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 1eu3_1_B DATA FIRST_RESID 2 DATA SEQUENCE EVDNNSLLRN IYSTIVYEYS DIVIDFKTSH NLVTKKLDVR DARDFFINSE DATA SEQUENCE MDEYAANDFK TGDKIAVFSV PFDWNYLSKG KVTAYTYGGI TPYQKTSIPK DATA SEQUENCE NIPVNLWING KQISVPYNEI STNKTTVTAQ EIDLKVRKFL IAQHQLYSSG DATA SEQUENCE SSYKSGRLVF HTNDNSDKYS FDLFYVGYRD KESIFKVYKD NKSFNIDKIG DATA SEQUENCE HLDIEIDS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.701 29.700 0.001 0.000 0.812 3 V N -1.860 118.057 119.914 0.005 0.000 3.477 3 V HA 0.385 4.503 4.120 -0.004 0.000 0.297 3 V C -0.187 175.916 176.094 0.015 0.000 1.433 3 V CA 0.192 62.497 62.300 0.009 0.000 1.052 3 V CB 0.639 32.467 31.823 0.009 0.000 0.895 3 V HN 0.094 nan 8.190 nan 0.000 0.438 4 D N 0.164 120.574 120.400 0.016 0.000 2.686 4 D HA 0.387 5.025 4.640 -0.004 0.000 0.249 4 D C 0.700 177.018 176.300 0.031 0.000 1.260 4 D CA -0.387 53.630 54.000 0.029 0.000 0.910 4 D CB 1.503 42.322 40.800 0.032 0.000 1.323 4 D HN -0.108 nan 8.370 nan 0.000 0.561 5 N N 2.510 121.241 118.700 0.051 0.000 2.166 5 N HA -0.132 4.606 4.740 -0.004 0.000 0.186 5 N C 1.119 176.663 175.510 0.057 0.000 1.019 5 N CA 0.687 53.772 53.050 0.057 0.000 0.856 5 N CB -0.021 38.540 38.487 0.123 0.000 0.993 5 N HN 0.462 nan 8.380 nan 0.000 0.426 6 N N 0.649 119.422 118.700 0.122 0.000 2.084 6 N HA -0.042 4.696 4.740 -0.004 0.000 0.190 6 N C 1.712 177.267 175.510 0.075 0.000 1.030 6 N CA 0.885 54.031 53.050 0.159 0.000 0.849 6 N CB -0.468 38.135 38.487 0.194 0.000 1.012 6 N HN 0.107 nan 8.380 nan 0.000 0.423 7 S N 1.322 117.055 115.700 0.054 0.000 2.368 7 S HA -0.096 4.372 4.470 -0.004 0.000 0.225 7 S C 1.951 176.551 174.600 0.000 0.000 1.030 7 S CA 0.567 58.789 58.200 0.036 0.000 0.999 7 S CB -0.335 62.883 63.200 0.030 0.000 0.844 7 S HN 0.239 nan 8.310 nan 0.000 0.459 8 L N 1.882 123.088 121.223 -0.028 0.000 1.970 8 L HA -0.034 4.304 4.340 -0.004 0.000 0.212 8 L C 1.991 178.790 176.870 -0.118 0.000 1.071 8 L CA 1.766 56.568 54.840 -0.065 0.000 0.751 8 L CB -0.663 41.351 42.059 -0.074 0.000 0.889 8 L HN 0.270 nan 8.230 nan 0.000 0.432 9 L N -0.780 120.301 121.223 -0.236 0.000 2.141 9 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 9 L C 2.803 179.509 176.870 -0.273 0.000 1.094 9 L CA 1.335 55.903 54.840 -0.454 0.000 0.763 9 L CB -0.529 40.800 42.059 -1.217 0.000 0.908 9 L HN 0.337 nan 8.230 nan 0.000 0.437 10 R N 0.304 120.750 120.500 -0.089 0.000 2.081 10 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 10 R C 2.144 178.527 176.300 0.138 0.000 1.131 10 R CA 1.623 57.825 56.100 0.170 0.000 0.960 10 R CB -0.038 30.367 30.300 0.176 0.000 0.856 10 R HN 0.415 nan 8.270 nan 0.000 0.436 11 N N 0.689 119.427 118.700 0.065 0.000 2.106 11 N HA -0.142 4.596 4.740 -0.004 0.000 0.188 11 N C 1.847 177.393 175.510 0.061 0.000 1.029 11 N CA 1.175 54.261 53.050 0.059 0.000 0.848 11 N CB -0.212 38.292 38.487 0.028 0.000 1.007 11 N HN 0.197 nan 8.380 nan 0.000 0.423 12 I N 0.461 121.032 120.570 0.002 0.000 2.163 12 I HA -0.258 3.910 4.170 -0.004 0.000 0.243 12 I C 1.377 177.494 176.117 -0.001 0.000 1.085 12 I CA 1.336 62.592 61.300 -0.073 0.000 1.347 12 I CB -1.008 36.843 38.000 -0.248 0.000 1.044 12 I HN 0.119 nan 8.210 nan 0.000 0.408 13 Y N 0.885 121.294 120.300 0.181 0.000 2.477 13 Y HA -0.027 4.520 4.550 -0.004 0.000 0.303 13 Y C 2.358 178.384 175.900 0.210 0.000 1.202 13 Y CA 0.435 58.696 58.100 0.268 0.000 1.282 13 Y CB -0.134 38.506 38.460 0.300 0.000 1.071 13 Y HN 0.217 nan 8.280 nan 0.000 0.510 14 S N -2.653 113.187 115.700 0.233 0.000 2.556 14 S HA 0.067 4.535 4.470 -0.004 0.000 0.216 14 S C 0.719 175.398 174.600 0.131 0.000 0.970 14 S CA -0.361 57.942 58.200 0.172 0.000 0.912 14 S CB -0.426 62.855 63.200 0.134 0.000 0.790 14 S HN 0.070 nan 8.310 nan 0.000 0.504 15 T N 5.959 120.602 114.554 0.147 0.000 2.934 15 T HA 0.201 4.549 4.350 -0.004 0.000 0.306 15 T C 0.753 175.483 174.700 0.050 0.000 1.042 15 T CA -0.259 61.925 62.100 0.139 0.000 1.145 15 T CB 0.062 69.072 68.868 0.237 0.000 0.982 15 T HN 0.491 nan 8.240 nan 0.000 0.544 16 I N 2.063 122.641 120.570 0.012 0.000 2.880 16 I HA 0.141 4.309 4.170 -0.004 0.000 0.296 16 I C -0.309 175.640 176.117 -0.280 0.000 1.220 16 I CA -0.132 61.109 61.300 -0.098 0.000 1.435 16 I CB -0.568 37.381 38.000 -0.085 0.000 1.339 16 I HN 0.194 nan 8.210 nan 0.000 0.583 17 V N 7.759 127.515 119.914 -0.263 0.000 2.427 17 V HA 0.326 4.444 4.120 -0.004 0.000 0.286 17 V C -0.317 175.575 176.094 -0.338 0.000 1.034 17 V CA -0.513 61.572 62.300 -0.359 0.000 0.893 17 V CB 1.173 32.813 31.823 -0.304 0.000 0.982 17 V HN 0.613 nan 8.190 nan 0.000 0.452 18 Y N 3.109 123.317 120.300 -0.152 0.000 2.367 18 Y HA 0.479 5.027 4.550 -0.004 0.000 0.342 18 Y C 0.465 176.222 175.900 -0.239 0.000 0.979 18 Y CA -0.374 57.710 58.100 -0.026 0.000 1.161 18 Y CB 1.217 39.818 38.460 0.236 0.000 1.155 18 Y HN 0.639 nan 8.280 nan 0.000 0.503 19 E N 4.576 124.635 120.200 -0.234 0.000 2.235 19 E HA 0.333 4.681 4.350 -0.004 0.000 0.252 19 E C -2.121 174.243 176.600 -0.393 0.000 0.886 19 E CA -0.706 55.510 56.400 -0.306 0.000 0.767 19 E CB 0.787 30.250 29.700 -0.395 0.000 1.205 19 E HN 0.602 nan 8.360 nan 0.000 0.421 20 Y N 2.131 122.442 120.300 0.019 0.000 2.322 20 Y HA 0.233 4.780 4.550 -0.004 0.000 0.324 20 Y C 0.469 176.400 175.900 0.053 0.000 1.027 20 Y CA -0.740 57.372 58.100 0.021 0.000 1.179 20 Y CB 2.381 40.822 38.460 -0.030 0.000 1.136 20 Y HN 0.419 nan 8.280 nan 0.000 0.449 21 S N 0.956 116.768 115.700 0.186 0.000 2.577 21 S HA 0.009 4.477 4.470 -0.004 0.000 0.219 21 S C -0.114 174.646 174.600 0.267 0.000 0.962 21 S CA 0.180 58.496 58.200 0.194 0.000 0.921 21 S CB -0.089 63.198 63.200 0.145 0.000 0.789 21 S HN 0.676 nan 8.310 nan 0.000 0.497 22 D N 1.576 122.102 120.400 0.211 0.000 2.517 22 D HA 0.354 4.992 4.640 -0.004 0.000 0.263 22 D C -0.429 175.876 176.300 0.009 0.000 1.233 22 D CA -0.377 53.709 54.000 0.144 0.000 0.849 22 D CB 0.091 40.974 40.800 0.138 0.000 1.261 22 D HN 0.320 nan 8.370 nan 0.000 0.516 23 I N -1.801 118.757 120.570 -0.021 0.000 3.322 23 I HA 0.815 4.983 4.170 -0.004 0.000 0.313 23 I C -1.087 174.959 176.117 -0.118 0.000 1.129 23 I CA -1.176 60.063 61.300 -0.101 0.000 0.963 23 I CB 2.097 40.010 38.000 -0.146 0.000 1.273 23 I HN -0.144 nan 8.210 nan 0.000 0.473 24 V N 2.057 121.887 119.914 -0.139 0.000 2.962 24 V HA 0.453 4.571 4.120 -0.004 0.000 0.313 24 V C -0.195 175.822 176.094 -0.128 0.000 1.099 24 V CA -0.613 61.618 62.300 -0.115 0.000 0.971 24 V CB 2.241 34.003 31.823 -0.103 0.000 1.028 24 V HN 0.521 nan 8.190 nan 0.000 0.430 25 I N 2.312 122.822 120.570 -0.101 0.000 2.379 25 I HA 0.141 4.309 4.170 -0.004 0.000 0.290 25 I C 1.103 177.162 176.117 -0.098 0.000 1.063 25 I CA 0.120 61.344 61.300 -0.128 0.000 1.351 25 I CB 0.914 38.865 38.000 -0.081 0.000 1.410 25 I HN 0.736 nan 8.210 nan 0.000 0.505 26 D N 6.444 126.748 120.400 -0.160 0.000 2.137 26 D HA -0.030 4.608 4.640 -0.004 0.000 0.202 26 D C -0.149 176.216 176.300 0.108 0.000 0.970 26 D CA 1.534 55.509 54.000 -0.042 0.000 0.837 26 D CB 0.340 41.108 40.800 -0.053 0.000 0.981 26 D HN 0.373 nan 8.370 nan 0.000 0.475 27 F N -2.158 117.771 119.950 -0.035 0.000 2.713 27 F HA 0.519 5.044 4.527 -0.004 0.000 0.311 27 F C -0.974 174.809 175.800 -0.029 0.000 1.141 27 F CA -1.388 56.594 58.000 -0.030 0.000 0.939 