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 1ty2_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSDSENIKDV KLQLNYAYEI IPVDYTNCNI DYLTTHDFYI DISSYKKKNF DATA SEQUENCE SVDSEVESYI TTKFTKNQKV NIFGLPYIFT RYDVYYIYGG VTPSVNSNXX DATA SEQUENCE XXKIVGNLLI DGVQQKTLIN PIKIDKPIFT IQEFDFKIRQ YLMQTYKIYD DATA SEQUENCE PNSPYIKGQL EIAINGNKHE SFNLYDATSS STRSDIFKKY KDNKTINMKD DATA SEQUENCE FSHFDIYLWT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 S N 0.556 116.262 115.700 0.009 0.000 2.542 2 S HA 0.449 4.919 4.470 0.001 0.000 0.276 2 S C -1.890 172.715 174.600 0.009 0.000 1.148 2 S CA -0.797 57.409 58.200 0.011 0.000 0.886 2 S CB 1.923 65.132 63.200 0.014 0.000 1.109 2 S HN 0.328 nan 8.310 nan 0.000 0.458 3 D N 0.493 120.899 120.400 0.009 0.000 2.661 3 D HA 0.442 5.083 4.640 0.001 0.000 0.228 3 D C -0.578 175.727 176.300 0.009 0.000 1.183 3 D CA -0.416 53.588 54.000 0.007 0.000 0.844 3 D CB 2.019 42.821 40.800 0.003 0.000 1.555 3 D HN 0.517 nan 8.370 nan 0.000 0.453 4 S N 0.755 116.459 115.700 0.007 0.000 3.521 4 S HA -0.221 4.250 4.470 0.001 0.000 0.362 4 S C 1.183 175.793 174.600 0.017 0.000 1.044 4 S CA 0.925 59.130 58.200 0.009 0.000 1.091 4 S CB -0.916 62.286 63.200 0.004 0.000 0.908 4 S HN 0.545 nan 8.310 nan 0.000 0.473 5 E N 1.621 121.832 120.200 0.019 0.000 2.049 5 E HA -0.188 4.162 4.350 0.001 0.000 0.198 5 E C 1.907 178.526 176.600 0.032 0.000 1.007 5 E CA 1.678 58.093 56.400 0.025 0.000 0.809 5 E CB -0.257 29.456 29.700 0.023 0.000 0.749 5 E HN 0.655 nan 8.360 nan 0.000 0.450 6 N N 0.181 118.898 118.700 0.029 0.000 2.006 6 N HA -0.173 4.567 4.740 0.001 0.000 0.196 6 N C 1.690 177.228 175.510 0.046 0.000 1.057 6 N CA 1.143 54.215 53.050 0.036 0.000 0.853 6 N CB -0.353 38.151 38.487 0.030 0.000 1.051 6 N HN 0.132 nan 8.380 nan 0.000 0.423 7 I N 1.089 121.683 120.570 0.040 0.000 2.229 7 I HA -0.290 3.880 4.170 0.001 0.000 0.250 7 I C 1.744 177.906 176.117 0.075 0.000 1.096 7 I CA 1.656 62.986 61.300 0.051 0.000 1.358 7 I CB -0.275 37.736 38.000 0.017 0.000 1.047 7 I HN 0.212 nan 8.210 nan 0.000 0.422 8 K N -0.065 120.370 120.400 0.058 0.000 2.097 8 K HA -0.134 4.187 4.320 0.001 0.000 0.205 8 K C 1.779 178.417 176.600 0.062 0.000 1.050 8 K CA 1.494 57.818 56.287 0.063 0.000 0.938 8 K CB -0.241 32.286 32.500 0.045 0.000 0.718 8 K HN 0.410 nan 8.250 nan 0.000 0.442 9 D N 0.513 120.949 120.400 0.060 0.000 2.144 9 D HA -0.111 4.530 4.640 0.001 0.000 0.200 9 D C 1.994 178.335 176.300 0.068 0.000 0.978 9 D CA 0.850 54.889 54.000 0.064 0.000 0.833 9 D CB -0.086 40.752 40.800 0.062 0.000 0.961 9 D HN -0.073 nan 8.370 nan 0.000 0.470 10 V N 1.410 121.372 119.914 0.080 0.000 2.261 10 V HA -0.255 3.866 4.120 0.001 0.000 0.246 10 V C 2.357 178.503 176.094 0.086 0.000 1.047 10 V CA 1.669 64.025 62.300 0.094 0.000 1.015 10 V CB -0.336 31.566 31.823 0.132 0.000 0.642 10 V HN 0.148 nan 8.190 nan 0.000 0.446 11 K N -0.317 120.169 120.400 0.142 0.000 2.097 11 K HA -0.126 4.194 4.320 0.001 0.000 0.206 11 K C 2.078 178.667 176.600 -0.018 0.000 1.049 11 K CA 1.292 57.677 56.287 0.163 0.000 0.933 11 K CB -0.314 32.367 32.500 0.301 0.000 0.717 11 K HN 0.359 nan 8.250 nan 0.000 0.442 12 L N 0.973 122.160 121.223 -0.061 0.000 1.989 12 L HA -0.259 4.081 4.340 0.001 0.000 0.211 12 L C 2.606 179.255 176.870 -0.369 0.000 1.071 12 L CA 1.182 55.847 54.840 -0.291 0.000 0.749 12 L CB -0.542 41.423 42.059 -0.157 0.000 0.890 12 L HN 0.249 nan 8.230 nan 0.000 0.431 13 Q N 0.012 119.796 119.800 -0.026 0.000 2.096 13 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 13 Q C 2.336 178.334 176.000 -0.005 0.000 0.982 13 Q CA 1.586 57.464 55.803 0.125 0.000 0.850 13 Q CB -0.532 28.254 28.738 0.080 0.000 0.901 13 Q HN 0.530 nan 8.270 nan 0.000 0.422 14 L N 0.577 121.699 121.223 -0.167 0.000 2.056 14 L HA -0.190 4.151 4.340 0.001 0.000 0.207 14 L C 2.206 178.919 176.870 -0.262 0.000 1.078 14 L CA 1.045 55.671 54.840 -0.358 0.000 0.749 14 L CB -0.446 41.022 42.059 -0.986 0.000 0.901 14 L HN 0.216 nan 8.230 nan 0.000 0.433 15 N N -0.715 117.854 118.700 -0.219 0.000 2.120 15 N HA -0.218 4.522 4.740 0.001 0.000 0.188 15 N C 1.811 177.370 175.510 0.082 0.000 1.024 15 N CA 1.498 54.556 53.050 0.015 0.000 0.852 15 N CB -0.167 38.279 38.487 -0.068 0.000 1.003 15 N HN 0.193 nan 8.380 nan 0.000 0.424 16 Y N 0.615 120.961 120.300 0.077 0.000 2.145 16 Y HA -0.025 4.525 4.550 0.001 0.000 0.286 16 Y C 2.415 178.363 175.900 0.080 0.000 1.145 16 Y CA 1.016 59.160 58.100 0.073 0.000 1.148 16 Y CB -1.094 37.386 38.460 0.033 0.000 0.981 16 Y HN 0.086 nan 8.280 nan 0.000 0.507 17 A N -0.841 122.088 122.820 0.182 0.000 1.877 17 A HA -0.211 4.110 4.320 0.001 0.000 0.216 17 A C 1.768 179.463 177.584 0.185 0.000 1.186 17 A CA 1.726 53.775 52.037 0.020 0.000 0.620 17 A CB -1.244 17.577 19.000 -0.299 0.000 0.822 17 A HN 0.523 nan 8.150 nan 0.000 0.443 18 Y N -0.760 119.761 120.300 0.368 0.000 2.511 18 Y HA 0.198 4.748 4.550 0.001 0.000 0.279 18 Y C 0.846 176.976 175.900 0.384 0.000 1.157 18 Y CA 0.545 58.915 58.100 0.450 0.000 1.300 18 Y CB 0.183 38.877 38.460 0.389 0.000 1.052 18 Y HN 0.294 nan 8.280 nan 0.000 0.529 19 E N 1.535 121.976 120.200 0.401 0.000 1.856 19 E HA 0.350 4.700 4.350 0.001 0.000 0.263 19 E C -1.180 175.589 176.600 0.282 0.000 1.137 19 E CA -0.006 56.575 56.400 0.300 0.000 1.007 19 E CB -0.565 29.274 29.700 0.231 0.000 1.117 19 E HN 0.230 nan 8.360 nan 0.000 0.438 20 I N 2.456 123.221 120.570 0.325 0.000 2.984 20 I HA 0.388 4.559 4.170 0.001 0.000 0.303 20 I C -1.513 174.701 176.117 0.161 0.000 1.381 20 I CA -0.872 60.565 61.300 0.229 0.000 0.988 20 I CB 1.641 39.785 38.000 0.239 0.000 1.307 20 I HN 0.286 nan 8.210 nan 0.000 0.460 21 I N 7.307 127.900 120.570 0.038 0.000 2.395 21 I HA 0.360 4.530 4.170 0.001 0.000 0.289 21 I C -2.016 173.930 176.117 -0.285 0.000 1.023 21 I CA -1.530 59.725 61.300 -0.076 0.000 1.350 21 I CB 1.245 39.193 38.000 -0.088 0.000 1.409 21 I HN 0.445 nan 8.210 nan 0.000 0.507 22 P HA 0.144 nan 4.420 nan 0.000 0.279 22 P C -0.761 176.036 177.300 -0.839 0.000 1.252 22 P CA -0.355 62.233 63.100 -0.854 0.000 0.811 22 P CB 1.408 32.272 31.700 -1.393 0.000 1.035 23 V N 2.643 122.047 119.914 -0.851 0.000 2.389 23 V HA 0.141 4.261 4.120 0.001 0.000 0.264 23 V C 0.277 175.853 176.094 -0.864 0.000 1.049 23 V CA 0.574 62.400 62.300 -0.790 0.000 0.932 23 V CB -0.053 31.407 31.823 -0.604 0.000 1.011 23 V HN 0.584 nan 8.190 nan 0.000 0.475 24 D N 4.885 124.666 120.400 -1.031 0.000 2.473 24 D HA 0.461 5.102 4.640 0.001 0.000 0.253 24 D C -1.440 174.236 176.300 -1.039 0.000 1.233 24 D CA -0.266 53.212 54.000 -0.870 0.000 0.908 24 D CB 0.889 41.252 40.800 -0.729 0.000 1.170 24 D HN 0.361 nan 8.370 nan 0.000 0.558 25 Y N 0.668 120.762 120.300 -0.343 0.000 2.513 25 Y HA 0.425 4.976 4.550 0.001 0.000 0.340 25 Y C 0.384 176.137 175.900 -0.244 0.000 1.055 25 Y CA -0.920 56.891 58.100 -0.483 0.000 1.020 25 Y CB 2.238 40.279 38.460 -0.697 0.000 1.301 25 Y HN 0.195 nan 8.280 nan 0.000 0.453 26 T N -1.274 113.300 114.554 0.033 0.000 2.940 26 T HA 0.449 4.799 4.350 0.001 0.000 0.288 26 T C -0.149 174.682 174.700 0.218 0.000 1.033 26 T CA -0.966 