.059 0.000 0.291 90 G HA3 0.381 4.306 3.960 -0.059 0.000 0.291 90 G C -1.824 173.109 174.900 0.056 0.000 1.290 90 G CA -0.883 44.176 45.100 -0.069 0.000 0.857 90 G HN 0.194 nan 8.290 nan 0.000 0.520 91 K N -0.827 119.588 120.400 0.025 0.000 2.435 91 K HA 0.757 5.042 4.320 -0.059 0.000 0.251 91 K C -0.645 175.968 176.600 0.022 0.000 0.954 91 K CA -0.897 55.428 56.287 0.064 0.000 0.820 91 K CB 2.890 35.427 32.500 0.062 0.000 1.292 91 K HN 1.015 nan 8.250 nan 0.000 0.436 92 V N -1.402 118.523 119.914 0.019 0.000 2.876 92 V HA 0.524 4.609 4.120 -0.059 0.000 0.312 92 V C -0.967 175.130 176.094 0.004 0.000 1.085 92 V CA -1.265 61.038 62.300 0.004 0.000 0.945 92 V CB 1.683 33.504 31.823 -0.004 0.000 1.017 92 V HN 0.604 nan 8.190 nan 0.000 0.428 93 K N 3.696 124.097 120.400 0.002 0.000 2.339 93 K HA 0.603 4.887 4.320 -0.059 0.000 0.286 93 K C -0.039 176.561 176.600 -0.000 0.000 1.050 93 K CA -0.098 56.191 56.287 0.002 0.000 0.956 93 K CB 1.168 33.669 32.500 0.002 0.000 0.990 93 K HN 0.824 nan 8.250 nan 0.000 0.475 111 I N 1.166 121.741 120.570 0.009 0.000 2.365 111 I HA 0.256 4.390 4.170 -0.059 0.000 0.291 111 I C 0.780 176.903 176.117 0.011 0.000 1.004 111 I CA -0.446 60.860 61.300 0.011 0.000 1.311 111 I CB 1.599 39.606 38.000 0.012 0.000 1.401 111 I HN 0.034 nan 8.210 nan 0.000 0.491 112 K N 6.549 126.957 120.400 0.014 0.000 2.201 112 K HA 0.439 4.724 4.320 -0.059 0.000 0.278 112 K C -0.287 176.324 176.600 0.019 0.000 1.027 112 K CA -0.739 55.558 56.287 0.017 0.000 0.909 112 K CB 1.355 33.869 32.500 0.024 0.000 1.062 112 K HN 0.343 nan 8.250 nan 0.000 0.465 113 R N 2.343 122.851 120.500 0.014 0.000 2.854 113 R HA 0.477 4.782 4.340 -0.059 0.000 0.271 113 R C -2.643 173.667 176.300 0.017 0.000 0.996 113 R CA -2.475 53.626 56.100 0.001 0.000 0.961 113 R CB 1.179 31.465 30.300 -0.022 0.000 1.182 113 R HN 0.490 nan 8.270 nan 0.000 0.479 114 P HA 0.241 nan 4.420 nan 0.000 0.281 114 P C -0.599 176.688 177.300 -0.021 0.000 1.249 114 P CA -0.394 62.733 63.100 0.045 0.000 0.810 114 P CB 1.031 32.608 31.700 -0.206 0.000 1.008 115 V N 2.975 122.937 119.914 0.081 0.000 2.459 115 V HA 0.440 4.524 4.120 -0.059 0.000 0.295 115 V C 0.653 176.764 176.094 0.028 0.000 1.029 115 V CA -0.642 61.663 62.300 0.008 0.000 0.874 115 V CB 1.618 33.455 31.823 0.024 0.000 0.985 115 V HN 0.515 nan 8.190 nan 0.000 0.438 116 V N 2.944 122.816 119.914 -0.070 0.000 3.074 116 V HA 0.684 4.769 4.120 -0.059 0.000 0.314 116 V C -0.637 175.437 176.094 -0.033 0.000 1.117 116 V CA -1.080 61.194 62.300 -0.044 0.000 1.014 116 V CB 2.199 33.969 31.823 -0.089 0.000 1.057 116 V HN 0.628 nan 8.190 nan 0.000 0.438 117 L N 2.381 123.601 121.223 -0.005 0.000 2.292 117 L HA 0.586 4.891 4.340 -0.059 0.000 0.284 117 L C -0.526 176.373 176.870 