27 F CB 1.111 40.089 39.000 -0.036 0.000 1.325 27 F HN -0.320 nan 8.300 nan 0.000 0.453 28 K N 0.811 121.340 120.400 0.215 0.000 2.502 28 K HA 0.769 5.087 4.320 -0.004 0.000 0.257 28 K C -1.463 175.211 176.600 0.122 0.000 0.938 28 K CA -0.330 56.025 56.287 0.112 0.000 0.819 28 K CB 2.635 35.179 32.500 0.072 0.000 1.333 28 K HN 1.071 nan 8.250 nan 0.000 0.434 29 T N -1.432 113.161 114.554 0.065 0.000 2.858 29 T HA 0.206 4.554 4.350 -0.004 0.000 0.285 29 T C 1.311 175.993 174.700 -0.030 0.000 1.052 29 T CA -0.106 61.996 62.100 0.004 0.000 1.009 29 T CB 1.109 69.949 68.868 -0.047 0.000 1.241 29 T HN 0.621 nan 8.240 nan 0.000 0.542 30 S N 0.771 116.430 115.700 -0.068 0.000 2.389 30 S HA -0.274 4.194 4.470 -0.004 0.000 0.231 30 S C 1.161 175.830 174.600 0.114 0.000 1.052 30 S CA 1.696 59.913 58.200 0.029 0.000 1.053 30 S CB -1.085 62.182 63.200 0.112 0.000 0.886 30 S HN 1.050 nan 8.310 nan 0.000 0.456 31 H N -0.652 118.481 119.070 0.105 0.000 2.750 31 H HA 0.591 5.145 4.556 -0.003 0.000 0.239 31 H C -1.000 174.404 175.328 0.125 0.000 1.210 31 H CA -0.828 55.292 56.048 0.121 0.000 0.936 31 H CB -0.861 28.977 29.762 0.128 0.000 2.074 31 H HN 0.327 nan 8.280 nan 0.000 0.622 32 N N 1.008 119.733 118.700 0.042 0.000 2.308 32 N HA 0.514 5.252 4.740 -0.004 0.000 0.283 32 N C -1.393 174.112 175.510 -0.008 0.000 1.105 32 N CA -0.540 52.536 53.050 0.043 0.000 0.840 32 N CB 2.888 41.393 38.487 0.030 0.000 1.633 32 N HN 0.096 nan 8.380 nan 0.000 0.476 33 L N 1.288 122.469 121.223 -0.069 0.000 2.385 33 L HA 0.738 5.076 4.340 -0.004 0.000 0.273 33 L C -1.039 175.664 176.870 -0.279 0.000 0.990 33 L CA -1.119 53.622 54.840 -0.164 0.000 0.821 33 L CB 1.915 43.852 42.059 -0.202 0.000 1.279 33 L HN 0.178 nan 8.230 nan 0.000 0.412 34 V N 0.712 120.342 119.914 -0.474 0.000 2.487 34 V HA 0.425 4.543 4.120 -0.004 0.000 0.298 34 V C 0.407 176.174 176.094 -0.545 0.000 1.028 34 V CA -0.627 61.294 62.300 -0.632 0.000 0.860 34 V CB 1.952 33.062 31.823 -1.189 0.000 0.991 34 V HN 0.896 nan 8.190 nan 0.000 0.427 35 T N 2.257 116.579 114.554 -0.387 0.000 2.816 35 T HA 0.486 4.833 4.350 -0.004 0.000 0.282 35 T C 0.005 174.598 174.700 -0.178 0.000 0.993 35 T CA -0.605 61.314 62.100 -0.302 0.000 0.994 35 T CB 1.088 69.741 68.868 -0.359 0.000 1.025 35 T HN 0.545 nan 8.240 nan 0.000 0.529 36 K N 0.283 120.587 120.400 -0.161 0.000 2.155 36 K HA 0.253 4.571 4.320 -0.004 0.000 0.237 36 K C 0.376 176.783 176.600 -0.322 0.000 1.040 36 K CA -0.854 55.393 56.287 -0.066 0.000 0.912 36 K CB 0.465 32.915 32.500 -0.082 0.000 1.137 36 K HN 0.638 nan 8.250 nan 0.000 0.498 37 K N 1.732 121.836 120.400 -0.493 0.000 2.484 37 K HA -0.069 4.249 4.320 -0.004 0.000 0.280 37 K C 0.200 176.443 176.600 -0.595 0.000 1.013 37 K CA 0.225 55.928 56.287 -0.974 0.000 1.029 37 K CB 0.214 32.316 32.500 -0.665 0.000 0.902 37 K HN 0.406 nan 8.250 nan 0.000 0.481 38 L N 0.437 121.263 121.223 -0.663 0.000 3.086 38 L HA 0.559 4.897 4.340 -0.004 0.000 0.274 38 L C -0.332 176.344 176.870 -0.324 0.000 1.184 38 L CA -0.227 54.311 54.840 -0.504 0.000 1.002 38 L CB 0.421 42.038 42.059 -0.736 0.000 1.383 38 L HN 0.580 nan 8.230 nan 0.000 0.582 39 D N -1.114 119.145 120.400 -0.235 0.000 2.804 39 D HA 0.400 5.038 4.640 -0.004 0.000 0.309 39 D C -1.634 174.656 176.300 -0.016 0.000 1.311 39 D CA -0.209 53.785 54.000 -0.010 0.000 0.765 39 D CB 2.275 43.197 40.800 0.204 0.000 1.293 39 D HN -0.249 nan 8.370 nan 0.000 0.434 40 V N 2.238 122.159 119.914 0.012 0.000 2.443 40 V HA 0.588 4.706 4.120 -0.004 0.000 0.293 40 V C -0.437 175.642 176.094 -0.025 0.000 1.021 40 V CA -0.669 61.628 62.300 -0.004 0.000 0.848 40 V CB 1.577 33.395 31.823 -0.008 0.000 0.998 40 V HN 0.317 nan 8.190 nan 0.000 0.424 41 R N 3.167 123.636 120.500 -0.052 0.000 2.360 41 R HA 0.392 4.730 4.340 -0.004 0.000 0.318 41 R C -0.577 175.697 176.300 -0.042 0.000 0.950 41 R CA -0.671 55.359 56.100 -0.116 0.000 0.837 41 R CB 1.018 31.118 30.300 -0.333 0.000 1.165 41 R HN 0.797 nan 8.270 nan 0.000 0.458 42 D N 2.531 122.913 120.400 -0.030 0.000 2.697 42 D HA -0.229 4.409 4.640 -0.004 0.000 0.238 42 D C 0.156 176.467 176.300 0.017 0.000 1.152 42 D CA 1.327 55.323 54.000 -0.005 0.000 0.666 42 D CB -0.817 39.985 40.800 0.004 0.000 1.037 42 D HN 0.829 nan 8.370 nan 0.000 0.423 43 A N -0.480 122.347 122.820 0.012 0.000 2.869 43 A HA -0.308 4.010 4.320 -0.004 0.000 0.280 43 A C 0.405 178.014 177.584 0.042 0.000 1.458 43 A CA 1.797 53.847 52.037 0.022 0.000 0.776 43 A CB -1.306 17.707 19.000 0.020 0.000 1.028 43 A HN 0.520 nan 8.150 nan 0.000 0.547 44 R N -0.289 120.239 120.500 0.047 0.000 2.673 44 R HA 0.460 4.798 4.340 -0.004 0.000 0.281 44 R C -1.472 174.876 176.300 0.080 0.000 0.991 44 R CA -1.054 55.093 56.100 0.079 0.000 0.896 44 R CB 1.088 31.450 30.300 0.103 0.000 1.201 44 R HN 0.309 nan 8.270 nan 0.000 0.457 45 D N 2.165 122.636 120.400 0.118 0.000 2.417 45 D HA 0.008 4.645 4.640 -0.004 0.000 0.250 45 D C -0.782 175.575 176.300 0.095 0.000 1.166 45 D CA 0.512 54.548 54.000 0.060 0.000 0.881 45 D CB 0.386 41.300 40.800 0.190 0.000 1.164 45 D HN 0.145 nan 8.370 nan 0.000 0.467 46 F N 3.898 123.635 119.950 -0.356 0.000 2.410 46 F HA 0.452 4.977 4.527 -0.004 0.000 0.349 46 F C -1.235 174.165 175.800 -0.667 0.000 1.117 46 F CA -1.158 56.633 58.000 -0.347 0.000 1.104 46 F CB 0.201 39.011 39.000 -0.318 0.000 1.122 46 F HN 0.071 nan 8.300 nan 0.000 0.483 47 F N 5.893 125.424 119.950 -0.700 0.000 2.577 47 F HA 0.623 5.148 4.527 -0.004 0.000 0.318 47 F C -0.535 174.656 175.800 -1.015 0.000 1.065 47 F CA -1.125 56.402 58.000 -0.789 0.000 0.929 47 F CB 1.675 40.403 39.000 -0.453 0.000 1.237 47 F HN 0.175 nan 8.300 nan 0.000 0.468 48 I N 2.100 122.253 120.570 -0.695 0.000 2.509 48 I HA 0.307 4.475 4.170 -0.004 0.000 0.293 48 I C -0.874 174.986 176.117 -0.429 0.000 1.020 48 I CA -0.768 60.160 61.300 -0.620 0.000 1.088 48 I CB 1.897 39.532 38.000 -0.608 0.000 1.267 48 I HN 0.510 nan 8.210 nan 0.000 0.430 49 N N 4.287 122.749 118.700 -0.397 0.000 2.417 49 N HA 0.251 4.989 4.740 -0.004 0.000 0.274 49 N C -1.356 174.058 175.510 -0.161 0.000 0.987 49 N CA -0.064 52.826 53.050 -0.265 0.000 0.912 49 N CB 1.956 40.319 38.487 -0.206 0.000 1.177 49 N HN 0.519 nan 8.380 nan 0.000 0.490 50 S N 2.476 118.110 115.700 -0.111 0.000 2.474 50 S HA 0.244 4.712 4.470 -0.004 0.000 0.321 50 S C -0.502 174.146 174.600 0.080 0.000 1.080 50 S CA -0.685 57.503 58.200 -0.020 0.000 1.106 50 S CB 0.559 63.721 63.200 -0.064 0.000 0.984 50 S HN 0.630 nan 8.310 nan 0.000 0.464 51 E N 5.009 125.329 120.200 0.201 0.000 2.216 51 E HA 0.641 4.989 4.350 -0.004 0.000 0.279 51 E C -0.358 176.493 176.600 0.418 0.000 0.997 51 E CA -0.529 56.065 56.400 0.322 0.000 0.817 51 E CB 0.835 30.774 29.700 0.399 0.000 1.096 51 E HN 0.823 nan 8.360 nan 0.000 0.393 52 M N 1.385 121.186 119.600 0.335 0.000 2.721 52 M HA 0.480 4.958 4.480 -0.004 0.000 0.271 52 M C -1.313 175.135 176.300 0.247 0.000 1.259 52 M CA -1.167 54.303 55.300 0.283 0.000 0.835 52 M CB 1.471 34.210 32.600 0.232 0.000 1.689 52 M HN 0.100 nan 8.290 nan 0.000 0.470 53 D N 2.154 122.669 120.400 0.192 0.000 2.472 53 D HA -0.008 4.630 4.640 -0.004 0.000 0.237 53 D C 0.668 177.092 176.300 0.207 0.000 1.141 53 D CA 0.400 54.498 54.000 0.164 0.000 0.875 53 D CB 1.149 42.042 40.800 0.154 0.000 1.192 53 D HN 0.847 nan 