61.208 62.100 0.124 0.000 1.033 26 T CB 1.488 70.432 68.868 0.127 0.000 1.079 26 T HN 0.708 nan 8.240 nan 0.000 0.496 27 N N -0.105 118.688 118.700 0.154 0.000 2.681 27 N HA -0.152 4.588 4.740 0.001 0.000 0.259 27 N C -0.952 174.662 175.510 0.174 0.000 1.066 27 N CA 0.381 53.522 53.050 0.151 0.000 0.717 27 N CB -1.740 36.835 38.487 0.147 0.000 0.885 27 N HN 0.870 nan 8.380 nan 0.000 0.547 28 C N 1.198 120.577 119.300 0.132 0.000 2.435 28 C HA 0.511 4.972 4.460 0.001 0.000 0.333 28 C C 0.726 175.770 174.990 0.089 0.000 1.202 28 C CA -1.290 57.798 59.018 0.117 0.000 1.830 28 C CB 1.316 29.097 27.740 0.068 0.000 2.326 28 C HN 0.621 nan 8.230 nan 0.000 0.507 29 N N 1.564 120.317 118.700 0.089 0.000 2.514 29 N HA 0.294 5.034 4.740 0.001 0.000 0.277 29 N C -0.890 174.680 175.510 0.101 0.000 1.126 29 N CA -0.131 52.974 53.050 0.091 0.000 0.978 29 N CB 0.567 39.105 38.487 0.084 0.000 1.106 29 N HN 0.628 nan 8.380 nan 0.000 0.461 30 I N 3.545 124.187 120.570 0.121 0.000 2.347 30 I HA -0.011 4.160 4.170 0.001 0.000 0.294 30 I C 0.772 176.989 176.117 0.166 0.000 1.090 30 I CA -0.402 60.991 61.300 0.155 0.000 1.314 30 I CB 0.663 38.776 38.000 0.189 0.000 1.423 30 I HN 0.477 nan 8.210 nan 0.000 0.503 31 D N 4.748 125.263 120.400 0.191 0.000 2.149 31 D HA -0.077 4.563 4.640 0.001 0.000 0.201 31 D C -0.315 176.165 176.300 0.301 0.000 0.972 31 D CA 1.616 55.736 54.000 0.201 0.000 0.835 31 D CB 0.233 41.135 40.800 0.170 0.000 0.966 31 D HN 0.429 nan 8.370 nan 0.000 0.476 32 Y N -0.957 119.453 120.300 0.184 0.000 2.592 32 Y HA 0.420 4.970 4.550 0.001 0.000 0.334 32 Y C -1.845 174.198 175.900 0.238 0.000 1.136 32 Y CA -0.985 57.229 58.100 0.190 0.000 1.042 32 Y CB 1.160 39.717 38.460 0.160 0.000 1.325 32 Y HN -0.307 nan 8.280 nan 0.000 0.457 33 L N 4.432 125.420 121.223 -0.392 0.000 2.410 33 L HA 0.697 5.038 4.340 0.001 0.000 0.270 33 L C -0.285 176.374 176.870 -0.351 0.000 0.983 33 L CA -0.642 54.032 54.840 -0.277 0.000 0.822 33 L CB 2.426 44.327 42.059 -0.263 0.000 1.285 33 L HN 0.841 nan 8.230 nan 0.000 0.409 34 T N -3.522 110.975 114.554 -0.094 0.000 2.768 34 T HA 0.253 4.604 4.350 0.001 0.000 0.268 34 T C 1.208 175.842 174.700 -0.110 0.000 0.969 34 T CA 0.191 62.299 62.100 0.013 0.000 1.008 34 T CB 1.267 70.283 68.868 0.246 0.000 1.371 34 T HN 0.665 nan 8.240 nan 0.000 0.587 35 T N -1.236 113.278 114.554 -0.068 0.000 2.788 35 T HA -0.127 4.223 4.350 0.001 0.000 0.268 35 T C 1.015 175.397 174.700 -0.529 0.000 1.044 35 T CA 1.610 63.552 62.100 -0.262 0.000 1.139 35 T CB -0.640 68.126 68.868 -0.169 0.000 0.867 35 T HN 0.833 nan 8.240 nan 0.000 0.454 36 H N 0.101 119.103 119.070 -0.113 0.000 3.052 36 H HA 0.512 5.069 4.556 0.001 0.000 0.257 36 H C -1.040 174.221 175.328 -0.112 0.000 1.193 36 H CA -0.844 55.139 56.048 -0.109 0.000 1.072 36 H CB 0.521 30.253 29.762 -0.051 0.000 1.685 36 H HN 0.401 nan 8.280 nan 0.000 0.630 37 D N -0.324 120.010 120.400 -0.110 0.000 2.819 37 D HA 0.335 4.976 4.640 0.001 0.000 0.232 37 D C -1.020 175.014 176.300 -0.443 0.000 1.160 37 D CA -0.486 53.371 54.000 -0.237 0.000 0.858 37 D CB 1.927 42.548 40.800 -0.298 0.000 1.610 37 D HN -0.051 nan 8.370 nan 0.000 0.481 38 F N 1.444 121.158 119.950 -0.393 0.000 2.436 38 F HA 0.440 4.967 4.527 0.001 0.000 0.340 38 F C -0.533 174.972 175.800 -0.490 0.000 1.113 38 F CA -0.570 57.237 58.000 -0.321 0.000 1.022 38 F CB 0.981 39.835 39.000 -0.244 0.000 1.128 38 F HN 0.253 nan 8.300 nan 0.000 0.466 39 Y N 4.609 125.050 120.300 0.235 0.000 2.464 39 Y HA 0.448 4.998 4.550 0.001 0.000 0.326 39 Y C -0.534 175.443 175.900 0.127 0.000 0.969 39 Y CA -1.083 57.111 58.100 0.156 0.000 1.270 39 Y CB 0.570 39.129 38.460 0.165 0.000 1.103 39 Y HN 0.199 nan 8.280 nan 0.000 0.491 40 I N 2.375 123.046 120.570 0.169 0.000 2.377 40 I HA 0.201 4.371 4.170 0.001 0.000 0.293 40 I C -0.126 176.040 176.117 0.082 0.000 0.987 40 I CA -1.052 60.309 61.300 0.103 0.000 1.185 40 I CB 1.572 39.584 38.000 0.021 0.000 1.341 40 I HN 0.501 nan 8.210 nan 0.000 0.455 41 D N 6.128 126.574 120.400 0.077 0.000 2.277 41 D HA 0.420 5.061 4.640 0.001 0.000 0.249 41 D C 0.588 176.910 176.300 0.036 0.000 1.134 41 D CA -0.218 53.818 54.000 0.060 0.000 0.863 41 D CB 0.836 41.674 40.800 0.064 0.000 1.143 41 D HN 0.536 nan 8.370 nan 0.000 0.458 42 I N 0.307 120.882 120.570 0.009 0.000 3.817 42 I HA 0.247 4.418 4.170 0.001 0.000 0.325 42 I C 0.842 176.965 176.117 0.010 0.000 1.550 42 I CA -0.548 60.712 61.300 -0.067 0.000 1.100 42 I CB 0.550 38.271 38.000 -0.464 0.000 1.216 42 I HN 0.071 nan 8.210 nan 0.000 0.481 43 S N 1.885 117.620 115.700 0.058 0.000 2.383 43 S HA -0.201 4.269 4.470 0.001 0.000 0.229 43 S C 2.230 176.851 174.600 0.035 0.000 1.030 43 S CA 2.203 60.442 58.200 0.065 0.000 1.002 43 S CB -0.251 62.979 63.200 0.050 0.000 0.829 43 S HN 0.832 nan 8.310 nan 0.000 0.467 44 S N 0.480 116.189 115.700 0.014 0.000 2.382 44 S HA -0.119 4.351 4.470 0.001 0.000 0.228 44 S C 1.635 176.169 174.600 -0.111 0.000 1.027 44 S CA 0.959 59.120 58.200 -0.065 0.000 0.991 44 S CB -0.732 62.392 63.200 -0.126 0.000 0.823 44 S HN 0.559 nan 8.310 nan 0.000 0.469 45 Y N 1.932 122.183 120.300 -0.081 0.000 2.153 45 Y HA 0.164 4.714 4.550 0.001 0.000 0.289 45 Y C 2.578 178.433 175.900 -0.075 0.000 1.127 45 Y CA 1.067 59.125 58.100 -0.070 0.000 1.131 45 Y CB -0.106 38.261 38.460 -0.155 0.000 0.995 45 Y HN 0.090 nan 8.280 nan 0.000 0.505 46 K N 0.698 121.118 120.400 0.034 0.000 2.504 46 K HA -0.021 4.300 4.320 0.001 0.000 0.195 46 K C 1.133 177.749 176.600 0.028 0.000 1.036 46 K CA 1.043 57.311 56.287 -0.031 0.000 0.984 46 K CB -0.692 31.728 32.500 -0.134 0.000 0.788 46 K HN 0.296 nan 8.250 nan 0.000 0.488 47 K N 0.008 120.424 120.400 0.026 0.000 3.016 47 K HA -0.232 4.088 4.320 0.001 0.000 0.262 47 K C 0.170 176.794 176.600 0.040 0.000 1.043 47 K CA 2.134 58.434 56.287 0.021 0.000 0.761 47 K CB -2.787 29.722 32.500 0.015 0.000 1.230 47 K HN 0.715 nan 8.250 nan 0.000 0.485 48 K N -0.260 120.180 120.400 0.066 0.000 2.658 48 K HA 0.638 4.959 4.320 0.001 0.000 0.293 48 K C -0.843 175.817 176.600 0.100 0.000 1.026 48 K CA -0.246 56.090 56.287 0.081 0.000 0.871 48 K CB 0.279 32.847 32.500 0.112 0.000 1.524 48 K HN 0.531 nan 8.250 nan 0.000 0.400 49 N N 0.938 119.671 118.700 0.054 0.000 2.423 49 N HA 0.320 5.060 4.740 0.001 0.000 0.275 49 N C -1.181 174.334 175.510 0.009 0.000 1.283 49 N CA 0.577 53.635 53.050 0.015 0.000 0.932 49 N CB -0.310 38.154 38.487 -0.039 0.000 1.185 49 N HN 0.484 nan 8.380 nan 0.000 0.483 50 F N 0.513 120.414 119.950 -0.083 0.000 2.596 50 F HA 0.301 4.828 4.527 0.001 0.000 0.311 50 F C -0.318 175.406 175.800 -0.128 0.000 1.116 50 F CA -0.616 57.305 58.000 -0.131 0.000 0.957 50 F CB 1.513 40.417 39.000 -0.160 0.000 1.250 50 F HN 0.343 nan 8.300 nan 0.000 0.444 51 S N 2.587 118.329 115.700 0.071 0.000 2.661 51 S HA 0.909 5.380 4.470 0.001 0.000 0.285 51 S C -1.830 172.812 174.600 0.071 0.000 1.138 51 S CA -0.836 57.403 58.200 0.065 0.000 0.855 51 S CB 2.003 65.207 63.200 0.008 0.000 1.136 51 S HN 0.417 nan 8.310 nan 0.000 0.484 52 V N 1.818 121.766 119.914 0.057 0.000 2.487 52 V HA 0.517 4.638 4.120 0.001 