0.048 0.000 1.065 117 L CA -0.273 54.568 54.840 0.003 0.000 0.806 117 L CB 1.380 43.436 42.059 -0.005 0.000 1.175 117 L HN 0.535 nan 8.230 nan 0.000 0.431 118 L N 3.332 124.574 121.223 0.031 0.000 2.381 118 L HA 0.466 4.770 4.340 -0.059 0.000 0.268 118 L C -0.667 176.233 176.870 0.050 0.000 0.997 118 L CA -0.807 54.065 54.840 0.053 0.000 0.818 118 L CB 2.391 44.450 42.059 -0.001 0.000 1.310 118 L HN 0.584 nan 8.230 nan 0.000 0.416 119 N N 4.911 123.660 118.700 0.081 0.000 2.414 119 N HA 0.489 5.194 4.740 -0.059 0.000 0.256 119 N C -0.928 174.638 175.510 0.092 0.000 1.029 119 N CA -0.000 53.099 53.050 0.082 0.000 0.948 119 N CB 1.507 40.053 38.487 0.099 0.000 1.102 119 N HN 0.399 nan 8.380 nan 0.000 0.496 120 I N 0.900 121.539 120.570 0.115 0.000 2.533 120 I HA 0.274 4.408 4.170 -0.059 0.000 0.290 120 I C 0.028 176.282 176.117 0.230 0.000 1.056 120 I CA -0.778 60.610 61.300 0.148 0.000 1.057 120 I CB 2.456 40.561 38.000 0.174 0.000 1.240 120 I HN 0.172 nan 8.210 nan 0.000 0.423 121 K N 6.327 126.802 120.400 0.126 0.000 2.206 121 K HA 0.641 4.925 4.320 -0.059 0.000 0.264 121 K C -1.738 174.828 176.600 -0.056 0.000 0.967 121 K CA -0.634 55.715 56.287 0.103 0.000 0.844 121 K CB 1.694 34.237 32.500 0.070 0.000 1.099 121 K HN 0.469 nan 8.250 nan 0.000 0.441 122 L N 5.252 126.365 121.223 -0.183 0.000 2.406 122 L HA 0.466 4.770 4.340 -0.059 0.000 0.270 122 L C 0.221 176.978 176.870 -0.189 0.000 0.982 122 L CA 0.829 55.410 54.840 -0.432 0.000 0.843 122 L CB 1.179 42.522 42.059 -1.195 0.000 1.225 122 L HN 0.987 nan 8.230 nan 0.000 0.412 123 G N 4.114 112.873 108.800 -0.069 0.000 2.583 123 G HA2 -0.324 3.600 3.960 -0.059 0.000 0.292 123 G HA3 -0.324 3.600 3.960 -0.059 0.000 0.292 123 G C 0.384 175.313 174.900 0.049 0.000 1.203 123 G CA 0.487 45.608 45.100 0.034 0.000 0.987 123 G HN 0.629 nan 8.290 nan 0.000 0.554 124 D N 1.864 122.312 120.400 0.080 0.000 2.325 124 D HA 0.177 4.781 4.640 -0.059 0.000 0.225 124 D C 0.814 177.181 176.300 0.112 0.000 1.096 124 D CA 0.589 54.637 54.000 0.081 0.000 0.844 124 D CB 0.255 41.097 40.800 0.069 0.000 0.925 124 D HN 0.370 nan 8.370 nan 0.000 0.513 125 K N 0.561 121.058 120.400 0.162 0.000 2.182 125 K HA 0.511 4.795 4.320 -0.059 0.000 0.262 125 K C -0.636 176.154 176.600 0.317 0.000 0.957 125 K CA -0.645 55.792 56.287 0.250 0.000 0.842 125 K CB 3.038 35.789 32.500 0.419 0.000 1.099 125 K HN -0.262 nan 8.250 nan 0.000 0.438 126 V N 3.860 123.903 119.914 0.215 0.000 2.555 126 V HA 0.521 4.606 4.120 -0.059 0.000 0.302 126 V C -0.235 175.885 176.094 0.045 0.000 1.038 126 V CA -0.902 61.506 62.300 0.181 0.000 0.887 126 V CB 1.559 33.444 31.823 0.103 0.000 0.991 126 V HN 0.695 nan 8.190 nan 0.000 0.434 127 R N 1.702 122.184 120.500 -0.031 0.000 2.774 127 R HA 0.629 4.934 