8.370 nan 0.000 0.450 54 E N 1.714 122.031 120.200 0.195 0.000 2.097 54 E HA -0.297 4.051 4.350 -0.004 0.000 0.196 54 E C 1.567 178.281 176.600 0.190 0.000 1.000 54 E CA 1.063 57.590 56.400 0.211 0.000 0.804 54 E CB -0.125 29.690 29.700 0.192 0.000 0.740 54 E HN 0.607 nan 8.360 nan 0.000 0.454 55 Y N 0.403 120.745 120.300 0.069 0.000 2.193 55 Y HA -0.270 4.280 4.550 -0.001 0.000 0.285 55 Y C 1.944 177.873 175.900 0.048 0.000 1.166 55 Y CA 1.927 60.053 58.100 0.043 0.000 1.181 55 Y CB -0.439 38.034 38.460 0.022 0.000 0.976 55 Y HN 0.136 nan 8.280 nan 0.000 0.520 56 A N 0.012 122.895 122.820 0.105 0.000 1.930 56 A HA 0.097 4.415 4.320 -0.004 0.000 0.215 56 A C 2.358 180.018 177.584 0.126 0.000 1.176 56 A CA 1.155 53.224 52.037 0.054 0.000 0.632 56 A CB -1.306 17.801 19.000 0.178 0.000 0.819 56 A HN 0.552 nan 8.150 nan 0.000 0.445 57 A N 0.626 123.556 122.820 0.184 0.000 2.019 57 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 57 A C 1.725 179.407 177.584 0.164 0.000 1.164 57 A CA 1.541 53.728 52.037 0.249 0.000 0.644 57 A CB -0.628 18.493 19.000 0.203 0.000 0.805 57 A HN 0.537 nan 8.150 nan 0.000 0.449 58 N N 0.966 119.680 118.700 0.024 0.000 2.348 58 N HA -0.130 4.608 4.740 -0.004 0.000 0.185 58 N C 0.616 176.036 175.510 -0.149 0.000 1.019 58 N CA 1.342 54.360 53.050 -0.053 0.000 0.880 58 N CB -0.368 38.053 38.487 -0.110 0.000 0.965 58 N HN 0.477 nan 8.380 nan 0.000 0.437 59 D N -0.350 119.878 120.400 -0.286 0.000 2.350 59 D HA -0.022 4.616 4.640 -0.004 0.000 0.216 59 D C 0.091 175.919 176.300 -0.786 0.000 0.968 59 D CA 0.672 54.307 54.000 -0.609 0.000 0.894 59 D CB 0.107 40.361 40.800 -0.911 0.000 0.909 59 D HN 0.199 nan 8.370 nan 0.000 0.520 60 F N 0.188 120.119 119.950 -0.032 0.000 2.598 60 F HA 0.407 4.933 4.527 -0.003 0.000 0.327 60 F C 0.546 176.339 175.800 -0.012 0.000 1.057 60 F CA -1.160 56.829 58.000 -0.018 0.000 0.957 60 F CB 1.664 40.655 39.000 -0.014 0.000 1.278 60 F HN -0.370 nan 8.300 nan 0.000 0.484 61 K N -1.255 119.260 120.400 0.191 0.000 2.555 61 K HA 0.529 4.847 4.320 -0.004 0.000 0.279 61 K C -1.357 175.296 176.600 0.087 0.000 0.986 61 K CA -1.017 55.333 56.287 0.106 0.000 0.880 61 K CB 1.399 33.934 32.500 0.059 0.000 1.474 61 K HN 0.469 nan 8.250 nan 0.000 0.433 62 T N 0.900 115.494 114.554 0.067 0.000 2.905 62 T HA 0.241 4.589 4.350 -0.004 0.000 0.299 62 T C 1.227 175.951 174.700 0.039 0.000 1.024 62 T CA 1.783 63.916 62.100 0.055 0.000 1.151 62 T CB 0.200 69.109 68.868 0.070 0.000 0.987 62 T HN 0.989 nan 8.240 nan 0.000 0.535 63 G N 3.206 112.019 108.800 0.022 0.000 2.241 63 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.244 63 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.244 63 G C -0.065 174.840 174.900 0.008 0.000 0.998 63 G CA -0.162 44.943 45.100 0.009 0.000 0.621 63 G HN 0.697 nan 8.290 nan 0.000 0.519 64 D N 1.573 121.995 120.400 0.036 0.000 2.443 64 D HA 0.353 4.991 4.640 -0.004 0.000 0.239 64 D C 0.734 177.054 176.300 0.035 0.000 1.136 64 D CA 0.458 54.496 54.000 0.064 0.000 0.879 64 D CB 0.627 41.516 40.800 0.148 0.000 1.195 64 D HN 0.314 nan 8.370 nan 0.000 0.443 65 K N 2.370 122.791 120.400 0.034 0.000 2.234 65 K HA 0.459 4.777 4.320 -0.004 0.000 0.282 65 K C 0.249 176.923 176.600 0.124 0.000 1.039 65 K CA -0.395 55.879 56.287 -0.021 0.000 0.928 65 K CB 1.048 33.426 32.500 -0.203 0.000 1.039 65 K HN 0.457 nan 8.250 nan 0.000 0.470 66 I N -1.748 118.876 120.570 0.090 0.000 3.239 66 I HA 0.782 4.950 4.170 -0.004 0.000 0.314 66 I C -1.054 175.150 176.117 0.145 0.000 1.126 66 I CA -1.360 60.018 61.300 0.130 0.000 0.973 66 I CB 2.247 40.243 38.000 -0.006 0.000 1.252 66 I HN 0.462 nan 8.210 nan 0.000 0.463 67 A N 1.754 124.653 122.820 0.132 0.000 2.401 67 A HA 0.860 5.178 4.320 -0.004 0.000 0.310 67 A C -1.089 176.558 177.584 0.105 0.000 1.075 67 A CA -0.651 51.473 52.037 0.145 0.000 0.746 67 A CB 1.826 20.920 19.000 0.156 0.000 1.277 67 A HN 0.533 nan 8.150 nan 0.000 0.425 68 V N 1.146 121.144 119.914 0.140 0.000 2.656 68 V HA 0.640 4.757 4.120 -0.004 0.000 0.307 68 V C -1.289 174.933 176.094 0.213 0.000 1.051 68 V CA -0.286 62.093 62.300 0.132 0.000 0.893 68 V CB 1.610 33.480 31.823 0.078 0.000 0.999 68 V HN 0.823 nan 8.190 nan 0.000 0.426 69 F N 4.450 124.435 119.950 0.057 0.000 3.034 69 F HA 0.661 5.186 4.527 -0.003 0.000 0.371 69 F C -0.090 175.706 175.800 -0.007 0.000 1.233 69 F CA 0.119 58.143 58.000 0.041 0.000 1.134 69 F CB 1.370 40.382 39.000 0.021 0.000 1.495 69 F HN 0.628 nan 8.300 nan 0.000 0.563 70 S N 3.245 118.935 115.700 -0.017 0.000 2.643 70 S HA 0.761 5.229 4.470 -0.004 0.000 0.270 70 S C -2.084 172.414 174.600 -0.169 0.000 1.166 70 S CA -0.952 57.224 58.200 -0.041 0.000 0.815 70 S CB 1.744 64.956 63.200 0.021 0.000 1.139 70 S HN 0.607 nan 8.310 nan 0.000 0.472 71 V N 2.584 122.340 119.914 -0.263 0.000 2.495 71 V HA 0.761 4.878 4.120 -0.004 0.000 0.298 71 V C -2.587 173.340 176.094 -0.279 0.000 1.031 71 V CA -2.203 59.859 62.300 -0.397 0.000 0.871 71 V CB 1.919 33.332 31.823 -0.685 0.000 0.988 71 V HN 0.922 nan 8.190 nan 0.000 0.432 72 P HA 0.271 nan 4.420 nan 0.000 0.277 72 P C -0.359 176.890 177.300 -0.085 0.000 1.240 72 P CA -0.126 62.797 63.100 -0.295 0.000 0.798 72 P CB 1.096 32.482 31.700 -0.523 0.000 0.979 73 F N -1.481 118.393 119.950 -0.127 0.000 2.728 73 F HA 0.574 5.099 4.527 -0.003 0.000 0.314 73 F C -0.140 175.583 175.800 -0.128 0.000 1.094 73 F CA -0.406 57.599 58.000 0.008 0.000 1.217 73 F CB 0.461 39.538 39.000 0.129 0.000 1.056 73 F HN 0.068 nan 8.300 nan 0.000 0.577 74 D N -1.164 118.868 120.400 -0.612 0.000 2.710 74 D HA 0.177 4.814 4.640 -0.004 0.000 0.276 74 D C -1.985 174.074 176.300 -0.403 0.000 1.267 74 D CA -0.222 53.648 54.000 -0.217 0.000 0.772 74 D CB 2.000 42.864 40.800 0.108 0.000 1.299 74 D HN 0.030 nan 8.370 nan 0.000 0.421 75 W N 1.251 122.700 121.300 0.250 0.000 3.032 75 W HA 0.325 4.984 4.660 -0.003 0.000 0.335 75 W C -0.276 176.360 176.519 0.195 0.000 1.154 75 W CA -0.581 56.845 57.345 0.135 0.000 1.204 75 W CB 1.866 31.433 29.460 0.180 0.000 1.416 75 W HN 0.215 nan 8.180 nan 0.000 0.521 76 N N 2.233 121.042 118.700 0.182 0.000 2.518 76 N HA 0.180 4.917 4.740 -0.004 0.000 0.254 76 N C -1.082 174.439 175.510 0.018 0.000 0.979 76 N CA -0.198 52.974 53.050 0.203 0.000 0.930 76 N CB 0.628 39.233 38.487 0.196 0.000 1.152 76 N HN 0.342 nan 8.380 nan 0.000 0.505 77 Y N 3.203 123.599 120.300 0.160 0.000 2.708 77 Y HA 0.289 4.837 4.550 -0.003 0.000 0.287 77 Y C 1.563 177.510 175.900 0.078 0.000 1.145 77 Y CA -0.190 57.975 58.100 0.108 0.000 1.249 77 Y CB 0.477 38.990 38.460 0.087 0.000 1.152 77 Y HN 0.460 nan 8.280 nan 0.000 0.532 78 L N -1.238 120.092 121.223 0.179 0.000 2.095 78 L HA -0.023 4.314 4.340 -0.004 0.000 0.204 78 L C 0.839 177.756 176.870 0.080 0.000 1.080 78 L CA 0.620 55.533 54.840 0.121 0.000 0.759 78 L CB -0.235 41.884 42.059 0.100 0.000 0.914 78 L HN -0.021 nan 8.230 nan 0.000 0.439 79 S N 1.167 116.898 115.700 0.052 0.000 2.455 79 S HA 0.135 4.603 4.470 -0.004 0.000 0.278 79 S C -0.015 174.612 174.600 0.045 0.000 1.216 79 S CA -0.307 57.907 58.200 0.022 0.000 1.055 79 S CB 0.309 63.491 63.200 -0.030 0.000 0.939 79 S HN 0.122 nan 8.310 nan 0.000 0.494 80 K N 1.738 122.165 120.400 0.046 0.000 2.489 80 K HA 0.271 4.588 4.320 -0.004 0.000 0.278 80 K C 1.314 177.949 176.600 0.058 