0.000 0.298 52 V C -1.121 174.965 176.094 -0.014 0.000 1.028 52 V CA -0.542 61.777 62.300 0.031 0.000 0.860 52 V CB 1.602 33.452 31.823 0.045 0.000 0.991 52 V HN 1.007 nan 8.190 nan 0.000 0.427 53 D N 3.467 123.805 120.400 -0.103 0.000 2.427 53 D HA 0.255 4.896 4.640 0.001 0.000 0.226 53 D C -0.443 175.862 176.300 0.008 0.000 1.076 53 D CA 0.074 54.036 54.000 -0.063 0.000 0.849 53 D CB 1.798 42.596 40.800 -0.002 0.000 1.052 53 D HN 0.490 nan 8.370 nan 0.000 0.515 54 S N 3.447 119.162 115.700 0.025 0.000 2.433 54 S HA 0.267 4.738 4.470 0.001 0.000 0.310 54 S C -0.298 174.442 174.600 0.234 0.000 1.097 54 S CA -0.732 57.552 58.200 0.141 0.000 1.103 54 S CB 0.952 64.200 63.200 0.079 0.000 0.992 54 S HN 0.518 nan 8.310 nan 0.000 0.469 55 E N 3.835 124.232 120.200 0.330 0.000 2.216 55 E HA 0.597 4.947 4.350 0.001 0.000 0.279 55 E C -0.492 176.320 176.600 0.354 0.000 0.997 55 E CA -0.769 55.833 56.400 0.336 0.000 0.817 55 E CB 1.176 31.133 29.700 0.428 0.000 1.096 55 E HN 0.580 nan 8.360 nan 0.000 0.393 56 V N 0.232 120.292 119.914 0.244 0.000 3.167 56 V HA 0.518 4.639 4.120 0.001 0.000 0.310 56 V C -0.317 175.876 176.094 0.165 0.000 1.207 56 V CA -1.092 61.332 62.300 0.207 0.000 1.059 56 V CB 1.488 33.452 31.823 0.234 0.000 1.079 56 V HN 0.734 nan 8.190 nan 0.000 0.446 57 E N 0.455 120.735 120.200 0.132 0.000 2.369 57 E HA 0.386 4.737 4.350 0.001 0.000 0.255 57 E C -0.090 176.548 176.600 0.064 0.000 1.172 57 E CA -0.468 56.011 56.400 0.132 0.000 0.932 57 E CB 0.662 30.417 29.700 0.093 0.000 1.040 57 E HN 0.727 nan 8.360 nan 0.000 0.454 58 S N 0.645 116.352 115.700 0.012 0.000 2.554 58 S HA -0.111 4.360 4.470 0.001 0.000 0.290 58 S C -0.370 174.102 174.600 -0.213 0.000 1.309 58 S CA 0.292 58.285 58.200 -0.345 0.000 1.047 58 S CB -0.171 62.814 63.200 -0.359 0.000 0.828 58 S HN 0.564 nan 8.310 nan 0.000 0.509 59 Y N -1.234 118.986 120.300 -0.132 0.000 4.324 59 Y HA -0.207 4.343 4.550 0.001 0.000 0.224 59 Y C 0.893 176.785 175.900 -0.013 0.000 1.113 59 Y CA -0.155 57.904 58.100 -0.069 0.000 1.887 59 Y CB -2.256 36.186 38.460 -0.031 0.000 1.602 59 Y HN 0.522 nan 8.280 nan 0.000 0.654 60 I N -0.593 120.020 120.570 0.072 0.000 2.556 60 I HA -0.104 4.066 4.170 0.001 0.000 0.251 60 I C 2.388 178.617 176.117 0.187 0.000 1.105 60 I CA 1.921 63.323 61.300 0.169 0.000 1.436 60 I CB -1.322 36.790 38.000 0.187 0.000 1.139 60 I HN 0.466 nan 8.210 nan 0.000 0.438 61 T N -1.269 113.215 114.554 -0.117 0.000 3.007 61 T HA -0.114 4.237 4.350 0.001 0.000 0.270 61 T C 1.647 176.358 174.700 0.020 0.000 1.107 61 T CA 1.516 63.437 62.100 -0.298 0.000 1.118 61 T CB -1.039 67.445 68.868 -0.640 0.000 0.889 61 T HN 0.421 nan 8.240 nan 0.000 0.506 62 T N -0.405 114.185 114.554 0.060 0.000 3.072 62 T HA 0.125 4.475 4.350 0.001 0.000 0.266 62 T C 1.524 176.274 174.700 0.083 0.000 1.127 62 T CA 0.370 62.516 62.100 0.077 0.000 1.107 62 T CB -0.365 68.575 68.868 0.120 0.000 0.910 62 T HN 0.468 nan 8.240 nan 0.000 0.513 63 K N -0.002 120.477 120.400 0.132 0.000 2.417 63 K HA 0.337 4.658 4.320 0.001 0.000 0.196 63 K C -0.606 175.827 176.600 -0.279 0.000 1.023 63 K CA -0.036 56.216 56.287 -0.058 0.000 1.122 63 K CB 0.208 32.647 32.500 -0.102 0.000 0.850 63 K HN 0.372 nan 8.250 nan 0.000 0.521 64 F N -1.127 118.868 119.950 0.076 0.000 2.664 64 F HA 0.365 4.893 4.527 0.001 0.000 0.329 64 F C 0.271 176.104 175.800 0.055 0.000 1.090 64 F CA -1.031 57.035 58.000 0.110 0.000 0.978 64 F CB 2.135 41.292 39.000 0.261 0.000 1.378 64 F HN -0.386 nan 8.300 nan 0.000 0.495 65 T N 0.406 115.121 114.554 0.269 0.000 2.903 65 T HA 0.280 4.630 4.350 0.001 0.000 0.299 65 T C -1.132 173.652 174.700 0.140 0.000 1.093 65 T CA -0.861 61.324 62.100 0.141 0.000 1.002 65 T CB 1.426 70.344 68.868 0.084 0.000 1.127 65 T HN 0.634 nan 8.240 nan 0.000 0.488 66 K N 2.631 123.079 120.400 0.080 0.000 2.485 66 K HA 0.016 4.337 4.320 0.001 0.000 0.277 66 K C 0.323 176.982 176.600 0.098 0.000 0.990 66 K CA 0.455 56.792 56.287 0.084 0.000 0.994 66 K CB 0.080 32.609 32.500 0.049 0.000 0.906 66 K HN 0.735 nan 8.250 nan 0.000 0.488 67 N N 0.948 119.714 118.700 0.110 0.000 2.909 67 N HA -0.228 4.512 4.740 0.001 0.000 0.242 67 N C -0.520 175.051 175.510 0.101 0.000 0.975 67 N CA 1.045 54.154 53.050 0.098 0.000 0.921 67 N CB -0.988 37.546 38.487 0.078 0.000 1.112 67 N HN 0.799 nan 8.380 nan 0.000 0.581 68 Q N 0.926 120.803 119.800 0.129 0.000 2.354 68 Q HA 0.200 4.541 4.340 0.001 0.000 0.244 68 Q C -0.434 175.648 176.000 0.136 0.000 0.969 68 Q CA -0.044 55.843 55.803 0.140 0.000 0.885 68 Q CB 0.690 29.549 28.738 0.202 0.000 1.241 68 Q HN -0.112 nan 8.270 nan 0.000 0.461 69 K N 2.431 122.904 120.400 0.122 0.000 2.213 69 K HA 0.368 4.689 4.320 0.001 0.000 0.270 69 K C -0.573 176.098 176.600 0.119 0.000 1.002 69 K CA -0.363 55.989 56.287 0.108 0.000 0.868 69 K CB 1.355 33.910 32.500 0.091 0.000 1.093 69 K HN 0.546 nan 8.250 nan 0.000 0.454 70 V N -0.510 119.459 119.914 0.092 0.000 3.141 70 V HA 0.604 4.725 4.120 0.001 0.000 0.312 70 V C -0.537 175.580 176.094 0.038 0.000 1.157 70 V CA -1.167 61.173 62.300 0.068 0.000 1.041 70 V CB 2.245 34.056 31.823 -0.019 0.000 1.071 70 V HN 0.539 nan 8.190 nan 0.000 0.441 71 N N 0.990 119.706 118.700 0.028 0.000 2.417 71 N HA 0.730 5.471 4.740 0.001 0.000 0.300 71 N C -1.063 174.433 175.510 -0.023 0.000 1.102 71 N CA -0.303 52.763 53.050 0.027 0.000 0.886 71 N CB 2.150 40.671 38.487 0.057 0.000 1.203 71 N HN 0.761 nan 8.380 nan 0.000 0.496 72 I N 0.900 121.455 120.570 -0.025 0.000 2.509 72 I HA 0.433 4.604 4.170 0.001 0.000 0.293 72 I C -1.084 175.000 176.117 -0.056 0.000 1.020 72 I CA -0.728 60.530 61.300 -0.070 0.000 1.088 72 I CB 1.671 39.625 38.000 -0.077 0.000 1.267 72 I HN 0.363 nan 8.210 nan 0.000 0.430 73 F N 4.783 124.616 119.950 -0.195 0.000 3.228 73 F HA 0.644 5.172 4.527 0.001 0.000 0.385 73 F C -0.219 175.406 175.800 -0.291 0.000 1.247 73 F CA -0.211 57.641 58.000 -0.248 0.000 1.211 73 F CB 1.243 40.126 39.000 -0.195 0.000 1.719 73 F HN 0.433 nan 8.300 nan 0.000 0.630 74 G N 4.462 112.999 108.800 -0.438 0.000 2.619 74 G HA2 0.616 4.576 3.960 0.001 0.000 0.296 74 G HA3 0.616 4.576 3.960 0.001 0.000 0.296 74 G C -1.846 172.742 174.900 -0.519 0.000 1.334 74 G CA -0.896 43.987 45.100 -0.361 0.000 0.934 74 G HN 0.433 nan 8.290 nan 0.000 0.476 75 L N 2.410 123.331 121.223 -0.504 0.000 2.264 75 L HA 0.374 4.714 4.340 0.001 0.000 0.289 75 L C -1.916 174.802 176.870 -0.253 0.000 1.044 75 L CA -1.899 52.612 54.840 -0.548 0.000 0.807 75 L CB 1.869 43.338 42.059 -0.983 0.000 1.192 75 L HN 0.294 nan 8.230 nan 0.000 0.425 76 P HA -0.042 nan 4.420 nan 0.000 0.267 76 P C -0.598 176.637 177.300 -0.109 0.000 1.205 76 P CA 0.066 63.030 63.100 -0.228 0.000 0.765 76 P CB 0.444 31.993 31.700 -0.252 0.000 0.828 77 Y N 2.935 123.148 120.300 -0.145 0.000 2.458 77 Y HA 0.627 5.177 4.550 0.001 0.000 0.256 77 Y C 0.400 176.111 175.900 -0.314 0.000 1.159 77 Y CA -0.768 57.252 58.100 -0.134 0.000 1.261 77 Y CB 0.295 38.695 38.460 -0.100 0.000 1.119 77 Y HN 0.175 nan 8.280 nan 0.000 0.524 78 I N -0.182 119.945 120.570 -0.739 0.000 2.882 78 I HA 0.419 4.590 4.170 0.001 0.000 