4.340 -0.059 0.000 0.272 127 R C -0.713 175.522 176.300 -0.107 0.000 1.000 127 R CA -0.699 55.261 56.100 -0.233 0.000 0.906 127 R CB 2.227 32.091 30.300 -0.727 0.000 1.227 127 R HN 0.798 nan 8.270 nan 0.000 0.468 128 T N -0.767 113.725 114.554 -0.103 0.000 2.874 128 T HA 0.568 4.882 4.350 -0.059 0.000 0.321 128 T C 0.712 175.372 174.700 -0.066 0.000 1.075 128 T CA -0.749 61.324 62.100 -0.045 0.000 0.966 128 T CB -0.211 68.649 68.868 -0.014 0.000 1.001 128 T HN 0.559 nan 8.240 nan 0.000 0.476 129 I N -0.696 119.844 120.570 -0.049 0.000 2.822 129 I HA 0.654 4.788 4.170 -0.059 0.000 0.312 129 I C -0.386 175.708 176.117 -0.038 0.000 1.011 129 I CA -1.470 59.798 61.300 -0.054 0.000 1.105 129 I CB 1.547 39.526 38.000 -0.035 0.000 1.291 129 I HN 0.267 nan 8.210 nan 0.000 0.474 130 K N 3.308 123.684 120.400 -0.041 0.000 2.258 130 K HA 0.561 4.845 4.320 -0.059 0.000 0.284 130 K C -1.229 175.341 176.600 -0.051 0.000 1.051 130 K CA -0.529 55.733 56.287 -0.041 0.000 0.923 130 K CB 1.675 34.153 32.500 -0.036 0.000 1.046 130 K HN 0.456 nan 8.250 nan 0.000 0.474 131 V N 3.814 123.684 119.914 -0.073 0.000 2.588 131 V HA 0.193 4.278 4.120 -0.059 0.000 0.304 131 V C -0.262 175.752 176.094 -0.132 0.000 1.042 131 V CA -1.253 60.985 62.300 -0.103 0.000 0.877 131 V CB 1.664 33.405 31.823 -0.137 0.000 0.996 131 V HN 0.854 nan 8.190 nan 0.000 0.425 132 N N 4.941 123.571 118.700 -0.116 0.000 2.479 132 N HA 0.475 5.179 4.740 -0.059 0.000 0.285 132 N C -0.978 174.429 175.510 -0.172 0.000 1.075 132 N CA -0.650 52.325 53.050 -0.125 0.000 0.967 132 N CB 2.167 40.610 38.487 -0.073 0.000 1.137 132 N HN 0.541 nan 8.380 nan 0.000 0.472 133 L N 2.031 123.123 121.223 -0.219 0.000 2.261 133 L HA 0.237 4.541 4.340 -0.059 0.000 0.289 133 L C 0.639 177.426 176.870 -0.138 0.000 1.059 133 L CA -0.453 54.225 54.840 -0.269 0.000 0.816 133 L CB 0.724 42.535 42.059 -0.413 0.000 1.191 133 L HN 0.688 nan 8.230 nan 0.000 0.431 134 T N -1.412 113.099 114.554 -0.072 0.000 2.940 134 T HA 0.323 4.637 4.350 -0.059 0.000 0.288 134 T C 0.507 175.297 174.700 0.151 0.000 1.033 134 T CA -0.829 61.279 62.100 0.013 0.000 1.033 134 T CB 1.846 70.713 68.868 -0.002 0.000 1.079 134 T HN 0.495 nan 8.240 nan 0.000 0.496 135 N N -0.670 118.111 118.700 0.134 0.000 2.392 135 N HA 0.088 4.792 4.740 -0.059 0.000 0.177 135 N C 0.550 176.150 175.510 0.149 0.000 1.066 135 N CA -0.318 52.846 53.050 0.190 0.000 0.895 135 N CB 0.244 38.789 38.487 0.097 0.000 0.988 135 N HN 0.359 nan 8.380 nan 0.000 0.457 136 R N 2.040 122.570 120.500 0.050 0.000 2.401 136 R HA 0.070 4.375 4.340 -0.059 0.000 0.299 136 R C 0.603 176.796 176.300 -0.177 0.000 1.064 136 R CA 0.325 56.414 56.100 -0.017 0.000 1.000 136 R CB 0.523 30.848 30.300 0.042 0.000 0.973 136 R HN -0.049 nan 8.270 