0.000 1.000 80 K CA 0.599 56.920 56.287 0.057 0.000 1.012 80 K CB 0.141 32.666 32.500 0.043 0.000 0.903 80 K HN 0.911 nan 8.250 nan 0.000 0.485 81 G N 1.847 110.691 108.800 0.074 0.000 2.159 81 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.256 81 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.256 81 G C -0.214 174.751 174.900 0.108 0.000 0.977 81 G CA 0.895 46.041 45.100 0.078 0.000 0.652 81 G HN 0.666 nan 8.290 nan 0.000 0.531 82 K N -2.091 118.377 120.400 0.113 0.000 2.548 82 K HA 0.849 5.167 4.320 -0.004 0.000 0.282 82 K C -1.642 175.012 176.600 0.090 0.000 1.006 82 K CA -0.793 55.590 56.287 0.160 0.000 0.892 82 K CB 2.545 35.155 32.500 0.183 0.000 1.499 82 K HN 0.981 nan 8.250 nan 0.000 0.433 83 V N 0.546 120.530 119.914 0.117 0.000 2.777 83 V HA 0.491 4.609 4.120 -0.004 0.000 0.306 83 V C -1.837 174.301 176.094 0.073 0.000 1.112 83 V CA -0.034 62.219 62.300 -0.079 0.000 0.917 83 V CB 2.296 33.977 31.823 -0.237 0.000 1.018 83 V HN 0.931 nan 8.190 nan 0.000 0.426 84 T N 6.308 120.785 114.554 -0.128 0.000 2.792 84 T HA 0.775 5.123 4.350 -0.004 0.000 0.280 84 T C -0.123 174.319 174.700 -0.430 0.000 0.990 84 T CA 0.180 62.120 62.100 -0.267 0.000 0.960 84 T CB 1.425 70.030 68.868 -0.438 0.000 0.939 84 T HN 1.215 nan 8.240 nan 0.000 0.439 85 A N 3.430 126.030 122.820 -0.367 0.000 2.301 85 A HA 0.718 5.035 4.320 -0.004 0.000 0.312 85 A C -1.106 176.023 177.584 -0.758 0.000 1.182 85 A CA -0.547 51.191 52.037 -0.498 0.000 0.826 85 A CB 0.279 19.264 19.000 -0.025 0.000 1.134 85 A HN 0.851 nan 8.150 nan 0.000 0.501 86 Y N 1.254 121.141 120.300 -0.689 0.000 2.330 86 Y HA 0.533 5.081 4.550 -0.004 0.000 0.336 86 Y C 1.164 176.406 175.900 -1.096 0.000 1.036 86 Y CA 0.265 57.854 58.100 -0.852 0.000 1.125 86 Y CB 2.089 39.912 38.460 -1.061 0.000 1.194 86 Y HN 0.829 nan 8.280 nan 0.000 0.469 87 T N -1.184 113.083 114.554 -0.478 0.000 2.838 87 T HA 0.562 4.909 4.350 -0.004 0.000 0.292 87 T C -1.534 173.241 174.700 0.125 0.000 1.113 87 T CA -1.021 60.986 62.100 -0.155 0.000 1.008 87 T CB 1.287 70.131 68.868 -0.040 0.000 1.259 87 T HN 0.463 nan 8.240 nan 0.000 0.520 88 Y N 0.401 120.941 120.300 0.400 0.000 2.328 88 Y HA 0.519 5.068 4.550 -0.002 0.000 0.336 88 Y C 1.461 177.514 175.900 0.255 0.000 0.960 88 Y CA 0.152 58.471 58.100 0.366 0.000 1.134 88 Y CB 1.629 40.336 38.460 0.411 0.000 1.166 88 Y HN 1.391 nan 8.280 nan 0.000 0.464 89 G N 2.175 111.194 108.800 0.365 0.000 2.594 89 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.297 89 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.297 89 G C 0.917 175.895 174.900 0.131 0.000 1.273 89 G CA 0.208 45.442 45.100 0.222 0.000 0.974 89 G HN 1.850 nan 8.290 nan 0.000 0.552 90 G N -2.420 106.445 108.800 0.107 0.000 2.143 90 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.248 90 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.248 90 G C 0.207 175.143 174.900 0.060 0.000 0.991 90 G CA 0.770 45.920 45.100 0.084 0.000 0.689 90 G HN 1.514 nan 8.290 nan 0.000 0.522 91 I N 1.777 122.350 120.570 0.004 0.000 2.404 91 I HA 0.616 4.784 4.170 -0.004 0.000 0.293 91 I C 0.688 176.837 176.117 0.053 0.000 0.992 91 I CA -0.225 61.019 61.300 -0.094 0.000 1.149 91 I CB 1.022 38.755 38.000 -0.445 0.000 1.315 91 I HN 0.316 nan 8.210 nan 0.000 0.446 92 T N 3.545 118.164 114.554 0.109 0.000 2.906 92 T HA 0.649 4.997 4.350 -0.004 0.000 0.295 92 T C -2.961 171.898 174.700 0.265 0.000 1.075 92 T CA -2.271 59.963 62.100 0.224 0.000 1.005 92 T CB 2.049 70.997 68.868 0.134 0.000 1.136 92 T HN 0.140 nan 8.240 nan 0.000 0.498 93 P HA 0.147 nan 4.420 nan 0.000 0.269 93 P C -0.849 176.561 177.300 0.183 0.000 1.209 93 P CA -0.370 62.872 63.100 0.237 0.000 0.776 93 P CB 0.047 31.826 31.700 0.132 0.000 0.876 94 Y N 2.592 122.944 120.300 0.086 0.000 2.702 94 Y HA 0.034 4.582 4.550 -0.004 0.000 0.336 94 Y C 0.310 176.239 175.900 0.048 0.000 1.235 94 Y CA 0.501 58.636 58.100 0.058 0.000 1.492 94 Y CB 0.335 38.822 38.460 0.044 0.000 1.308 94 Y HN 0.316 nan 8.280 nan 0.000 0.589 95 Q N 6.783 126.118 119.800 -0.775 0.000 2.320 95 Q HA 0.197 4.535 4.340 -0.004 0.000 0.268 95 Q C 0.354 175.811 176.000 -0.905 0.000 1.023 95 Q CA -0.669 54.757 55.803 -0.628 0.000 0.744 95 Q CB 1.485 30.067 28.738 -0.261 0.000 1.246 95 Q HN 0.956 nan 8.270 nan 0.000 0.462 96 K N 1.899 121.852 120.400 -0.745 0.000 1.985 96 K HA 0.004 4.322 4.320 -0.004 0.000 0.210 96 K C -0.075 176.429 176.600 -0.160 0.000 1.047 96 K CA 1.271 57.339 56.287 -0.364 0.000 0.932 96 K CB 0.245 32.704 32.500 -0.069 0.000 0.716 96 K HN 0.505 nan 8.250 nan 0.000 0.439 97 T N 1.103 115.583 114.554 -0.123 0.000 2.733 97 T HA 0.096 4.444 4.350 -0.004 0.000 0.294 97 T C -0.502 174.159 174.700 -0.065 0.000 0.956 97 T CA -0.356 61.706 62.100 -0.064 0.000 0.987 97 T CB 1.473 70.318 68.868 -0.038 0.000 0.920 97 T HN 0.178 nan 8.240 nan 0.000 0.470 98 S N 3.212 118.887 115.700 -0.042 0.000 2.562 98 S HA 0.354 4.822 4.470 -0.004 0.000 0.281 98 S C -0.039 174.548 174.600 -0.022 0.000 1.333 98 S CA -0.517 57.664 58.200 -0.030 0.000 1.052 98 S CB -0.155 63.038 63.200 -0.012 0.000 0.884 98 S HN 0.590 nan 8.310 nan 0.000 0.506 99 I N 5.989 126.547 120.570 -0.020 0.000 2.623 99 I HA 0.284 4.452 4.170 -0.004 0.000 0.275 99 I C -2.522 173.589 176.117 -0.010 0.000 1.108 99 I CA -2.082 59.210 61.300 -0.014 0.000 1.120 99 I CB 1.739 39.730 38.000 -0.015 0.000 1.249 99 I HN 0.426 nan 8.210 nan 0.000 0.500 100 P HA 0.101 nan 4.420 nan 0.000 0.263 100 P C -0.910 176.386 177.300 -0.006 0.000 1.195 100 P CA 0.259 63.355 63.100 -0.008 0.000 0.762 100 P CB 0.407 32.104 31.700 -0.005 0.000 0.799 101 K N 2.800 123.192 120.400 -0.013 0.000 2.513 101 K HA 0.353 4.670 4.320 -0.004 0.000 0.251 101 K C -0.676 175.911 176.600 -0.021 0.000 0.939 101 K CA -0.830 55.453 56.287 -0.008 0.000 0.793 101 K CB 2.011 34.508 32.500 -0.005 0.000 1.241 101 K HN 0.305 nan 8.250 nan 0.000 0.431 102 N N 2.599 121.291 118.700 -0.013 0.000 2.518 102 N HA 0.379 5.117 4.740 -0.004 0.000 0.283 102 N C -0.470 175.024 175.510 -0.027 0.000 1.119 102 N CA -0.170 52.857 53.050 -0.038 0.000 0.983 102 N CB 1.180 39.652 38.487 -0.025 0.000 1.139 102 N HN 0.425 nan 8.380 nan 0.000 0.465 103 I N 2.476 123.015 120.570 -0.053 0.000 2.355 103 I HA 0.279 4.447 4.170 -0.004 0.000 0.288 103 I C -2.193 173.898 176.117 -0.044 0.000 0.999 103 I CA -2.076 59.199 61.300 -0.040 0.000 1.163 103 I CB 1.793 39.761 38.000 -0.053 0.000 1.316 103 I HN 0.128 nan 8.210 nan 0.000 0.454 104 P HA 0.061 nan 4.420 nan 0.000 0.265 104 P C -0.843 176.450 177.300 -0.011 0.000 1.193 104 P CA -0.009 63.086 63.100 -0.009 0.000 0.765 104 P CB 0.651 32.358 31.700 0.013 0.000 0.823 105 V N 4.296 124.173 119.914 -0.062 0.000 2.487 105 V HA 0.298 4.416 4.120 -0.004 0.000 0.298 105 V C 0.008 176.022 176.094 -0.134 0.000 1.028 105 V CA -0.507 61.750 62.300 -0.071 0.000 0.860 105 V CB 1.653 33.420 31.823 -0.094 0.000 0.991 105 V HN 0.467 nan 8.190 nan 0.000 0.427 106 N N 3.983 122.594 118.700 -0.149 0.000 2.469 106 N HA 0.593 5.330 4.740 -0.004 0.000 0.253 106 N C -1.230 173.948 175.510 -0.553 0.000 0.970 106 N CA -0.548 52.231 53.050 -0.451 0.000 0.940 106 N CB 1.837 40.117 38.487 -0.345 0.000 1.128 106 N HN 0.471 nan 8.380 nan 0.000 0.503 107 L N 3.396 124.218 121.223 -0.668 0.000 2.333 107 L HA 0.577 4.915 4.340 -0.004 0.000 0.280 107 L C -1.570 174.965 176.870 -0.559 0.000 1.004 107 L CA -0.591 53.989 54.840 -0.432 0.000 0.820 107 L CB 0.767 42.667 42.059 -0.264 0.000 1.247 107 L HN 0.534 nan 8.230 nan 0.000 0.416 108 W N 7.441 128.693 121.300 -0.080 0.000 2.554 108 W HA 0.503 5.161 4.660 -0.003 0.000 0.324 108 W C -0.979 175.473 176.519 -0.113 0.000 1.018 108 W CA -0.635 56.664 57.345 -0.077 0.000 1.243 108 W CB 1.814 31.245 29.460 -0.049 0.000 1.345 108 W HN 0.359 nan 8.180 nan 0.000 0.441 109 I N 4.619 125.226 120.570 0.062 0.000 2.382 109 I HA 0.136 4.304 4.170 -0.004 0.000 0.286 109 I C 0.378 176.514 176.117 0.032 0.000 1.002 109 I CA -0.717 60.564 61.300 -0.031 0.000 1.135 109 I CB 1.200 39.144 38.000 -0.094 0.000 1.288 109 I HN 0.400 nan 8.210 nan 0.000 0.448 110 N N 5.181 123.890 118.700 0.014 0.000 2.727 110 N HA -0.202 4.536 4.740 -0.004 0.000 0.249 110 N C 0.950 176.492 175.510 0.052 0.000 1.048 110 N CA 1.285 54.358 53.050 0.038 0.000 0.714 110 N CB -0.653 37.876 38.487 0.070 0.000 0.959 110 N HN 1.191 nan 8.380 nan 0.000 0.544 111 G N -0.871 107.970 108.800 0.067 0.000 2.179 111 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.260 111 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.260 111 G C 0.007 174.996 174.900 0.149 0.000 0.977 111 G CA 0.895 46.040 45.100 0.075 0.000 0.641 111 G HN 0.645 nan 8.290 nan 0.000 0.533 112 K N 0.697 121.193 120.400 0.161 0.000 2.274 112 K HA 0.531 4.849 4.320 -0.004 0.000 0.262 112 K C 0.266 176.953 176.600 0.145 0.000 0.961 112 K CA -0.696 55.682 56.287 0.151 0.000 0.833 112 K CB 0.893 33.441 32.500 0.080 0.000 1.102 112 K HN 0.245 nan 8.250 nan 0.000 0.436 113 Q N 4.527 124.401 119.800 0.124 0.000 2.314 113 Q HA 0.227 4.565 4.340 -0.004 0.000 0.258 113 Q C -0.985 174.911 176.000 -0.173 0.000 0.954 113 Q CA -0.132 55.540 55.803 -0.219 0.000 0.890 113 Q CB 0.672 29.227 28.738 -0.305 0.000 1.210 113 Q HN 0.574 nan 8.270 nan 0.000 0.410 114 I N 3.081 123.501 120.570 -0.249 0.000 2.465 114 I HA 0.212 4.380 4.170 -0.004 0.000 0.291 114 I C -0.006 176.018 176.117 -0.154 0.000 1.014 114 I CA -0.865 60.343 61.300 -0.152 0.000 1.093 114 I CB 2.022 39.922 38.000 -0.167 0.000 1.267 114 I HN 0.702 nan 8.210 nan 0.000 0.431 115 S N 5.486 121.144 115.700 -0.071 0.000 2.572 115 S HA 0.480 4.948 4.470 -0.004 0.000 0.279 115 S C -0.411 174.196 174.600 0.013 0.000 1.341 115 S CA -0.577 57.591 58.200 -0.052 0.000 1.043 115 S CB 1.250 64.438 63.200 -0.019 0.000 0.887 115 S HN 0.352 nan 8.310 nan 0.000 0.516 116 V N 3.941 123.846 119.914 -0.015 0.000 2.483 116 V HA 0.404 4.522 4.120 -0.004 0.000 0.297 116 V C -2.307 173.757 176.094 -0.050 0.000 1.027 116 V CA -1.820 60.481 62.300 0.002 0.000 0.855 116 V CB 1.186 32.983 31.823 -0.044 0.000 0.995 116 V HN 0.843 nan 8.190 nan 0.000 0.424 117 P HA -0.046 nan 4.420 nan 0.000 0.264 117 P C 0.633 177.877 177.300 -0.093 0.000 1.179 117 P CA 0.193 63.269 63.100 -0.040 0.000 0.763 117 P CB 0.172 31.812 31.700 -0.100 0.000 0.806 118 Y N 2.377 122.624 120.300 -0.089 0.000 2.241 118 Y HA -0.256 4.292 4.550 -0.004 0.000 0.286 118 Y C 1.210 177.052 175.900 -0.096 0.000 1.166 118 Y CA 1.576 59.623 58.100 -0.087 0.000 1.203 118 Y CB -0.888 37.534 38.460 -0.064 0.000 0.977 118 Y HN 0.289 nan 8.280 nan 0.000 0.529 119 N N 0.229 118.333 118.700 -0.992 0.000 2.273 119 N HA 0.008 4.746 4.740 -0.004 0.000 0.231 119 N C 0.801 176.041 175.510 -0.451 0.000 1.134 119 N CA 0.481 53.072 53.050 -0.766 0.000 0.856 119 N CB 0.130 38.004 38.487 -1.022 0.000 1.068 119 N HN 0.506 nan 8.380 nan 0.000 0.510 120 E N 0.635 120.589 120.200 -0.411 0.000 2.047 120 E HA 0.054 4.402 4.350 -0.004 0.000 0.191 120 E C -0.033 176.349 176.600 -0.363 0.000 0.987 120 E CA 1.039 57.172 56.400 -0.444 0.000 0.799 120 E CB 0.145 29.426 29.700 -0.697 0.000 0.752 120 E HN 0.276 nan 8.360 nan 0.000 0.449 121 I N 1.161 121.549 120.570 -0.304 0.000 2.362 121 I HA 0.309 4.477 4.170 -0.004 0.000 0.289 121 I C -0.323 175.706 176.117 -0.147 0.000 0.994 121 I CA -0.426 60.756 61.300 -0.197 0.000 1.158 121 I CB 0.879 38.778 38.000 -0.168 0.000 1.315 121 I HN 0.098 nan 8.210 nan 0.000 0.451 122 S N 3.730 119.361 115.700 -0.115 0.000 2.638 122 S HA 0.818 5.286 4.470 -0.004 0.000 0.274 122 S C -0.650 173.903 174.600 -0.079 0.000 1.157 122 S CA -0.668 57.478 58.200 -0.090 0.000 0.826 122 S CB 2.916 66.060 63.200 -0.093 0.000 1.139 122 S HN 0.611 nan 8.310 nan 0.000 0.474 123 T N -0.414 114.103 114.554 -0.062 0.000 2.894 123 T HA 0.505 4.853 4.350 -0.004 0.000 0.309 123 T C -0.687 173.992 174.700 -0.035 0.000 1.208 123 T CA -0.694 61.368 62.100 -0.065 0.000 1.016 123 T CB 1.311 70.132 68.868 -0.079 0.000 1.192 123 T HN 0.734 nan 8.240 nan 0.000 0.491 124 N N 0.974 119.661 118.700 -0.022 0.000 2.236 124 N HA 0.179 4.917 4.740 -0.004 0.000 0.196 124 N C -0.247 175.254 175.510 -0.015 0.000 1.114 124 N CA -0.117 52.926 53.050 -0.012 0.000 0.859 124 N CB 0.571 39.059 38.487 0.000 0.000 0.982 124 N HN 0.291 nan 8.380 nan 0.000 0.493 125 K N 0.414 120.805 120.400 -0.015 0.000 2.110 125 K HA 0.168 4.486 4.320 -0.004 0.000 0.263 125 K C 1.046 177.644 176.600 -0.004 0.000 0.975 125 K CA -0.248 56.033 56.287 -0.011 0.000 0.895 125 K CB 1.467 33.967 32.500 -0.000 0.000 1.060 125 K HN 0.021 nan 8.250 nan 0.000 0.448 126 T N -2.391 112.160 114.554 -0.005 0.000 3.014 126 T HA -0.021 4.326 4.350 -0.004 0.000 0.263 126 T C 0.722 175.434 174.700 0.020 0.000 1.078 126 T CA 0.530 62.632 62.100 0.003 0.000 1.135 126 T CB 0.124 68.988 68.868 -0.007 0.000 0.895 126 T HN 0.410 nan 8.240 nan 0.000 0.480 127 T N 1.920 116.487 114.554 0.022 0.000 2.833 127 T HA 0.649 4.997 4.350 -0.004 0.000 0.297 127 T C -1.242 173.485 174.700 0.044 0.000 1.015 127 T CA -0.549 61.573 62.100 0.036 0.000 0.963 127 T CB 1.762 70.645 68.868 0.026 0.000 0.955 127 T HN 0.182 nan 8.240 nan 0.000 0.449 128 V N 4.432 124.386 119.914 0.067 0.000 2.628 128 V HA 0.769 4.887 4.120 -0.004 0.000 0.306 128 V C 0.275 176.420 176.094 0.085 0.000 1.045 128 V CA -0.591 61.744 62.300 0.059 0.000 0.905 128 V CB 2.110 33.961 31.823 0.046 0.000 0.997 128 V HN 1.011 nan 8.190 nan 0.000 0.436 129 T N 3.651 118.233 114.554 0.045 0.000 2.910 129 T HA 0.530 4.878 4.350 -0.004 0.000 0.293 129 T C 1.222 175.988 174.700 0.110 0.000 1.015 129 T CA 0.140 62.261 62.100 0.036 0.000 1.094 129 T CB 1.556 70.447 68.868 0.039 0.000 0.968 129 T HN 1.208 nan 8.240 nan 0.000 0.521 130 A N 1.103 123.978 122.820 0.090 0.000 1.972 130 A HA -0.114 4.204 4.320 -0.004 0.000 0.219 130 A C 2.393 180.258 177.584 0.468 0.000 1.169 130 A CA 1.801 53.992 52.037 0.256 0.000 0.635 130 A CB -1.048 17.968 19.000 0.027 0.000 0.810 130 A HN 1.009 nan 8.150 nan 0.000 0.446 131 Q N -0.227 119.697 119.800 0.206 0.000 2.061 131 Q HA -0.267 4.071 4.340 -0.004 0.000 0.204 131 Q C 2.064 178.004 176.000 -0.100 0.000 0.984 131 Q CA 2.031 57.699 55.803 -0.224 0.000 0.846 131 Q CB -0.230 28.192 28.738 -0.527 0.000 0.902 131 Q HN 0.805 nan 8.270 nan 0.000 0.421 132 E N -0.231 119.934 120.200 -0.060 0.000 2.058 132 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 132 E C 1.895 178.370 176.600 -0.209 0.000 0.997 132 E CA 1.373 57.565 56.400 -0.347 0.000 0.801 132 E CB -0.030 29.235 29.700 -0.725 0.000 0.746 132 E HN 0.425 nan 8.360 nan 0.000 0.450 133 I N 1.676 122.269 120.570 0.037 0.000 