0.298 78 I C -2.178 173.489 176.117 -0.750 0.000 1.462 78 I CA -1.119 59.822 61.300 -0.598 0.000 1.000 78 I CB 1.886 39.693 38.000 -0.322 0.000 1.340 78 I HN -0.136 nan 8.210 nan 0.000 0.462 79 F N 3.960 123.919 119.950 0.016 0.000 2.507 79 F HA 0.698 5.226 4.527 0.001 0.000 0.325 79 F C 0.433 176.260 175.800 0.044 0.000 1.116 79 F CA -0.398 57.641 58.000 0.066 0.000 0.930 79 F CB 2.149 41.182 39.000 0.056 0.000 1.146 79 F HN 0.445 nan 8.300 nan 0.000 0.447 80 T N -1.495 113.202 114.554 0.239 0.000 2.773 80 T HA 0.437 4.788 4.350 0.001 0.000 0.278 80 T C 0.589 175.297 174.700 0.012 0.000 1.011 80 T CA -1.021 61.144 62.100 0.107 0.000 1.014 80 T CB 1.686 70.666 68.868 0.187 0.000 1.293 80 T HN 0.714 nan 8.240 nan 0.000 0.554 81 R N -0.798 119.577 120.500 -0.208 0.000 2.334 81 R HA 0.251 4.591 4.340 0.001 0.000 0.220 81 R C -0.711 175.387 176.300 -0.336 0.000 0.917 81 R CA -0.289 55.642 56.100 -0.282 0.000 1.073 81 R CB -0.452 29.627 30.300 -0.369 0.000 1.056 81 R HN 0.516 nan 8.270 nan 0.000 0.506 82 Y N 0.859 121.142 120.300 -0.029 0.000 2.403 82 Y HA 0.236 4.786 4.550 0.001 0.000 0.323 82 Y C 0.344 176.069 175.900 -0.292 0.000 1.226 82 Y CA -1.581 56.446 58.100 -0.122 0.000 1.235 82 Y CB 0.874 39.294 38.460 -0.067 0.000 1.248 82 Y HN -0.034 nan 8.280 nan 0.000 0.489 83 D N 2.158 122.349 120.400 -0.349 0.000 2.713 83 D HA 0.270 4.910 4.640 0.001 0.000 0.229 83 D C -1.069 174.404 176.300 -1.378 0.000 1.136 83 D CA 0.404 53.698 54.000 -1.177 0.000 1.010 83 D CB 0.010 40.109 40.800 -1.168 0.000 1.084 83 D HN 0.120 nan 8.370 nan 0.000 0.495 84 V N 1.689 121.132 119.914 -0.785 0.000 2.851 84 V HA 0.196 4.317 4.120 0.001 0.000 0.307 84 V C -0.985 174.863 176.094 -0.411 0.000 1.129 84 V CA -0.956 61.015 62.300 -0.548 0.000 0.932 84 V CB 2.010 33.518 31.823 -0.525 0.000 1.024 84 V HN 0.106 nan 8.190 nan 0.000 0.426 85 Y N 3.112 123.307 120.300 -0.174 0.000 2.330 85 Y HA 0.644 5.195 4.550 0.001 0.000 0.336 85 Y C -0.432 175.184 175.900 -0.474 0.000 1.036 85 Y CA -1.052 56.948 58.100 -0.168 0.000 1.125 85 Y CB 1.332 39.783 38.460 -0.014 0.000 1.194 85 Y HN 0.530 nan 8.280 nan 0.000 0.469 86 Y N 4.683 124.921 120.300 -0.104 0.000 2.342 86 Y HA 0.576 5.127 4.550 0.001 0.000 0.338 86 Y C 0.210 175.790 175.900 -0.533 0.000 0.965 86 Y CA -0.917 56.964 58.100 -0.364 0.000 1.159 86 Y CB 0.921 38.985 38.460 -0.660 0.000 1.157 86 Y HN 0.446 nan 8.280 nan 0.000 0.486 87 I N -1.241 119.286 120.570 -0.073 0.000 3.264 87 I HA 0.652 4.823 4.170 0.001 0.000 0.315 87 I C -1.914 174.311 176.117 0.180 0.000 1.154 87 I CA -1.468 59.843 61.300 0.019 0.000 0.962 87 I CB 2.642 40.608 38.000 -0.056 0.000 1.265 87 I HN 0.179 nan 8.210 nan 0.000 0.463 88 Y N 1.606 122.102 120.300 0.328 0.000 2.352 88 Y HA 0.699 5.250 4.550 0.001 0.000 0.339 88 Y C 1.017 177.020 175.900 0.173 0.000 0.992 88 Y CA 0.063 58.313 58.100 0.251 0.000 1.100 88 Y CB 1.249 39.855 38.460 0.243 0.000 1.192 88 Y HN 1.071 nan 8.280 nan 0.000 0.458 89 G N 1.988 110.977 108.800 0.316 0.000 2.614 89 G HA2 -0.001 3.959 3.960 0.001 0.000 0.303 89 G HA3 -0.001 3.959 3.960 0.001 0.000 0.303 89 G C 0.983 175.893 174.900 0.016 0.000 1.270 89 G CA 0.519 45.724 45.100 0.175 0.000 0.988 89 G HN 1.928 nan 8.290 nan 0.000 0.551 90 G N -2.946 105.847 108.800 -0.012 0.000 2.153 90 G HA2 0.106 4.066 3.960 0.001 0.000 0.252 90 G HA3 0.106 4.066 3.960 0.001 0.000 0.252 90 G C 0.262 175.087 174.900 -0.125 0.000 0.994 90 G CA 1.069 46.134 45.100 -0.058 0.000 0.698 90 G HN 1.879 nan 8.290 nan 0.000 0.521 91 V N 1.353 121.128 119.914 -0.231 0.000 2.384 91 V HA 0.806 4.927 4.120 0.001 0.000 0.287 91 V C 0.466 176.453 176.094 -0.178 0.000 1.020 91 V CA 0.140 62.194 62.300 -0.410 0.000 0.850 91 V CB 1.643 32.780 31.823 -1.144 0.000 0.987 91 V HN 0.814 nan 8.190 nan 0.000 0.436 92 T N 3.465 118.000 114.554 -0.032 0.000 2.900 92 T HA 0.660 5.010 4.350 0.001 0.000 0.295 92 T C -3.028 171.800 174.700 0.213 0.000 1.044 92 T CA -2.304 59.888 62.100 0.154 0.000 0.995 92 T CB 2.553 71.477 68.868 0.094 0.000 1.072 92 T HN 0.437 nan 8.240 nan 0.000 0.473 93 P HA 0.235 nan 4.420 nan 0.000 0.272 93 P C -0.518 176.855 177.300 0.120 0.000 1.223 93 P CA -0.359 62.871 63.100 0.215 0.000 0.784 93 P CB 0.557 32.322 31.700 0.108 0.000 0.923 94 S N 1.131 116.895 115.700 0.106 0.000 2.400 94 S HA 0.235 4.705 4.470 0.001 0.000 0.295 94 S C 0.489 175.126 174.600 0.063 0.000 1.113 94 S CA -0.562 57.687 58.200 0.081 0.000 1.064 94 S CB -0.153 63.096 63.200 0.083 0.000 0.990 94 S HN 0.170 nan 8.310 nan 0.000 0.502 95 V N 4.125 124.071 119.914 0.053 0.000 3.083 95 V HA 0.111 4.231 4.120 0.001 0.000 0.306 95 V C 1.604 177.720 176.094 0.037 0.000 1.077 95 V CA -0.622 61.702 62.300 0.039 0.000 1.073 95 V CB 0.667 32.510 31.823 0.034 0.000 1.081 95 V HN 0.794 nan 8.190 nan 0.000 0.474 96 N N 1.236 119.954 118.700 0.029 0.000 2.205 96 N HA -0.137 4.603 4.740 0.001 0.000 0.186 96 N C 1.623 177.149 175.510 0.027 0.000 1.015 96 N CA 1.497 54.562 53.050 0.027 0.000 0.862 96 N CB -0.023 38.476 38.487 0.021 0.000 0.986 96 N HN 0.623 nan 8.380 nan 0.000 0.429 97 S N 0.657 116.374 115.700 0.028 0.000 2.359 97 S HA -0.026 4.445 4.470 0.001 0.000 0.186 97 S C 0.773 175.393 174.600 0.032 0.000 1.163 97 S CA -0.068 58.149 58.200 0.028 0.000 1.479 97 S CB -0.274 62.944 63.200 0.030 0.000 0.880 97 S HN 0.356 nan 8.310 nan 0.000 0.395 104 I N 3.053 123.646 120.570 0.038 0.000 2.287 104 I HA 0.227 4.398 4.170 0.001 0.000 0.290 104 I C 0.428 176.737 176.117 0.321 0.000 1.069 104 I CA -0.784 60.590 61.300 0.124 0.000 1.237 104 I CB 0.886 38.846 38.000 -0.067 0.000 1.418 104 I HN 0.394 nan 8.210 nan 0.000 0.481 105 V N 3.574 123.723 119.914 0.391 0.000 2.960 105 V HA 1.137 5.257 4.120 0.001 0.000 0.315 105 V C -0.031 175.876 176.094 -0.312 0.000 1.087 105 V CA -0.339 62.031 62.300 0.117 0.000 0.982 105 V CB 1.856 33.697 31.823 0.031 0.000 1.039 105 V HN 0.804 nan 8.190 nan 0.000 0.437 106 G N 1.673 109.966 108.800 -0.845 0.000 2.489 106 G HA2 0.515 4.476 3.960 0.001 0.000 0.305 106 G HA3 0.515 4.476 3.960 0.001 0.000 0.305 106 G C -1.956 172.510 174.900 -0.724 0.000 1.311 106 G CA -0.890 43.356 45.100 -1.423 0.000 0.813 106 G HN 0.876 nan 8.290 nan 0.000 0.480 107 N N -0.876 117.536 118.700 -0.480 0.000 2.405 107 N HA 0.655 5.396 4.740 0.001 0.000 0.285 107 N C -1.508 173.942 175.510 -0.100 0.000 1.262 107 N CA -0.517 52.418 53.050 -0.192 0.000 0.773 107 N CB 2.812 41.208 38.487 -0.153 0.000 1.490 107 N HN 0.575 nan 8.380 nan 0.000 0.486 108 L N 1.125 122.301 121.223 -0.079 0.000 2.409 108 L HA 0.557 4.898 4.340 0.001 0.000 0.272 108 L C -1.862 174.903 176.870 -0.175 0.000 0.980 108 L CA -0.696 54.071 54.840 -0.123 0.000 0.826 108 L CB 1.197 43.233 42.059 -0.038 0.000 1.268 108 L HN 0.336 nan 8.230 nan 0.000 0.407 109 L N 5.848 126.918 121.223 -0.255 0.000 2.362 109 L HA 0.581 4.921 4.340 0.001 0.000 0.271 109 L C -0.699 176.010 176.870 -0.268 0.000 1.002 109 L CA -0.361 54.368 54.840 -0.186 0.000 0.818 109 L CB 1.960 43.977 42.059 -0.071 0.000 1.298 109 L HN 0.384 nan 8.230 nan 0.000 0.420 110 I N 2.625 123.078 120.570 -0.196 0.000 2.410 110 I HA 