nan 0.000 0.438 137 K N 2.486 122.776 120.400 -0.183 0.000 2.374 137 K HA 0.166 4.450 4.320 -0.059 0.000 0.196 137 K C -0.248 176.140 176.600 -0.353 0.000 1.023 137 K CA -0.011 56.147 56.287 -0.215 0.000 1.103 137 K CB 0.471 32.887 32.500 -0.140 0.000 0.848 137 K HN 0.293 nan 8.250 nan 0.000 0.528 138 R N 1.273 121.681 120.500 -0.153 0.000 2.207 138 R HA 0.279 4.584 4.340 -0.059 0.000 0.334 138 R C -0.843 175.430 176.300 -0.045 0.000 1.013 138 R CA -0.309 55.655 56.100 -0.226 0.000 0.858 138 R CB 0.106 30.349 30.300 -0.095 0.000 1.094 138 R HN 0.151 nan 8.270 nan 0.000 0.457 139 F N -1.518 118.383 119.950 -0.081 0.000 2.919 139 F HA 0.173 4.685 4.527 -0.025 0.000 0.330 139 F C -0.388 175.343 175.800 -0.115 0.000 1.136 139 F CA -0.970 56.989 58.000 -0.068 0.000 0.901 139 F CB 0.544 39.515 39.000 -0.047 0.000 1.321 139 F HN 0.230 nan 8.300 nan 0.000 0.449 140 L N 0.011 121.290 121.223 0.094 0.000 2.253 140 L HA 0.337 4.642 4.340 -0.059 0.000 0.205 140 L C -0.690 176.005 176.870 -0.292 0.000 1.078 140 L CA 0.363 55.045 54.840 -0.263 0.000 0.805 140 L CB 0.348 42.059 42.059 -0.580 0.000 0.963 140 L HN 0.659 nan 8.230 nan 0.000 0.459 141 Y N -0.225 120.273 120.300 0.329 0.000 2.328 141 Y HA 0.317 4.855 4.550 -0.019 0.000 0.336 141 Y C -1.573 174.313 175.900 -0.023 0.000 0.960 141 Y CA -2.089 56.107 58.100 0.160 0.000 1.134 141 Y CB 0.731 39.221 38.460 0.050 0.000 1.166 141 Y HN -0.067 nan 8.280 nan 0.000 0.464 142 P HA -0.090 nan 4.420 nan 0.000 0.226 142 P C -0.259 176.907 177.300 -0.223 0.000 1.153 142 P CA 0.893 63.812 63.100 -0.302 0.000 0.777 142 P CB 0.829 32.525 31.700 -0.007 0.000 0.794 143 L N -0.145 121.031 121.223 -0.078 0.000 2.385 143 L HA 0.545 4.849 4.340 -0.059 0.000 0.273 143 L C -1.267 175.565 176.870 -0.064 0.000 0.990 143 L CA -1.166 53.623 54.840 -0.085 0.000 0.821 143 L CB 1.897 43.913 42.059 -0.071 0.000 1.279 143 L HN -0.219 nan 8.230 nan 0.000 0.412 144 L N 5.591 126.770 121.223 -0.073 0.000 2.356 144 L HA 0.615 4.919 4.340 -0.059 0.000 0.277 144 L C -1.553 175.279 176.870 -0.062 0.000 0.996 144 L CA -0.534 54.270 54.840 -0.059 0.000 0.822 144 L CB 1.475 43.512 42.059 -0.035 0.000 1.256 144 L HN 0.628 nan 8.230 nan 0.000 0.413 145 L N 5.510 126.691 121.223 -0.070 0.000 2.287 145 L HA 0.587 4.891 4.340 -0.059 0.000 0.287 145 L C 0.693 177.545 176.870 -0.030 0.000 1.022 145 L CA -0.406 54.406 54.840 -0.047 0.000 0.814 145 L CB 1.386 43.402 42.059 -0.071 0.000 1.217 145 L HN 0.731 nan 8.230 nan 0.000 0.420 146 G N 2.072 110.864 108.800 -0.013 0.000 2.606 146 G HA2 0.315 4.239 3.960 -0.059 0.000 0.262 146 G HA3 0.315 4.239 3.960 -0.059 0.000 0.262 146 G C 0.718 175.623 174.900 0.007 0.000 1.394 146 G CA -0.488 44.609 45.100 -0.006 0.000 1.044 146 G HN 0.632 nan 8.290 nan 