2.252 133 I HA -0.195 3.973 4.170 -0.004 0.000 0.245 133 I C 2.221 178.458 176.117 0.201 0.000 1.102 133 I CA 1.309 62.696 61.300 0.145 0.000 1.385 133 I CB -1.332 36.892 38.000 0.373 0.000 1.064 133 I HN 0.235 nan 8.210 nan 0.000 0.414 134 D N 1.148 121.744 120.400 0.327 0.000 2.097 134 D HA -0.163 4.475 4.640 -0.004 0.000 0.195 134 D C 2.364 178.761 176.300 0.162 0.000 0.989 134 D CA 1.224 55.384 54.000 0.267 0.000 0.827 134 D CB -0.080 40.842 40.800 0.203 0.000 0.966 134 D HN 0.248 nan 8.370 nan 0.000 0.456 135 L N -0.081 121.242 121.223 0.167 0.000 2.083 135 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 135 L C 2.549 179.549 176.870 0.217 0.000 1.083 135 L CA 1.126 56.109 54.840 0.238 0.000 0.752 135 L CB -0.271 41.962 42.059 0.288 0.000 0.899 135 L HN 0.010 nan 8.230 nan 0.000 0.433 136 K N -0.561 119.940 120.400 0.169 0.000 2.062 136 K HA -0.102 4.216 4.320 -0.004 0.000 0.205 136 K C 2.068 178.762 176.600 0.157 0.000 1.051 136 K CA 1.001 57.374 56.287 0.143 0.000 0.941 136 K CB -0.160 32.371 32.500 0.051 0.000 0.719 136 K HN 0.066 nan 8.250 nan 0.000 0.440 137 V N 1.708 121.706 119.914 0.140 0.000 2.295 137 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 137 V C 2.236 178.427 176.094 0.160 0.000 1.049 137 V CA 1.700 64.110 62.300 0.183 0.000 1.024 137 V CB -0.448 31.442 31.823 0.111 0.000 0.648 137 V HN 0.291 nan 8.190 nan 0.000 0.447 138 R N -0.029 120.512 120.500 0.069 0.000 2.092 138 R HA -0.174 4.164 4.340 -0.004 0.000 0.231 138 R C 2.406 178.729 176.300 0.039 0.000 1.119 138 R CA 1.466 57.548 56.100 -0.030 0.000 0.970 138 R CB -0.368 29.848 30.300 -0.140 0.000 0.864 138 R HN 0.477 nan 8.270 nan 0.000 0.440 139 K N 0.613 121.095 120.400 0.137 0.000 2.063 139 K HA -0.194 4.124 4.320 -0.004 0.000 0.208 139 K C 1.982 178.667 176.600 0.141 0.000 1.048 139 K CA 1.481 57.858 56.287 0.150 0.000 0.928 139 K CB -0.218 32.385 32.500 0.172 0.000 0.713 139 K HN 0.063 nan 8.250 nan 0.000 0.442 140 F N 1.674 121.641 119.950 0.029 0.000 2.102 140 F HA -0.130 4.394 4.527 -0.004 0.000 0.298 140 F C 1.577 177.394 175.800 0.027 0.000 1.105 140 F CA 1.334 59.345 58.000 0.019 0.000 1.239 140 F CB -0.425 38.586 39.000 0.019 0.000 0.991 140 F HN -0.033 nan 8.300 nan 0.000 0.474 141 L N -0.028 120.937 121.223 -0.430 0.000 2.141 141 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 141 L C 2.549 179.247 176.870 -0.287 0.000 1.094 141 L CA 1.212 55.751 54.840 -0.502 0.000 0.763 141 L CB -0.635 41.226 42.059 -0.329 0.000 0.908 141 L HN 0.213 nan 8.230 nan 0.000 0.437 142 I N -0.191 120.267 120.570 -0.186 0.000 2.252 142 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 142 I C 2.710 178.784 176.117 -0.071 0.000 1.102 142 I CA 1.174 62.416 61.300 -0.097 0.000 1.385 142 I CB -0.346 37.660 38.000 0.010 0.000 1.064 142 I HN 0.173 nan 8.210 nan 0.000 0.414 143 A N -0.367 122.413 122.820 -0.067 0.000 2.016 143 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 143 A C 2.115 179.625 177.584 -0.124 0.000 1.162 143 A CA 1.183 53.190 52.037 -0.050 0.000 0.662 143 A CB -0.169 18.839 19.000 0.014 0.000 0.812 143 A HN 0.497 nan 8.150 nan 0.000 0.450 144 Q N -2.075 117.562 119.800 -0.273 0.000 2.245 144 Q HA 0.133 4.471 4.340 -0.004 0.000 0.236 144 Q C -0.218 175.318 176.000 -0.774 0.000 0.842 144 Q CA 0.098 55.619 55.803 -0.470 0.000 0.945 144 Q CB 0.647 29.107 28.738 -0.464 0.000 1.122 144 Q HN 0.729 nan 8.270 nan 0.000 0.506 145 H N 0.336 119.278 119.070 -0.214 0.000 2.651 145 H HA 0.209 4.763 4.556 -0.003 0.000 0.241 145 H C -0.286 175.067 175.328 0.043 0.000 1.225 145 H CA -0.043 55.942 56.048 -0.105 0.000 0.942 145 H CB 0.566 30.208 29.762 -0.201 0.000 1.996 145 H HN 0.225 nan 8.280 nan 0.000 0.600 146 Q N -0.031 119.792 119.800 0.039 0.000 2.422 146 Q HA -0.223 4.115 4.340 -0.004 0.000 0.245 146 Q C 0.162 176.200 176.000 0.063 0.000 0.922 146 Q CA 0.372 56.180 55.803 0.008 0.000 1.192 146 Q CB -1.159 27.518 28.738 -0.102 0.000 1.641 146 Q HN 0.242 nan 8.270 nan 0.000 0.552 147 L N 0.356 121.627 121.223 0.080 0.000 2.513 147 L HA -0.028 4.310 4.340 -0.004 0.000 0.272 147 L C 0.417 177.205 176.870 -0.136 0.000 1.187 147 L CA 1.153 55.952 54.840 -0.068 0.000 0.895 147 L CB -0.437 41.341 42.059 -0.469 0.000 1.147 147 L HN 0.313 nan 8.230 nan 0.000 0.483 148 Y N 1.467 121.872 120.300 0.176 0.000 4.798 148 Y HA -0.325 4.223 4.550 -0.004 0.000 0.237 148 Y C 1.157 177.101 175.900 0.075 0.000 1.017 148 Y CA 0.263 58.431 58.100 0.114 0.000 2.010 148 Y CB -2.095 36.401 38.460 0.060 0.000 1.582 148 Y HN 0.780 nan 8.280 nan 0.000 0.621 149 S N 0.522 116.311 115.700 0.147 0.000 2.579 149 S HA 0.196 4.663 4.470 -0.004 0.000 0.275 149 S C 1.347 175.983 174.600 0.061 0.000 1.345 149 S CA -0.188 58.055 58.200 0.071 0.000 1.031 149 S CB 1.725 64.922 63.200 -0.004 0.000 0.892 149 S HN 0.499 nan 8.310 nan 0.000 0.529 150 S N 1.662 117.389 115.700 0.045 0.000 2.402 150 S HA -0.019 4.449 4.470 -0.004 0.000 0.233 150 S C 1.309 175.918 174.600 0.016 0.000 1.030 150 S CA 0.732 58.953 58.200 0.036 0.000 1.003 150 S CB -1.026 62.190 63.200 0.027 0.000 0.813 150 S HN 1.238 nan 8.310 nan 0.000 0.477 151 G N 0.798 109.593 108.800 -0.008 0.000 4.291 151 G HA2 0.440 4.397 3.960 -0.004 0.000 0.304 151 G HA3 0.440 4.397 3.960 -0.004 0.000 0.304 151 G C -0.305 174.554 174.900 -0.069 0.000 1.264 151 G CA -0.226 44.858 45.100 -0.026 0.000 1.039 151 G HN 0.464 nan 8.290 nan 0.000 0.578 152 S N 0.080 115.733 115.700 -0.079 0.000 2.525 152 S HA 0.394 4.862 4.470 -0.004 0.000 0.278 152 S C 1.635 176.153 174.600 -0.137 0.000 1.234 152 S CA 0.145 58.223 58.200 -0.204 0.000 1.058 152 S CB 1.253 64.310 63.200 -0.238 0.000 0.983 152 S HN 0.450 nan 8.310 nan 0.000 0.495 153 S N 4.065 119.651 115.700 -0.191 0.000 2.593 153 S HA 0.168 4.636 4.470 -0.004 0.000 0.217 153 S C 0.298 174.929 174.600 0.053 0.000 0.966 153 S CA -0.444 57.726 58.200 -0.050 0.000 0.914 153 S CB -0.538 62.647 63.200 -0.024 0.000 0.776 153 S HN 0.773 nan 8.310 nan 0.000 0.523 154 Y N 2.942 123.254 120.300 0.019 0.000 2.702 154 Y HA 0.064 4.613 4.550 -0.003 0.000 0.336 154 Y C 1.677 177.421 175.900 -0.260 0.000 1.235 154 Y CA -0.082 57.984 58.100 -0.056 0.000 1.492 154 Y CB 0.556 39.092 38.460 0.127 0.000 1.308 154 Y HN 0.357 nan 8.280 nan 0.000 0.589 155 K N -0.667 119.519 120.400 -0.357 0.000 2.538 155 K HA 0.247 4.564 4.320 -0.004 0.000 0.215 155 K C -0.233 175.804 176.600 -0.938 0.000 1.345 155 K CA 0.114 56.072 56.287 -0.549 0.000 0.985 155 K CB 0.735 33.106 32.500 -0.216 0.000 1.116 155 K HN 0.459 nan 8.250 nan 0.000 0.582 156 S N -0.531 114.638 115.700 -0.885 0.000 2.607 156 S HA 0.851 5.319 4.470 -0.004 0.000 0.273 156 S C -0.423 174.113 174.600 -0.107 0.000 1.148 156 S CA -0.342 57.573 58.200 -0.474 0.000 0.833 156 S CB 2.176 65.279 63.200 -0.161 0.000 1.130 156 S HN 0.431 nan 8.310 nan 0.000 0.470 157 G N -0.019 108.928 108.800 0.246 0.000 2.355 157 G HA2 0.578 4.536 3.960 -0.004 0.000 0.296 157 G HA3 0.578 4.536 3.960 -0.004 0.000 0.296 157 G C -1.959 173.082 174.900 0.236 0.000 1.507 157 G CA -0.883 44.372 45.100 0.259 0.000 0.823 157 G HN 0.832 nan 8.290 nan 0.000 0.569 158 R N -0.311 120.280 120.500 0.151 0.000 2.604 158 R HA 0.614 4.952 4.340 -0.004 0.000 0.270 158 R C -1.991 174.379 176.300 0.117 0.000 1.052 158 R CA -0.871 55.312 56.100 0.138 0.000 