0.273 4.444 4.170 0.001 0.000 0.286 110 I C -0.327 175.733 176.117 -0.095 0.000 1.009 110 I CA -0.410 60.775 61.300 -0.192 0.000 1.111 110 I CB 1.390 39.327 38.000 -0.106 0.000 1.262 110 I HN 0.649 nan 8.210 nan 0.000 0.443 111 D N 5.601 125.918 120.400 -0.138 0.000 2.689 111 D HA -0.196 4.444 4.640 0.001 0.000 0.237 111 D C 1.292 177.666 176.300 0.124 0.000 1.148 111 D CA 1.455 55.517 54.000 0.103 0.000 0.656 111 D CB -0.702 40.187 40.800 0.148 0.000 1.050 111 D HN 1.144 nan 8.370 nan 0.000 0.426 112 G N -2.255 106.599 108.800 0.089 0.000 2.225 112 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 112 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 112 G C 0.388 175.333 174.900 0.075 0.000 0.988 112 G CA 0.299 45.477 45.100 0.130 0.000 0.625 112 G HN 0.606 nan 8.290 nan 0.000 0.527 113 V N 1.493 121.429 119.914 0.037 0.000 2.394 113 V HA 0.505 4.626 4.120 0.001 0.000 0.282 113 V C 0.608 176.700 176.094 -0.003 0.000 1.031 113 V CA -0.425 61.890 62.300 0.025 0.000 0.881 113 V CB 1.710 33.550 31.823 0.027 0.000 0.982 113 V HN 0.451 nan 8.190 nan 0.000 0.451 114 Q N 3.480 123.280 119.800 0.001 0.000 2.281 114 Q HA 0.122 4.462 4.340 0.001 0.000 0.267 114 Q C 0.611 176.603 176.000 -0.013 0.000 1.053 114 Q CA -0.154 55.637 55.803 -0.020 0.000 0.905 114 Q CB 0.797 29.527 28.738 -0.013 0.000 1.195 114 Q HN 0.679 nan 8.270 nan 0.000 0.398 115 Q N 2.402 122.189 119.800 -0.023 0.000 2.226 115 Q HA 0.126 4.466 4.340 0.001 0.000 0.199 115 Q C -0.274 175.744 176.000 0.031 0.000 0.945 115 Q CA 1.023 56.834 55.803 0.013 0.000 0.861 115 Q CB 0.497 29.248 28.738 0.022 0.000 0.953 115 Q HN 0.397 nan 8.270 nan 0.000 0.490 116 K N 1.466 121.880 120.400 0.024 0.000 2.221 116 K HA 0.499 4.820 4.320 0.001 0.000 0.258 116 K C -0.722 175.872 176.600 -0.010 0.000 0.944 116 K CA -0.192 56.118 56.287 0.037 0.000 0.823 116 K CB 2.037 34.596 32.500 0.098 0.000 1.113 116 K HN -0.107 nan 8.250 nan 0.000 0.431 117 T N 2.276 116.818 114.554 -0.019 0.000 2.824 117 T HA 0.352 4.703 4.350 0.001 0.000 0.282 117 T C 0.362 175.025 174.700 -0.061 0.000 0.993 117 T CA -0.752 61.318 62.100 -0.050 0.000 0.967 117 T CB 0.599 69.443 68.868 -0.040 0.000 0.960 117 T HN 0.594 nan 8.240 nan 0.000 0.441 118 L N 2.667 123.827 121.223 -0.104 0.000 3.739 118 L HA -0.184 4.157 4.340 0.001 0.000 0.442 118 L C 0.396 177.224 176.870 -0.069 0.000 1.241 118 L CA 0.157 54.935 54.840 -0.104 0.000 0.819 118 L CB -1.627 40.387 42.059 -0.076 0.000 1.679 118 L HN 0.672 nan 8.230 nan 0.000 0.889 119 I N -3.075 117.456 120.570 -0.066 0.000 2.612 119 I HA 0.308 4.478 4.170 0.001 0.000 0.295 119 I C 0.898 177.020 176.117 0.007 0.000 1.011 119 I CA -0.218 61.069 61.300 -0.022 0.000 1.326 119 I CB 1.220 39.222 38.000 0.004 0.000 1.427 119 I HN 0.285 nan 8.210 nan 0.000 0.537 120 N N 5.632 124.319 118.700 -0.021 0.000 2.914 120 N HA 0.272 5.012 4.740 0.001 0.000 0.304 120 N C -1.503 173.931 175.510 -0.126 0.000 1.727 120 N CA -1.516 51.523 53.050 -0.018 0.000 0.986 120 N CB 0.516 38.987 38.487 -0.027 0.000 1.297 120 N HN 0.624 nan 8.380 nan 0.000 0.490 121 P HA -0.090 nan 4.420 nan 0.000 0.218 121 P C 0.497 177.527 177.300 -0.452 0.000 1.148 121 P CA 1.033 63.780 63.100 -0.588 0.000 0.822 121 P CB 0.364 31.377 31.700 -1.146 0.000 0.784 122 I N -5.793 114.566 120.570 -0.352 0.000 3.145 122 I HA 0.859 5.029 4.170 0.001 0.000 0.313 122 I C -0.719 175.247 176.117 -0.253 0.000 1.122 122 I CA -1.576 59.528 61.300 -0.327 0.000 0.987 122 I CB 2.064 39.788 38.000 -0.459 0.000 1.236 122 I HN -0.361 nan 8.210 nan 0.000 0.453 123 K N 2.957 123.209 120.400 -0.247 0.000 2.468 123 K HA 0.868 5.188 4.320 0.001 0.000 0.252 123 K C -1.472 174.963 176.600 -0.274 0.000 0.932 123 K CA -0.433 55.723 56.287 -0.218 0.000 0.794 123 K CB 1.757 34.168 32.500 -0.148 0.000 1.241 123 K HN 0.715 nan 8.250 nan 0.000 0.428 124 I N 3.181 123.567 120.570 -0.307 0.000 2.497 124 I HA 0.198 4.368 4.170 0.001 0.000 0.284 124 I C 0.107 176.088 176.117 -0.227 0.000 1.060 124 I CA -0.814 60.267 61.300 -0.365 0.000 1.071 124 I CB 2.373 39.954 38.000 -0.698 0.000 1.216 124 I HN 0.983 nan 8.210 nan 0.000 0.442 125 D N 4.814 125.131 120.400 -0.138 0.000 2.355 125 D HA -0.038 4.602 4.640 0.001 0.000 0.218 125 D C 0.243 176.530 176.300 -0.022 0.000 1.004 125 D CA 0.180 54.141 54.000 -0.066 0.000 0.880 125 D CB 0.312 41.089 40.800 -0.039 0.000 0.911 125 D HN 0.371 nan 8.370 nan 0.000 0.528 126 K N 1.934 122.326 120.400 -0.013 0.000 2.276 126 K HA 0.155 4.476 4.320 0.001 0.000 0.283 126 K C -1.572 175.111 176.600 0.139 0.000 1.044 126 K CA -1.470 54.859 56.287 0.069 0.000 0.944 126 K CB 1.587 34.152 32.500 0.108 0.000 1.012 126 K HN -0.070 nan 8.250 nan 0.000 0.472 127 P HA -0.030 nan 4.420 nan 0.000 0.233 127 P C -0.136 177.234 177.300 0.118 0.000 1.167 127 P CA 0.964 64.131 63.100 0.111 0.000 0.770 127 P CB 0.440 32.178 31.700 0.064 0.000 0.837 128 I N 0.428 121.068 120.570 0.117 0.000 2.500 128 I HA 0.329 4.500 4.170 0.001 0.000 0.286 128 I C -0.596 175.568 176.117 0.078 0.000 1.063 128 I CA -1.163 60.143 61.300 0.009 0.000 1.062 128 I CB 1.615 39.613 38.000 -0.004 0.000 1.223 128 I HN -0.205 nan 8.210 nan 0.000 0.435 129 F N 2.666 122.594 119.950 -0.036 0.000 2.629 129 F HA 0.802 5.330 4.527 0.001 0.000 0.316 129 F C 0.024 175.797 175.800 -0.045 0.000 1.081 129 F CA -0.983 56.980 58.000 -0.062 0.000 0.954 129 F CB 1.066 39.993 39.000 -0.121 0.000 1.337 129 F HN 0.351 nan 8.300 nan 0.000 0.474 130 T N -1.062 113.561 114.554 0.115 0.000 2.913 130 T HA 0.425 4.776 4.350 0.001 0.000 0.287 130 T C 0.949 175.731 174.700 0.137 0.000 1.008 130 T CA -0.631 61.498 62.100 0.048 0.000 1.067 130 T CB 1.250 70.139 68.868 0.035 0.000 0.996 130 T HN 0.718 nan 8.240 nan 0.000 0.513 131 I N 0.776 121.388 120.570 0.069 0.000 2.493 131 I HA -0.168 4.003 4.170 0.001 0.000 0.254 131 I C 2.954 179.109 176.117 0.063 0.000 1.160 131 I CA 1.141 62.497 61.300 0.092 0.000 1.445 131 I CB -0.384 37.596 38.000 -0.032 0.000 1.086 131 I HN 0.840 nan 8.210 nan 0.000 0.433 132 Q N 1.302 121.065 119.800 -0.063 0.000 2.061 132 Q HA -0.306 4.035 4.340 0.001 0.000 0.204 132 Q C 2.130 178.010 176.000 -0.200 0.000 0.984 132 Q CA 2.202 57.738 55.803 -0.445 0.000 0.846 132 Q CB -0.075 28.226 28.738 -0.728 0.000 0.902 132 Q HN 0.538 nan 8.270 nan 0.000 0.421 133 E N -0.746 119.388 120.200 -0.111 0.000 2.072 133 E HA -0.203 4.148 4.350 0.001 0.000 0.191 133 E C 1.757 178.222 176.600 -0.225 0.000 0.985 133 E CA 1.046 57.235 56.400 -0.351 0.000 0.801 133 E CB -0.265 28.989 29.700 -0.744 0.000 0.750 133 E HN 0.443 nan 8.360 nan 0.000 0.452 134 F N 1.908 121.730 119.950 -0.214 0.000 2.075 134 F HA -0.187 4.341 4.527 0.001 0.000 0.297 134 F C 2.043 177.735 175.800 -0.181 0.000 1.113 134 F CA 2.146 60.005 58.000 -0.235 0.000 1.218 134 F CB -0.434 38.526 39.000 -0.066 0.000 0.984 134 F HN 0.079 nan 8.300 nan 0.000 0.472 135 D N -0.303 120.108 120.400 0.018 0.000 2.104 135 D HA -0.286 4.355 4.640 0.001 0.000 0.194 135 D C 2.183 178.420 176.300 -0.104 0.000 0.994 135 D CA 1.649 55.626 54.000 -0.039 0.000 0.830 135 D CB -0.648 40.222 40.800 0.117 0.000 0.959 135 D HN 