0.000 0.553 147 R N -0.630 119.875 120.500 0.008 0.000 2.081 147 R HA -0.071 4.233 4.340 -0.059 0.000 0.235 147 R C 1.964 178.275 176.300 0.018 0.000 1.131 147 R CA 1.544 57.654 56.100 0.016 0.000 0.960 147 R CB -0.229 30.077 30.300 0.010 0.000 0.856 147 R HN 0.436 nan 8.270 nan 0.000 0.436 148 D N 0.725 121.129 120.400 0.006 0.000 2.104 148 D HA -0.145 4.459 4.640 -0.059 0.000 0.194 148 D C 1.837 178.139 176.300 0.003 0.000 0.994 148 D CA 1.663 55.662 54.000 -0.002 0.000 0.830 148 D CB -0.274 40.518 40.800 -0.014 0.000 0.959 148 D HN 0.247 nan 8.370 nan 0.000 0.452 149 A N 0.548 123.382 122.820 0.023 0.000 1.873 149 A HA -0.113 4.172 4.320 -0.059 0.000 0.215 149 A C 2.400 180.082 177.584 0.164 0.000 1.186 149 A CA 0.885 52.965 52.037 0.071 0.000 0.616 149 A CB -0.721 18.339 19.000 0.101 0.000 0.823 149 A HN 0.193 nan 8.150 nan 0.000 0.442 150 I N -0.300 120.344 120.570 0.123 0.000 2.226 150 I HA -0.268 3.866 4.170 -0.059 0.000 0.245 150 I C 2.252 178.465 176.117 0.160 0.000 1.100 150 I CA 1.315 62.705 61.300 0.149 0.000 1.374 150 I CB -0.318 37.735 38.000 0.088 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 I N 0.507 121.129 120.570 0.086 0.000 2.226 151 I HA -0.288 3.846 4.170 -0.059 0.000 0.245 151 I C 2.045 178.179 176.117 0.027 0.000 1.100 151 I CA 1.269 62.603 61.300 0.057 0.000 1.374 151 I CB -0.507 37.508 38.000 0.025 0.000 1.057 151 I HN 0.217 nan 8.210 nan 0.000 0.413 152 D N 0.821 121.201 120.400 -0.034 0.000 2.158 152 D HA -0.193 4.412 4.640 -0.059 0.000 0.197 152 D C 1.781 177.937 176.300 -0.240 0.000 0.995 152 D CA 1.636 55.531 54.000 -0.175 0.000 0.846 152 D CB -0.276 40.336 40.800 -0.314 0.000 0.941 152 D HN 0.298 nan 8.370 nan 0.000 0.456 153 F N 0.158 120.117 119.950 0.015 0.000 2.773 153 F HA 0.080 4.572 4.527 -0.058 0.000 0.304 153 F C 0.864 176.742 175.800 0.129 0.000 1.129 153 F CA -0.161 57.870 58.000 0.053 0.000 1.378 153 F CB -0.455 38.535 39.000 -0.016 0.000 1.095 153 F HN -0.186 nan 8.300 nan 0.000 0.565 154 N N 0.747 119.574 118.700 0.212 0.000 2.727 154 N HA -0.158 4.546 4.740 -0.059 0.000 0.249 154 N C -0.064 175.566 175.510 0.199 0.000 1.048 154 N CA 0.792 53.937 53.050 0.159 0.000 0.714 154 N CB -0.981 37.570 38.487 0.108 0.000 0.959 154 N HN 0.411 nan 8.380 nan 0.000 0.544 155 G N -1.355 107.617 108.800 0.285 0.000 2.441 155 G HA2 0.837 4.761 3.960 -0.059 0.000 0.334 155 G HA3 0.837 4.761 3.960 -0.059 0.000 0.334 155 G C -0.614 174.391 174.900 0.175 0.000 1.161 155 G CA 0.027 45.317 45.100 0.316 0.000 0.935 155 G HN 0.517 nan 8.290 nan 0.000 0.488 156 A N -0.215 122.663 122.820 0.098 0.000 2.354 156 A HA 0.788 5.073 4.320 -0.059 0.000 0.321 156 A C -0.856 176.783 177.584 0.091 0.000 1.125 156 A CA -0.571 51.508 52.037 0.069 0.000 0.799 156 A CB 