0.902 158 R CB 1.935 32.291 30.300 0.094 0.000 1.233 158 R HN 0.845 nan 8.270 nan 0.000 0.455 159 L N 4.423 125.733 121.223 0.146 0.000 2.280 159 L HA 0.541 4.879 4.340 -0.004 0.000 0.287 159 L C -1.594 175.317 176.870 0.068 0.000 1.023 159 L CA -0.330 54.566 54.840 0.094 0.000 0.819 159 L CB 1.793 43.944 42.059 0.153 0.000 1.212 159 L HN 0.373 nan 8.230 nan 0.000 0.420 160 V N 5.772 125.681 119.914 -0.008 0.000 2.459 160 V HA 0.415 4.533 4.120 -0.004 0.000 0.295 160 V C -0.484 175.565 176.094 -0.075 0.000 1.029 160 V CA -0.316 62.001 62.300 0.028 0.000 0.874 160 V CB 1.399 33.234 31.823 0.020 0.000 0.985 160 V HN 0.527 nan 8.190 nan 0.000 0.438 161 F N 3.311 123.266 119.950 0.008 0.000 2.368 161 F HA 0.312 4.836 4.527 -0.004 0.000 0.362 161 F C 0.790 176.537 175.800 -0.089 0.000 1.137 161 F CA -0.245 57.691 58.000 -0.108 0.000 1.161 161 F CB 0.011 38.854 39.000 -0.261 0.000 1.265 161 F HN 0.540 nan 8.300 nan 0.000 0.530 162 H N 2.944 121.898 119.070 -0.193 0.000 3.014 162 H HA 0.177 4.730 4.556 -0.004 0.000 0.266 162 H C 0.265 175.443 175.328 -0.251 0.000 1.455 162 H CA -0.761 55.124 56.048 -0.271 0.000 1.402 162 H CB 0.182 29.582 29.762 -0.603 0.000 1.626 162 H HN 0.662 nan 8.280 nan 0.000 0.520 163 T N 0.984 115.607 114.554 0.115 0.000 2.898 163 T HA -0.066 4.281 4.350 -0.004 0.000 0.301 163 T C 1.166 175.907 174.700 0.069 0.000 1.049 163 T CA -0.776 61.360 62.100 0.059 0.000 1.095 163 T CB 0.808 69.751 68.868 0.125 0.000 0.976 163 T HN 0.724 nan 8.240 nan 0.000 0.539 164 N N -0.449 118.265 118.700 0.023 0.000 2.276 164 N HA 0.074 4.811 4.740 -0.004 0.000 0.212 164 N C -0.018 175.517 175.510 0.043 0.000 1.127 164 N CA -0.394 52.667 53.050 0.017 0.000 0.834 164 N CB 0.055 38.541 38.487 -0.003 0.000 1.014 164 N HN 0.781 nan 8.380 nan 0.000 0.491 165 D N -1.061 119.377 120.400 0.064 0.000 2.538 165 D HA 0.116 4.754 4.640 -0.004 0.000 0.231 165 D C -0.447 175.892 176.300 0.065 0.000 1.229 165 D CA -0.845 53.191 54.000 0.060 0.000 0.828 165 D CB -0.965 39.871 40.800 0.060 0.000 1.035 165 D HN 0.101 nan 8.370 nan 0.000 0.495 166 N N -0.269 118.478 118.700 0.078 0.000 2.713 166 N HA -0.232 4.506 4.740 -0.004 0.000 0.251 166 N C -0.431 175.119 175.510 0.066 0.000 1.117 166 N CA 1.076 54.169 53.050 0.073 0.000 0.770 166 N CB -1.260 37.260 38.487 0.054 0.000 1.137 166 N HN 0.522 nan 8.380 nan 0.000 0.566 167 S N -0.774 114.975 115.700 0.081 0.000 2.614 167 S HA 0.295 4.763 4.470 -0.004 0.000 0.265 167 S C 0.031 174.679 174.600 0.080 0.000 1.303 167 S CA -0.890 57.356 58.200 0.076 0.000 1.000 167 S CB 1.163 64.419 63.200 0.093 0.000 0.935 167 S HN 0.116 nan 8.310 nan 0.000 0.551 168 D N 1.485 121.925 120.400 0.066 0.000 2.525 168 D HA 0.099 4.737 4.640 -0.004 0.000 0.235 168 D C -0.072 176.288 176.300 0.101 0.000 1.137 168 D CA 0.532 54.568 54.000 0.060 0.000 0.868 168 D CB 0.454 41.279 40.800 0.043 0.000 1.180 168 D HN 0.273 nan 8.370 nan 0.000 0.465 169 K N 3.009 123.450 120.400 0.069 0.000 2.363 169 K HA 0.038 4.356 4.320 -0.004 0.000 0.289 169 K C -0.459 176.214 176.600 0.122 0.000 1.063 169 K CA -0.146 56.195 56.287 0.090 0.000 0.967 169 K CB 0.109 32.604 32.500 -0.007 0.000 0.987 169 K HN 0.470 nan 8.250 nan 0.000 0.473 170 Y N 1.826 122.183 120.300 0.095 0.000 2.299 170 Y HA 0.156 4.702 4.550 -0.006 0.000 0.326 170 Y C 0.445 176.401 175.900 0.092 0.000 1.164 170 Y CA 0.342 58.465 58.100 0.037 0.000 1.234 170 Y CB 0.923 39.403 38.460 0.034 0.000 1.219 170 Y HN 0.726 nan 8.280 nan 0.000 0.497 171 S N 3.821 119.194 115.700 -0.545 0.000 2.615 171 S HA 0.671 5.138 4.470 -0.004 0.000 0.269 171 S C -1.650 172.628 174.600 -0.537 0.000 1.161 171 S CA -1.004 57.035 58.200 -0.269 0.000 0.817 171 S CB 1.265 64.415 63.200 -0.083 0.000 1.131 171 S HN 0.498 nan 8.310 nan 0.000 0.467 172 F N 0.865 120.871 119.950 0.093 0.000 2.540 172 F HA 0.442 4.969 4.527 -0.001 0.000 0.317 172 F C -0.140 175.702 175.800 0.069 0.000 1.104 172 F CA -0.750 57.296 58.000 0.077 0.000 0.913 172 F CB 1.799 40.931 39.000 0.219 0.000 1.170 172 F HN 0.665 nan 8.300 nan 0.000 0.450 173 D N 3.696 124.249 120.400 0.255 0.000 2.325 173 D HA 0.163 4.801 4.640 -0.004 0.000 0.251 173 D C 0.818 177.274 176.300 0.260 0.000 1.196 173 D CA 0.116 54.249 54.000 0.221 0.000 0.866 173 D CB 1.141 42.051 40.800 0.183 0.000 1.101 173 D HN 0.577 nan 8.370 nan 0.000 0.476 174 L N 3.084 124.451 121.223 0.241 0.000 2.456 174 L HA -0.062 4.276 4.340 -0.004 0.000 0.224 174 L C 0.816 177.622 176.870 -0.106 0.000 1.148 174 L CA 0.565 55.455 54.840 0.082 0.000 0.825 174 L CB -0.210 41.860 42.059 0.018 0.000 0.937 174 L HN 0.375 nan 8.230 nan 0.000 0.450 175 F N -2.183 117.900 119.950 0.221 0.000 2.850 175 F HA 0.182 4.706 4.527 -0.004 0.000 0.329 175 F C 0.291 176.185 175.800 0.157 0.000 1.182 175 F CA -1.014 57.100 58.000 0.190 0.000 1.270 175 F CB 0.007 39.105 39.000 0.164 0.000 0.979 175 F HN -0.124 nan 8.300 nan 0.000 0.506 176 Y N 1.368 121.748 120.300 0.132 0.000 2.402 176 Y HA 0.353 4.902 4.550 -0.002 0.000 0.333 176 Y C 0.981 176.890 175.900 0.016 0.000 1.076 176 Y CA -0.780 57.360 58.100 0.066 0.000 1.299 176 Y CB 1.127 39.615 38.460 0.046 0.000 1.197 176 Y HN 0.042 nan 8.280 nan 0.000 0.517 177 V N 3.756 123.339 119.914 -0.551 0.000 3.528 177 V HA 0.422 4.540 4.120 -0.004 0.000 0.294 177 V C 1.272 176.936 176.094 -0.716 0.000 1.404 177 V CA 0.314 62.322 62.300 -0.485 0.000 1.065 177 V CB -0.671 31.013 31.823 -0.232 0.000 0.904 177 V HN 1.206 nan 8.190 nan 0.000 0.435 178 G N 1.566 109.514 108.800 -1.421 0.000 2.684 178 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.332 178 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.332 178 G C 0.232 174.755 174.900 -0.628 0.000 1.306 178 G CA 1.371 45.837 45.100 -1.057 0.000 1.002 178 G HN 0.673 nan 8.290 nan 0.000 0.545 179 Y N 2.163 122.337 120.300 -0.209 0.000 2.683 179 Y HA 0.458 5.006 4.550 -0.003 0.000 0.297 179 Y C 1.343 177.165 175.900 -0.129 0.000 1.147 179 Y CA 0.060 58.081 58.100 -0.131 0.000 1.274 179 Y CB 0.303 38.714 38.460 -0.082 0.000 1.143 179 Y HN 0.449 nan 8.280 nan 0.000 0.527 180 R N 1.005 121.460 120.500 -0.075 0.000 3.531 180 R HA -0.184 4.154 4.340 -0.004 0.000 0.280 180 R C -1.326 174.929 176.300 -0.076 0.000 1.130 180 R CA 1.074 57.122 56.100 -0.086 0.000 0.757 180 R CB -2.209 28.066 30.300 -0.043 0.000 1.218 180 R HN 0.529 nan 8.270 nan 0.000 0.454 181 D N -2.048 118.292 120.400 -0.101 0.000 2.596 181 D HA 0.258 4.895 4.640 -0.004 0.000 0.262 181 D C 0.411 176.579 176.300 -0.220 0.000 1.210 181 D CA -1.097 52.842 54.000 -0.101 0.000 0.873 181 D CB 0.717 41.504 40.800 -0.022 0.000 1.408 181 D HN -0.137 nan 8.370 nan 0.000 0.441 182 K N -0.441 119.820 120.400 -0.232 0.000 2.063 182 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 182 K C 1.582 177.985 176.600 -0.329 0.000 1.048 182 K CA 1.224 57.215 56.287 -0.493 0.000 0.928 182 K CB 0.021 32.431 32.500 -0.150 0.000 0.713 182 K HN 0.493 nan 8.250 nan 0.000 0.442 183 E N 1.240 121.375 120.200 -0.108 0.000 2.058 183 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 183 E C 1.984 178.521 176.600 -0.106 0.000 0.997 183 E CA 2.070 58.293 56.400 -0.296 0.000 0.801 183 E CB -0.016 29.466 29.700 -0.364 0.000 0.746 183 E HN 0.304 nan 8.360 nan 0.000 0.450 184 S N 0.073 115.733 115.700 -0.065 0.000 2.387 184 S HA -0.050 