0.319 nan 8.370 nan 0.000 0.452 136 F N 1.414 121.296 119.950 -0.114 0.000 2.069 136 F HA -0.140 4.388 4.527 0.001 0.000 0.298 136 F C 2.132 177.859 175.800 -0.121 0.000 1.113 136 F CA 1.736 59.720 58.000 -0.027 0.000 1.214 136 F CB -0.266 38.787 39.000 0.088 0.000 0.978 136 F HN -0.116 nan 8.300 nan 0.000 0.474 137 K N -0.189 119.985 120.400 -0.378 0.000 2.097 137 K HA -0.149 4.171 4.320 0.001 0.000 0.206 137 K C 1.932 178.221 176.600 -0.518 0.000 1.049 137 K CA 1.681 57.660 56.287 -0.512 0.000 0.933 137 K CB -0.336 31.923 32.500 -0.403 0.000 0.717 137 K HN 0.263 nan 8.250 nan 0.000 0.442 138 I N 1.175 121.389 120.570 -0.593 0.000 2.252 138 I HA -0.207 3.964 4.170 0.001 0.000 0.245 138 I C 2.177 178.093 176.117 -0.335 0.000 1.102 138 I CA 1.351 62.343 61.300 -0.514 0.000 1.385 138 I CB -0.242 37.358 38.000 -0.667 0.000 1.064 138 I HN 0.046 nan 8.210 nan 0.000 0.414 139 R N -0.267 119.997 120.500 -0.393 0.000 2.081 139 R HA -0.163 4.178 4.340 0.001 0.000 0.235 139 R C 2.227 178.316 176.300 -0.352 0.000 1.131 139 R CA 0.977 56.847 56.100 -0.384 0.000 0.960 139 R CB -0.411 29.609 30.300 -0.466 0.000 0.856 139 R HN 0.395 nan 8.270 nan 0.000 0.436 140 Q N -0.044 119.500 119.800 -0.426 0.000 2.124 140 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 140 Q C 1.892 177.755 176.000 -0.228 0.000 0.977 140 Q CA 1.470 57.064 55.803 -0.348 0.000 0.850 140 Q CB -0.343 28.077 28.738 -0.531 0.000 0.901 140 Q HN 0.417 nan 8.270 nan 0.000 0.429 141 Y N 0.959 121.065 120.300 -0.323 0.000 2.181 141 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 141 Y C 1.954 177.744 175.900 -0.184 0.000 1.146 141 Y CA 1.395 59.350 58.100 -0.242 0.000 1.164 141 Y CB -0.480 37.822 38.460 -0.264 0.000 0.982 141 Y HN 0.020 nan 8.280 nan 0.000 0.515 142 L N -0.688 120.244 121.223 -0.485 0.000 2.109 142 L HA -0.208 4.133 4.340 0.001 0.000 0.207 142 L C 2.497 179.142 176.870 -0.375 0.000 1.086 142 L CA 1.441 55.988 54.840 -0.488 0.000 0.760 142 L CB -0.469 41.344 42.059 -0.410 0.000 0.910 142 L HN 0.305 nan 8.230 nan 0.000 0.437 143 M N -0.963 118.437 119.600 -0.332 0.000 2.132 143 M HA -0.199 4.281 4.480 0.001 0.000 0.263 143 M C 2.312 178.508 176.300 -0.173 0.000 1.065 143 M CA 1.737 56.902 55.300 -0.225 0.000 1.122 143 M CB -0.228 32.304 32.600 -0.114 0.000 1.365 143 M HN 0.204 nan 8.290 nan 0.000 0.411 144 Q N -0.832 118.849 119.800 -0.198 0.000 2.079 144 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 144 Q C 1.948 177.802 176.000 -0.243 0.000 0.974 144 Q CA 1.880 57.581 55.803 -0.170 0.000 0.840 144 Q CB -0.111 28.547 28.738 -0.134 0.000 0.898 144 Q HN 0.502 nan 8.270 nan 0.000 0.430 145 T N -0.737 113.571 114.554 -0.409 0.000 2.852 145 T HA -0.044 4.307 4.350 0.001 0.000 0.256 145 T C 0.780 175.061 174.700 -0.698 0.000 1.038 145 T CA 0.975 62.712 62.100 -0.606 0.000 1.141 145 T CB -0.068 68.245 68.868 -0.925 0.000 0.869 145 T HN 0.268 nan 8.240 nan 0.000 0.439 146 Y N 0.636 120.737 120.300 -0.332 0.000 2.481 146 Y HA 0.429 4.979 4.550 0.001 0.000 0.247 146 Y C 1.355 177.205 175.900 -0.083 0.000 1.151 146 Y CA -0.425 57.533 58.100 -0.237 0.000 1.238 146 Y CB -0.292 37.855 38.460 -0.522 0.000 1.179 146 Y HN 0.071 nan 8.280 nan 0.000 0.524 147 K N 1.593 121.982 120.400 -0.018 0.000 3.311 147 K HA -0.244 4.077 4.320 0.001 0.000 0.270 147 K C 0.773 177.427 176.600 0.090 0.000 0.927 147 K CA 1.368 57.668 56.287 0.021 0.000 0.706 147 K CB -3.022 29.513 32.500 0.058 0.000 1.418 147 K HN 0.834 nan 8.250 nan 0.000 0.459 148 I N -4.117 116.418 120.570 -0.058 0.000 2.530 148 I HA -0.133 4.038 4.170 0.001 0.000 0.257 148 I C 1.738 177.903 176.117 0.079 0.000 1.179 148 I CA 1.293 62.579 61.300 -0.023 0.000 1.440 148 I CB -0.116 37.647 38.000 -0.395 0.000 1.087 148 I HN 0.434 nan 8.210 nan 0.000 0.440 149 Y N 0.860 121.236 120.300 0.127 0.000 2.507 149 Y HA 0.331 4.881 4.550 0.001 0.000 0.254 149 Y C 0.659 176.608 175.900 0.082 0.000 1.171 149 Y CA -1.364 56.804 58.100 0.113 0.000 1.238 149 Y CB -0.574 37.903 38.460 0.029 0.000 1.148 149 Y HN 0.191 nan 8.280 nan 0.000 0.525 150 D N 2.835 123.357 120.400 0.203 0.000 2.308 150 D HA 0.040 4.681 4.640 0.001 0.000 0.251 150 D C -1.580 174.788 176.300 0.114 0.000 1.127 150 D CA -1.629 52.444 54.000 0.121 0.000 0.876 150 D CB 2.034 42.887 40.800 0.089 0.000 1.176 150 D HN 0.039 nan 8.370 nan 0.000 0.446 151 P HA -0.153 nan 4.420 nan 0.000 0.218 151 P C 0.420 177.746 177.300 0.043 0.000 1.146 151 P CA 0.993 64.129 63.100 0.060 0.000 0.813 151 P CB 0.411 32.134 31.700 0.038 0.000 0.778 152 N N -0.160 118.562 118.700 0.037 0.000 2.276 152 N HA 0.031 4.771 4.740 0.001 0.000 0.212 152 N C 0.520 176.029 175.510 -0.001 0.000 1.127 152 N CA 0.198 53.257 53.050 0.015 0.000 0.834 152 N CB 0.091 38.587 38.487 0.015 0.000 1.014 152 N HN 0.283 nan 8.380 nan 0.000 0.491 153 S N 0.426 116.133 115.700 0.011 0.000 2.608 153 S HA 0.444 4.915 4.470 0.001 0.000 0.291 153 S C -1.714 172.785 174.600 -0.168 0.000 1.146 153 S CA -1.086 57.087 58.200 -0.044 0.000 1.043 153 S CB 2.592 65.862 63.200 0.117 0.000 1.037 153 S HN -0.064 nan 8.310 nan 0.000 0.520 154 P HA 0.088 nan 4.420 nan 0.000 0.249 154 P C -0.691 176.357 177.300 -0.420 0.000 1.229 154 P CA 0.175 63.024 63.100 -0.419 0.000 0.788 154 P CB -0.233 31.198 31.700 -0.448 0.000 1.072 155 Y N 1.817 122.143 120.300 0.043 0.000 2.480 155 Y HA 0.167 4.718 4.550 0.001 0.000 0.341 155 Y C 1.956 177.820 175.900 -0.059 0.000 1.031 155 Y CA -0.438 57.685 58.100 0.038 0.000 1.295 155 Y CB -0.026 38.493 38.460 0.098 0.000 1.162 155 Y HN -0.056 nan 8.280 nan 0.000 0.523 156 I N -1.520 118.986 120.570 -0.107 0.000 4.327 156 I HA 0.424 4.594 4.170 0.001 0.000 0.331 156 I C -0.275 175.389 176.117 -0.755 0.000 1.348 156 I CA -0.229 60.823 61.300 -0.414 0.000 1.152 156 I CB 0.556 38.458 38.000 -0.164 0.000 1.151 156 I HN 0.231 nan 8.210 nan 0.000 0.410 157 K N 1.217 121.378 120.400 -0.398 0.000 2.508 157 K HA 0.803 5.124 4.320 0.001 0.000 0.260 157 K C -0.833 176.048 176.600 0.468 0.000 0.949 157 K CA -0.751 55.526 56.287 -0.015 0.000 0.834 157 K CB 2.661 35.293 32.500 0.220 0.000 1.365 157 K HN 0.211 nan 8.250 nan 0.000 0.437 158 G N 1.001 110.224 108.800 0.704 0.000 2.616 158 G HA2 0.362 4.323 3.960 0.001 0.000 0.294 158 G HA3 0.362 4.323 3.960 0.001 0.000 0.294 158 G C -1.887 173.331 174.900 0.531 0.000 1.489 158 G CA -0.494 44.960 45.100 0.590 0.000 0.836 158 G HN 0.198 nan 8.290 nan 0.000 0.527 159 Q N -0.206 119.857 119.800 0.438 0.000 2.359 159 Q HA 0.543 4.883 4.340 0.001 0.000 0.274 159 Q C -1.552 174.673 176.000 0.376 0.000 1.074 159 Q CA -0.945 55.122 55.803 0.440 0.000 0.810 159 Q CB 2.951 32.007 28.738 0.530 0.000 1.342 159 Q HN 0.606 nan 8.270 nan 0.000 0.427 160 L N 1.023 122.472 121.223 0.377 0.000 2.316 160 L HA 0.584 4.925 4.340 0.001 0.000 0.280 160 L C -0.625 176.519 176.870 0.457 0.000 1.006 160 L CA -0.189 54.869 54.840 0.365 0.000 0.836 160 L CB 1.109 43.362 42.059 0.323 0.000 1.221 160 L HN 0.694 nan 8.230 nan 0.000 0.418 161 E N 5.645 126.100 120.200 0.424 0.000 2.191 161 E HA 0.669 5.020 4.350 0.001 0.000 0.278 161 E C -0.978 175.789 176.600 0.277 0.000 