1.941 20.950 19.000 0.015 0.000 1.293 156 A HN 0.973 nan 8.150 nan 0.000 0.452 157 V N 1.967 121.925 119.914 0.074 0.000 2.409 157 V HA 0.332 4.416 4.120 -0.059 0.000 0.291 157 V C -0.944 175.178 176.094 0.046 0.000 1.020 157 V CA -0.520 61.828 62.300 0.081 0.000 0.848 157 V CB 1.569 33.438 31.823 0.077 0.000 0.990 157 V HN 0.900 nan 8.190 nan 0.000 0.430 158 D N 7.544 127.970 120.400 0.044 0.000 2.412 158 D HA 0.349 4.953 4.640 -0.059 0.000 0.224 158 D C -1.534 174.799 176.300 0.055 0.000 1.093 158 D CA -2.131 51.886 54.000 0.029 0.000 0.850 158 D CB 2.330 43.139 40.800 0.014 0.000 1.046 158 D HN 0.253 nan 8.370 nan 0.000 0.507 159 P HA 0.023 nan 4.420 nan 0.000 0.237 159 P C 0.846 178.173 177.300 0.045 0.000 1.178 159 P CA 0.191 63.309 63.100 0.030 0.000 0.766 159 P CB 0.287 31.916 31.700 -0.118 0.000 0.876 160 A N -0.351 122.492 122.820 0.039 0.000 2.119 160 A HA 0.067 4.352 4.320 -0.059 0.000 0.217 160 A C 1.257 178.892 177.584 0.086 0.000 1.153 160 A CA 0.619 52.685 52.037 0.048 0.000 0.692 160 A CB -0.668 18.346 19.000 0.024 0.000 0.799 160 A HN 0.192 nan 8.150 nan 0.000 0.458 161 L N -0.168 121.112 121.223 0.095 0.000 2.330 161 L HA 0.565 4.869 4.340 -0.059 0.000 0.271 161 L C 0.020 176.896 176.870 0.012 0.000 1.013 161 L CA -0.590 54.285 54.840 0.059 0.000 0.816 161 L CB 2.182 44.260 42.059 0.030 0.000 1.287 161 L HN 0.220 nan 8.230 nan 0.000 0.435 162 T N -2.831 111.688 114.554 -0.059 0.000 2.903 162 T HA 0.586 4.900 4.350 -0.059 0.000 0.299 162 T C -0.228 174.383 174.700 -0.149 0.000 1.093 162 T CA -0.618 61.287 62.100 -0.326 0.000 1.002 162 T CB 1.225 69.826 68.868 -0.444 0.000 1.127 162 T HN 0.466 nan 8.240 nan 0.000 0.488 163 F N 0.262 120.167 119.950 -0.076 0.000 3.039 163 F HA -0.258 4.228 4.527 -0.069 0.000 0.287 163 F C 1.833 177.625 175.800 -0.013 0.000 0.956 163 F CA 0.523 58.495 58.000 -0.048 0.000 0.971 163 F CB -2.380 36.595 39.000 -0.042 0.000 0.943 163 F HN 0.954 nan 8.300 nan 0.000 0.766 164 T N -4.570 110.044 114.554 0.100 0.000 2.995 164 T HA -0.161 4.153 4.350 -0.059 0.000 0.269 164 T C 1.826 176.581 174.700 0.093 0.000 1.091 164 T CA 1.385 63.535 62.100 0.083 0.000 1.128 164 T CB -0.327 68.572 68.868 0.051 0.000 0.891 164 T HN 0.562 nan 8.240 nan 0.000 0.492 165 T N -1.079 113.547 114.554 0.121 0.000 3.072 165 T HA 0.241 4.556 4.350 -0.059 0.000 0.266 165 T C 0.462 175.207 174.700 0.076 0.000 1.127 165 T CA -0.002 62.158 62.100 0.100 0.000 1.107 165 T CB -0.455 68.464 68.868 0.085 0.000 0.910 165 T HN 0.657 nan 8.240 nan 0.000 0.513 166 K N 0.000 120.455 120.400 0.092 0.000 2.780 166 K HA 0.000 4.284 4.320 -0.059 0.000 0.191 166 K CA 0.000 56.325 56.287 0.063 0.000 0.838 166 K CB 0.000 32.523 32.500 0.039 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543