4.418 4.470 -0.004 0.000 0.226 184 S C 2.308 176.901 174.600 -0.013 0.000 1.026 184 S CA 0.923 59.119 58.200 -0.006 0.000 0.972 184 S CB -0.527 62.700 63.200 0.045 0.000 0.814 184 S HN 0.285 nan 8.310 nan 0.000 0.477 185 I N 0.213 120.695 120.570 -0.146 0.000 2.353 185 I HA -0.004 4.163 4.170 -0.004 0.000 0.248 185 I C 1.759 177.903 176.117 0.045 0.000 1.119 185 I CA 1.237 62.478 61.300 -0.098 0.000 1.417 185 I CB -0.299 37.503 38.000 -0.329 0.000 1.078 185 I HN 0.267 nan 8.210 nan 0.000 0.421 186 F N 0.592 120.552 119.950 0.016 0.000 2.811 186 F HA 0.004 4.529 4.527 -0.004 0.000 0.301 186 F C 2.280 178.079 175.800 -0.001 0.000 1.151 186 F CA -0.084 57.932 58.000 0.028 0.000 1.412 186 F CB -0.044 39.159 39.000 0.339 0.000 1.113 186 F HN -0.046 nan 8.300 nan 0.000 0.579 187 K N 1.280 121.702 120.400 0.037 0.000 2.360 187 K HA -0.124 4.194 4.320 -0.004 0.000 0.201 187 K C 1.916 178.335 176.600 -0.301 0.000 1.046 187 K CA 1.006 57.035 56.287 -0.432 0.000 0.945 187 K CB -0.008 32.282 32.500 -0.350 0.000 0.750 187 K HN 0.313 nan 8.250 nan 0.000 0.464 188 V N -1.690 118.101 119.914 -0.205 0.000 3.078 188 V HA -0.178 3.939 4.120 -0.004 0.000 0.265 188 V C 1.281 177.432 176.094 0.096 0.000 1.122 188 V CA 1.113 63.344 62.300 -0.116 0.000 1.141 188 V CB -1.060 30.696 31.823 -0.111 0.000 0.735 188 V HN 0.268 nan 8.190 nan 0.000 0.498 189 Y N 0.048 120.480 120.300 0.220 0.000 2.466 189 Y HA 0.249 4.796 4.550 -0.004 0.000 0.272 189 Y C 2.417 178.431 175.900 0.190 0.000 1.169 189 Y CA 0.351 58.609 58.100 0.264 0.000 1.285 189 Y CB 0.086 38.702 38.460 0.260 0.000 1.078 189 Y HN 0.174 nan 8.280 nan 0.000 0.523 190 K N 1.340 121.824 120.400 0.140 0.000 2.281 190 K HA -0.206 4.112 4.320 -0.004 0.000 0.203 190 K C 1.027 177.715 176.600 0.147 0.000 1.046 190 K CA 1.828 58.158 56.287 0.072 0.000 0.938 190 K CB -0.059 32.278 32.500 -0.272 0.000 0.737 190 K HN 0.413 nan 8.250 nan 0.000 0.458 191 D N -0.534 119.960 120.400 0.155 0.000 2.363 191 D HA -0.143 4.495 4.640 -0.004 0.000 0.220 191 D C 0.217 176.599 176.300 0.137 0.000 0.994 191 D CA 0.333 54.418 54.000 0.141 0.000 0.890 191 D CB -0.523 40.353 40.800 0.127 0.000 0.906 191 D HN 0.186 nan 8.370 nan 0.000 0.530 192 N N -0.386 118.413 118.700 0.166 0.000 2.708 192 N HA -0.264 4.474 4.740 -0.004 0.000 0.249 192 N C -0.735 174.781 175.510 0.010 0.000 1.097 192 N CA 0.845 53.972 53.050 0.129 0.000 0.710 192 N CB -1.122 37.463 38.487 0.163 0.000 1.032 192 N HN 0.306 nan 8.380 nan 0.000 0.551 193 K N 0.557 120.906 120.400 -0.085 0.000 2.511 193 K HA 0.196 4.514 4.320 -0.004 0.000 0.280 193 K C -0.219 176.096 176.600 -0.475 0.000 1.008 193 K CA 0.658 56.697 56.287 -0.412 0.000 1.050 193 K CB 0.261 32.259 32.500 -0.837 0.000 0.889 193 K HN 0.357 nan 8.250 nan 0.000 0.484 194 S N 2.840 118.191 115.700 -0.581 0.000 2.627 194 S HA 0.795 5.263 4.470 -0.004 0.000 0.283 194 S C -1.024 173.162 174.600 -0.688 0.000 1.127 194 S CA -0.999 56.929 58.200 -0.453 0.000 0.863 194 S CB 0.778 63.887 63.200 -0.151 0.000 1.121 194 S HN 0.333 nan 8.310 nan 0.000 0.479 195 F N 0.804 120.679 119.950 -0.124 0.000 2.588 195 F HA 0.512 5.036 4.527 -0.005 0.000 0.314 195 F C 0.240 176.014 175.800 -0.044 0.000 1.069 195 F CA -0.974 56.972 58.000 -0.090 0.000 0.931 195 F CB 1.527 40.480 39.000 -0.079 0.000 1.260 195 F HN 0.680 nan 8.300 nan 0.000 0.465 196 N N 1.929 120.732 118.700 0.172 0.000 2.458 196 N HA 0.052 4.790 4.740 -0.004 0.000 0.270 196 N C 0.931 176.503 175.510 0.103 0.000 1.102 196 N CA -0.003 53.104 53.050 0.094 0.000 0.967 196 N CB 1.034 39.557 38.487 0.060 0.000 1.078 196 N HN 0.780 nan 8.380 nan 0.000 0.471 197 I N 3.235 123.846 120.570 0.069 0.000 2.315 197 I HA -0.250 3.918 4.170 -0.004 0.000 0.251 197 I C 1.158 177.294 176.117 0.031 0.000 1.125 197 I CA 1.553 62.881 61.300 0.046 0.000 1.392 197 I CB -0.117 37.899 38.000 0.026 0.000 1.065 197 I HN 0.559 nan 8.210 nan 0.000 0.424 198 D N 0.228 120.647 120.400 0.031 0.000 2.348 198 D HA -0.088 4.550 4.640 -0.004 0.000 0.216 198 D C 1.689 178.005 176.300 0.027 0.000 0.970 198 D CA 0.534 54.547 54.000 0.023 0.000 0.889 198 D CB -0.018 40.794 40.800 0.020 0.000 0.912 198 D HN 0.377 nan 8.370 nan 0.000 0.524 199 K N 0.249 120.675 120.400 0.044 0.000 2.361 199 K HA 0.188 4.506 4.320 -0.004 0.000 0.194 199 K C 0.857 177.469 176.600 0.021 0.000 1.032 199 K CA -0.091 56.227 56.287 0.052 0.000 1.048 199 K CB 1.077 33.637 32.500 0.101 0.000 0.842 199 K HN 0.204 nan 8.250 nan 0.000 0.526 200 I N 1.352 121.912 120.570 -0.017 0.000 2.291 200 I HA 0.058 4.226 4.170 -0.004 0.000 0.292 200 I C 1.463 177.544 176.117 -0.060 0.000 1.064 200 I CA -0.309 60.939 61.300 -0.087 0.000 1.269 200 I CB 1.368 39.291 38.000 -0.128 0.000 1.418 200 I HN 0.080 nan 8.210 nan 0.000 0.485 201 G N 6.197 114.945 108.800 -0.086 0.000 2.404 201 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.214 201 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.214 201 G C 0.545 175.472 174.900 0.045 0.000 1.189 201 G CA 0.636 45.715 45.100 -0.035 0.000 0.789 201 G HN 0.741 nan 8.290 nan 0.000 0.533 202 H N -2.303 116.729 119.070 -0.062 0.000 2.917 202 H HA 0.428 4.982 4.556 -0.003 0.000 0.299 202 H C -1.834 173.468 175.328 -0.043 0.000 1.418 202 H CA -1.121 54.894 56.048 -0.055 0.000 1.138 202 H CB 0.315 30.048 29.762 -0.048 0.000 1.830 202 H HN 0.060 nan 8.280 nan 0.000 0.514 203 L N 1.356 122.593 121.223 0.022 0.000 2.322 203 L HA 0.371 4.709 4.340 -0.004 0.000 0.281 203 L C -0.635 176.299 176.870 0.106 0.000 1.014 203 L CA -0.764 54.019 54.840 -0.095 0.000 0.815 203 L CB 1.608 43.544 42.059 -0.206 0.000 1.247 203 L HN 0.453 nan 8.230 nan 0.000 0.421 204 D N 4.503 124.978 120.400 0.124 0.000 2.303 204 D HA 0.546 5.183 4.640 -0.004 0.000 0.236 204 D C -0.456 175.964 176.300 0.199 0.000 1.068 204 D CA -0.040 54.144 54.000 0.307 0.000 0.830 204 D CB 2.489 43.517 40.800 0.381 0.000 1.109 204 D HN 0.266 nan 8.370 nan 0.000 0.496 205 I N 2.087 122.792 120.570 0.226 0.000 2.465 205 I HA 0.230 4.398 4.170 -0.004 0.000 0.291 205 I C 0.093 176.350 176.117 0.233 0.000 1.014 205 I CA -0.767 60.622 61.300 0.149 0.000 1.093 205 I CB 1.918 39.948 38.000 0.051 0.000 1.267 205 I HN 0.247 nan 8.210 nan 0.000 0.431 206 E N 7.499 127.793 120.200 0.157 0.000 2.248 206 E HA 0.749 5.096 4.350 -0.004 0.000 0.267 206 E C -1.506 175.116 176.600 0.037 0.000 0.877 206 E CA -0.763 55.716 56.400 0.132 0.000 0.759 206 E CB 2.863 32.615 29.700 0.088 0.000 1.182 206 E HN 0.490 nan 8.360 nan 0.000 0.418 207 I N 2.209 122.752 120.570 -0.045 0.000 2.569 207 I HA 0.391 4.559 4.170 -0.004 0.000 0.290 207 I C -1.028 174.970 176.117 -0.197 0.000 1.088 207 I CA -0.804 60.397 61.300 -0.166 0.000 1.047 207 I CB 2.051 39.785 38.000 -0.443 0.000 1.237 207 I HN 0.530 nan 8.210 nan 0.000 0.421 208 D N 3.618 123.916 120.400 -0.170 0.000 2.661 208 D HA 0.473 5.111 4.640 -0.004 0.000 0.228 208 D C -1.023 175.242 176.300 -0.058 0.000 1.183 208 D CA -0.396 53.548 54.000 -0.093 0.000 0.844 208 D CB 2.567 43.330 40.800 -0.062 0.000 1.555 208 D HN 0.332 nan 8.370 nan 0.000 0.453 209 S N 0.000 115.718 115.700 0.029 0.000 2.498 209 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 209 S CA 0.000 58.230 58.200 0.050 0.000 1.107 209 S CB 0.000 63.271 63.200 0.118 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517