0.972 161 E CA -0.377 56.251 56.400 0.380 0.000 0.804 161 E CB 1.600 31.596 29.700 0.493 0.000 1.110 161 E HN 0.706 nan 8.360 nan 0.000 0.394 162 I N 1.588 122.252 120.570 0.157 0.000 2.382 162 I HA 0.556 4.727 4.170 0.001 0.000 0.286 162 I C 0.175 176.067 176.117 -0.375 0.000 1.002 162 I CA -0.920 60.367 61.300 -0.022 0.000 1.135 162 I CB 1.861 39.943 38.000 0.136 0.000 1.288 162 I HN 0.692 nan 8.210 nan 0.000 0.448 163 A N 8.124 130.482 122.820 -0.770 0.000 2.289 163 A HA 0.754 5.074 4.320 0.001 0.000 0.298 163 A C -0.478 176.756 177.584 -0.583 0.000 1.208 163 A CA -0.291 51.194 52.037 -0.920 0.000 0.845 163 A CB 0.326 18.590 19.000 -1.227 0.000 1.125 163 A HN 0.699 nan 8.150 nan 0.000 0.517 164 I N 3.007 123.380 120.570 -0.329 0.000 2.389 164 I HA 0.159 4.330 4.170 0.001 0.000 0.288 164 I C -0.422 175.629 176.117 -0.110 0.000 0.999 164 I CA -0.905 60.281 61.300 -0.191 0.000 1.129 164 I CB 1.554 39.492 38.000 -0.102 0.000 1.288 164 I HN 0.591 nan 8.210 nan 0.000 0.444 165 N N 5.168 123.818 118.700 -0.083 0.000 2.301 165 N HA -0.012 4.728 4.740 0.001 0.000 0.267 165 N C 0.951 176.450 175.510 -0.019 0.000 1.304 165 N CA 1.097 54.126 53.050 -0.036 0.000 0.851 165 N CB 0.556 39.034 38.487 -0.016 0.000 1.070 165 N HN 1.007 nan 8.380 nan 0.000 0.483 166 G N -0.398 108.398 108.800 -0.006 0.000 2.256 166 G HA2 -0.206 3.755 3.960 0.001 0.000 0.272 166 G HA3 -0.206 3.755 3.960 0.001 0.000 0.272 166 G C 0.119 175.019 174.900 0.001 0.000 1.076 166 G CA 0.393 45.493 45.100 0.000 0.000 0.882 166 G HN 1.138 nan 8.290 nan 0.000 0.497 167 N N -2.155 116.548 118.700 0.004 0.000 3.265 167 N HA 0.963 5.704 4.740 0.001 0.000 0.235 167 N C -0.167 175.361 175.510 0.030 0.000 1.343 167 N CA 0.603 53.659 53.050 0.009 0.000 0.904 167 N CB 0.467 38.951 38.487 -0.004 0.000 1.492 167 N HN 1.548 nan 8.380 nan 0.000 0.504 168 K N 0.351 120.778 120.400 0.044 0.000 2.230 168 K HA 0.535 4.856 4.320 0.001 0.000 0.253 168 K C 0.187 176.856 176.600 0.115 0.000 1.008 168 K CA 0.033 56.374 56.287 0.089 0.000 0.910 168 K CB -0.269 32.266 32.500 0.058 0.000 0.994 168 K HN 0.896 nan 8.250 nan 0.000 0.495 169 H N 0.440 119.501 119.070 -0.016 0.000 2.822 169 H HA 0.251 4.808 4.556 0.001 0.000 0.373 169 H C -0.281 175.029 175.328 -0.031 0.000 1.223 169 H CA 0.652 56.688 56.048 -0.020 0.000 1.436 169 H CB 0.633 30.400 29.762 0.008 0.000 1.439 169 H HN 0.690 nan 8.280 nan 0.000 0.618 170 E N 0.374 120.607 120.200 0.055 0.000 2.246 170 E HA 0.331 4.681 4.350 0.001 0.000 0.266 170 E C -0.955 175.550 176.600 -0.158 0.000 0.880 170 E CA -0.624 55.722 56.400 -0.091 0.000 0.762 170 E CB 1.846 31.511 29.700 -0.058 0.000 1.180 170 E HN 0.419 nan 8.360 nan 0.000 0.416 171 S N 2.275 117.794 115.700 -0.302 0.000 2.509 171 S HA 0.616 5.087 4.470 0.001 0.000 0.297 171 S C -1.044 173.269 174.600 -0.479 0.000 1.118 171 S CA -0.557 57.535 58.200 -0.180 0.000 1.074 171 S CB 0.494 63.701 63.200 0.011 0.000 1.038 171 S HN 0.283 nan 8.310 nan 0.000 0.498 172 F N 2.124 122.195 119.950 0.200 0.000 2.539 172 F HA 0.381 4.908 4.527 0.001 0.000 0.318 172 F C 0.330 176.250 175.800 0.200 0.000 1.135 172 F CA -1.071 57.041 58.000 0.187 0.000 0.915 172 F CB 1.130 40.249 39.000 0.199 0.000 1.176 172 F HN 0.392 nan 8.300 nan 0.000 0.440 173 N N 3.300 122.204 118.700 0.340 0.000 2.475 173 N HA 0.128 4.869 4.740 0.001 0.000 0.267 173 N C 0.568 176.257 175.510 0.299 0.000 1.169 173 N CA 0.290 53.523 53.050 0.305 0.000 0.947 173 N CB 0.892 39.528 38.487 0.249 0.000 1.061 173 N HN 0.761 nan 8.380 nan 0.000 0.466 174 L N 3.101 124.504 121.223 0.300 0.000 2.509 174 L HA 0.031 4.372 4.340 0.001 0.000 0.222 174 L C 0.135 177.022 176.870 0.029 0.000 1.123 174 L CA 0.520 55.449 54.840 0.149 0.000 0.856 174 L CB -0.081 42.014 42.059 0.060 0.000 0.985 174 L HN 0.569 nan 8.230 nan 0.000 0.456 175 Y N -0.105 120.360 120.300 0.276 0.000 2.685 175 Y HA 0.093 4.644 4.550 0.001 0.000 0.339 175 Y C 0.255 176.254 175.900 0.166 0.000 0.961 175 Y CA -1.465 56.782 58.100 0.245 0.000 1.330 175 Y CB 0.019 38.621 38.460 0.237 0.000 1.269 175 Y HN 0.121 nan 8.280 nan 0.000 0.566 176 D N 0.801 121.334 120.400 0.222 0.000 2.551 176 D HA 0.473 5.113 4.640 0.001 0.000 0.223 176 D C -0.048 176.325 176.300 0.121 0.000 1.144 176 D CA 0.125 54.228 54.000 0.172 0.000 1.025 176 D CB 0.342 41.245 40.800 0.170 0.000 1.085 176 D HN 0.269 nan 8.370 nan 0.000 0.506 177 A N 1.225 124.111 122.820 0.111 0.000 2.597 177 A HA 0.645 4.965 4.320 0.001 0.000 0.292 177 A C -0.185 177.440 177.584 0.068 0.000 1.057 177 A CA -0.666 51.411 52.037 0.067 0.000 0.674 177 A CB 1.204 20.227 19.000 0.039 0.000 1.278 177 A HN 0.400 nan 8.150 nan 0.000 0.416 178 T N -1.759 112.822 114.554 0.045 0.000 2.922 178 T HA 0.580 4.931 4.350 0.001 0.000 0.281 178 T C 1.354 176.080 174.700 0.044 0.000 1.005 178 T CA 0.393 62.520 62.100 0.044 0.000 0.982 178 T CB 1.102 69.989 68.868 0.030 0.000 1.158 178 T HN 1.765 nan 8.240 nan 0.000 0.566 179 S N 0.192 115.919 115.700 0.044 0.000 2.442 179 S HA -0.064 4.406 4.470 0.001 0.000 0.236 179 S C 1.581 176.208 174.600 0.046 0.000 1.007 179 S CA 0.847 59.077 58.200 0.050 0.000 0.965 179 S CB -0.848 62.379 63.200 0.045 0.000 0.773 179 S HN 1.000 nan 8.310 nan 0.000 0.504 180 S N 0.164 115.882 115.700 0.030 0.000 2.601 180 S HA 0.403 4.874 4.470 0.001 0.000 0.244 180 S C 0.035 174.640 174.600 0.007 0.000 1.001 180 S CA -0.701 57.511 58.200 0.020 0.000 0.984 180 S CB 0.084 63.292 63.200 0.013 0.000 0.842 180 S HN 0.223 nan 8.310 nan 0.000 0.474 181 S N 3.593 119.297 115.700 0.007 0.000 2.523 181 S HA 0.461 4.932 4.470 0.001 0.000 0.275 181 S C 0.706 175.284 174.600 -0.036 0.000 1.281 181 S CA -0.486 57.703 58.200 -0.018 0.000 1.050 181 S CB 0.967 64.156 63.200 -0.018 0.000 0.937 181 S HN 0.709 nan 8.310 nan 0.000 0.492 182 T N 1.015 115.531 114.554 -0.063 0.000 2.862 182 T HA 0.401 4.751 4.350 0.001 0.000 0.276 182 T C 1.232 175.818 174.700 -0.189 0.000 0.974 182 T CA -0.848 61.199 62.100 -0.087 0.000 0.966 182 T CB 0.678 69.508 68.868 -0.062 0.000 1.072 182 T HN 0.493 nan 8.240 nan 0.000 0.538 183 R N -0.087 120.261 120.500 -0.253 0.000 2.105 183 R HA -0.100 4.240 4.340 0.001 0.000 0.239 183 R C 2.822 178.788 176.300 -0.556 0.000 1.135 183 R CA 1.565 57.314 56.100 -0.585 0.000 0.967 183 R CB -0.713 29.326 30.300 -0.435 0.000 0.861 183 R HN 0.738 nan 8.270 nan 0.000 0.442 184 S N 0.586 116.181 115.700 -0.176 0.000 2.368 184 S HA -0.155 4.316 4.470 0.001 0.000 0.225 184 S C 1.313 175.896 174.600 -0.029 0.000 1.030 184 S CA 1.557 59.735 58.200 -0.036 0.000 0.999 184 S CB -0.162 63.014 63.200 -0.040 0.000 0.844 184 S HN 0.249 nan 8.310 nan 0.000 0.459 185 D N 1.150 121.493 120.400 -0.096 0.000 2.117 185 D HA -0.035 4.605 4.640 0.001 0.000 0.197 185 D C 1.882 178.130 176.300 -0.087 0.000 0.987 185 D CA 1.178 55.127 54.000 -0.085 0.000 0.829 185 D CB -0.355 40.403 40.800 -0.070 0.000 0.961 185 D HN 0.477 nan 8.370 nan 0.000 0.460 186 I N 0.103 120.584 120.570 -0.149 0.000 2.353 186 I HA -0.204 3.966 4.170 0.001 0.000 0.248 186 I C 1.628 177.785 176.117 0.067 0.000 1.119 186 I CA 0.632 61.873 61.300 -0.097 0.000 1.417 186 I CB -0.061 37.808 38.000 -0.217 0.000 1.078 186 I HN -0.115 nan 8.210 nan 0.000 0.421 187 F N 1.297 121.253 119.950 0.011 0.000 2.743 187 F HA 0.060 4.587 4.527 0.001 0.000 0.297 187 F C 2.585 178.405 175.800 0.034 0.000 1.131 187 F CA 0.437 58.499 58.000 0.103 0.000 1.426 187 F CB -1.600 37.643 39.000 0.404 0.000 1.116 187 F HN -0.009 nan 8.300 nan 0.000 0.583 188 K N 1.806 122.200 120.400 -0.009 0.000 2.113 188 K HA -0.250 4.070 4.320 0.001 0.000 0.208 188 K C 1.922 178.350 176.600 -0.286 0.000 1.047 188 K CA 2.039 58.051 56.287 -0.458 0.000 0.928 188 K CB -1.391 30.892 32.500 -0.362 0.000 0.716 188 K HN 0.577 nan 8.250 nan 0.000 0.446 189 K N -0.941 119.339 120.400 -0.200 0.000 2.218 189 K HA -0.194 4.127 4.320 0.001 0.000 0.205 189 K C 1.575 178.136 176.600 -0.066 0.000 1.046 189 K CA 1.728 57.924 56.287 -0.151 0.000 0.933 189 K CB -0.502 31.894 32.500 -0.173 0.000 0.728 189 K HN 0.489 nan 8.250 nan 0.000 0.454 190 Y N 1.825 122.196 120.300 0.118 0.000 2.632 190 Y HA 0.087 4.638 4.550 0.001 0.000 0.301 190 Y C 1.456 177.430 175.900 0.122 0.000 1.172 190 Y CA 0.098 58.278 58.100 0.133 0.000 1.328 190 Y CB -0.133 38.428 38.460 0.169 0.000 1.016 190 Y HN 0.046 nan 8.280 nan 0.000 0.529 191 K N 0.339 120.827 120.400 0.147 0.000 2.442 191 K HA -0.149 4.172 4.320 0.001 0.000 0.198 191 K C 1.044 177.732 176.600 0.146 0.000 1.044 191 K CA 1.274 57.628 56.287 0.111 0.000 0.948 191 K CB -0.172 32.279 32.500 -0.081 0.000 0.762 191 K HN 0.451 nan 8.250 nan 0.000 0.472 192 D N -0.109 120.382 120.400 0.152 0.000 2.363 192 D HA -0.169 4.472 4.640 0.001 0.000 0.220 192 D C 0.284 176.695 176.300 0.184 0.000 0.994 192 D CA 0.176 54.270 54.000 0.157 0.000 0.890 192 D CB -0.572 40.319 40.800 0.152 0.000 0.906 192 D HN 0.110 nan 8.370 nan 0.000 0.530 193 N N 0.330 119.153 118.700 0.205 0.000 2.678 193 N HA -0.220 4.520 4.740 0.001 0.000 0.249 193 N C -0.837 174.770 175.510 0.160 0.000 1.119 193 N CA 0.278 53.441 53.050 0.189 0.000 0.718 193 N CB -0.610 38.013 38.487 0.227 0.000 1.060 193 N HN 0.372 nan 8.380 nan 0.000 0.552 194 K N 0.996 121.492 120.400 0.160 0.000 2.491 194 K HA -0.009 4.312 4.320 0.001 0.000 0.279 194 K C -0.030 176.608 176.600 0.062 0.000 1.026 194 K CA 0.843 57.206 56.287 0.126 0.000 1.070 194 K CB 0.496 33.096 32.500 0.166 0.000 0.887 194 K HN 0.097 nan 8.250 nan 0.000 0.481 195 T N 3.334 117.898 114.554 0.016 0.000 2.907 195 T HA 0.619 4.970 4.350 0.001 0.000 0.292 195 T C -0.196 174.391 174.700 -0.189 0.000 1.043 195 T CA -0.687 61.360 62.100 -0.087 0.000 1.003 195 T CB 1.236 70.083 68.868 -0.034 0.000 1.084 195 T HN 0.358 nan 8.240 nan 0.000 0.483 196 I N 1.804 122.113 120.570 -0.435 0.000 2.686 196 I HA 0.377 4.548 4.170 0.001 0.000 0.295 196 I C -0.535 175.243 176.117 -0.565 0.000 1.114 196 I CA -0.932 60.070 61.300 -0.497 0.000 1.038 196 I CB 2.437 40.066 38.000 -0.617 0.000 1.238 196 I HN 0.526 nan 8.210 nan 0.000 0.420 197 N N 3.808 122.349 118.700 -0.265 0.000 2.414 197 N HA 0.174 4.914 4.740 0.001 0.000 0.256 197 N C 0.893 176.385 175.510 -0.031 0.000 1.029 197 N CA -0.472 52.499 53.050 -0.132 0.000 0.948 197 N CB 0.989 39.443 38.487 -0.056 0.000 1.102 197 N HN 0.619 nan 8.380 nan 0.000 0.496 198 M N 4.509 124.156 119.600 0.079 0.000 2.116 198 M HA -0.254 4.227 4.480 0.001 0.000 0.255 198 M C 2.142 178.558 176.300 0.194 0.000 1.075 198 M CA 2.283 57.734 55.300 0.252 0.000 1.087 198 M CB -0.616 32.125 32.600 0.235 0.000 1.340 198 M HN 0.589 nan 8.290 nan 0.000 0.402 199 K N -0.760 119.708 120.400 0.114 0.000 2.147 199 K HA -0.150 4.170 4.320 0.001 0.000 0.205 199 K C 1.590 178.246 176.600 0.093 0.000 1.049 199 K CA 2.126 58.469 56.287 0.093 0.000 0.936 199 K CB -1.471 31.062 32.500 0.055 0.000 0.722 199 K HN 0.666 nan 8.250 nan 0.000 0.446 200 D N -1.420 119.029 120.400 0.082 0.000 2.323 200 D HA 0.122 4.763 4.640 0.001 0.000 0.209 200 D C 0.066 176.410 176.300 0.074 0.000 0.973 200 D CA -0.242 53.789 54.000 0.052 0.000 0.874 200 D CB -0.270 40.536 40.800 0.011 0.000 0.930 200 D HN 0.478 nan 8.370 nan 0.000 0.521 201 F N 0.828 120.778 119.950 0.001 0.000 2.543 201 F HA 0.063 4.591 4.527 0.001 0.000 0.375 201 F C 1.562 177.378 175.800 0.027 0.000 1.075 201 F CA 0.032 58.037 58.000 0.008 0.000 1.225 201 F CB 1.117 40.165 39.000 0.080 0.000 1.099 201 F HN -0.256 nan 8.300 nan 0.000 0.561 202 S N 4.546 119.862 115.700 -0.640 0.000 2.357 202 S HA 0.121 4.592 4.470 0.001 0.000 0.209 202 S C -0.010 174.331 174.600 -0.432 0.000 1.023 202 S CA 0.819 58.808 58.200 -0.352 0.000 0.933 202 S CB -0.217 62.876 63.200 -0.178 0.000 0.897 202 S HN 0.887 nan 8.310 nan 0.000 0.529 203 H N -1.281 117.201 119.070 -0.980 0.000 2.849 203 H HA 0.396 4.953 4.556 0.001 0.000 0.271 203 H C -1.471 173.633 175.328 -0.373 0.000 1.461 203 H CA -0.742 54.967 56.048 -0.564 0.000 1.146 203 H CB 0.010 29.589 29.762 -0.305 0.000 1.834 203 H HN 0.403 nan 8.280 nan 0.000 0.555 204 F N -0.177 119.749 119.950 -0.040 0.000 2.620 204 F HA 0.731 5.258 4.527 0.001 0.000 0.320 204 F C -1.556 174.297 175.800 0.089 0.000 1.069 204 F CA -0.970 57.043 58.000 0.021 0.000 0.953 204 F CB 2.002 41.259 39.000 0.427 0.000 1.322 204 F HN 0.338 nan 8.300 nan 0.000 0.479 205 D N 2.959 123.525 120.400 0.277 0.000 2.696 205 D HA 0.370 5.011 4.640 0.001 0.000 0.251 205 D C -0.914 175.325 176.300 -0.101 0.000 1.188 205 D CA -0.027 53.965 54.000 -0.013 0.000 0.876 205 D CB 2.776 43.510 40.800 -0.111 0.000 1.334 205 D HN 0.360 nan 8.370 nan 0.000 0.540 206 I N 2.609 123.083 120.570 -0.159 0.000 2.336 206 I HA 0.268 4.438 4.170 0.001 0.000 0.292 206 I C -0.644 175.191 176.117 -0.471 0.000 0.991 206 I CA -0.504 60.700 61.300 -0.161 0.000 1.227 206 I CB 0.449 38.437 38.000 -0.019 0.000 1.366 206 I HN 0.220 nan 8.210 nan 0.000 0.466 207 Y N 6.446 126.653 120.300 -0.154 0.000 2.331 207 Y HA 0.580 5.131 4.550 0.001 0.000 0.334 207 Y C -0.098 175.393 175.900 -0.682 0.000 0.960 207 Y CA -0.629 57.169 58.100 -0.502 0.000 1.130 207 Y CB 1.672 39.794 38.460 -0.563 0.000 1.164 207 Y HN 0.303 nan 8.280 nan 0.000 0.458 208 L N 3.217 124.059 121.223 -0.634 0.000 2.362 208 L HA 0.557 4.897 4.340 0.001 0.000 0.271 208 L C -0.957 175.614 176.870 -0.499 0.000 1.002 208 L CA -0.798 53.800 54.840 -0.405 0.000 0.818 208 L CB 2.188 44.034 42.059 -0.355 0.000 1.298 208 L HN 0.556 nan 8.230 nan 0.000 0.420 209 W N 0.417 121.800 121.300 0.138 0.000 2.950 209 W HA 0.329 4.989 4.660 0.000 0.000 0.340 209 W C 0.473 177.046 176.519 0.090 0.000 1.139 209 W CA -0.537 56.868 57.345 0.101 0.000 1.188 209 W CB 2.264 31.755 29.460 0.051 0.000 1.426 209 W HN 0.578 nan 8.180 nan 0.000 0.531 210 T N -1.735 112.983 114.554 0.272 0.000 3.023 210 T HA 0.260 4.611 4.350 0.001 0.000 0.253 210 T C 0.205 174.950 174.700 0.075 0.000 1.038 210 T CA 0.250 62.410 62.100 0.100 0.000 0.962 210 T CB 0.692 69.568 68.868 0.012 0.000 1.018 210 T HN 0.175 nan 8.240 nan 0.000 0.521 211 K N 0.000 120.478 120.400 0.129 0.000 2.780 211 K HA 0.000 4.321 4.320 0.001 0.000 0.191 211 K CA 0.000 56.319 56.287 0.053 0.000 0.838 211 K CB 0.000 32.529 32.500 0.049 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543