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 2hfn_1_I DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.755 174.600 0.258 0.000 1.055 5 S CA 0.000 58.316 58.200 0.193 0.000 1.107 5 S CB 0.000 63.250 63.200 0.084 0.000 0.593 6 L N 3.308 124.647 121.223 0.192 0.000 2.418 6 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 6 L C -1.045 175.958 176.870 0.220 0.000 1.135 6 L CA 0.418 55.363 54.840 0.174 0.000 0.870 6 L CB -0.115 41.997 42.059 0.089 0.000 1.154 6 L HN 0.404 nan 8.230 nan 0.000 0.462 7 Y N 4.422 124.742 120.300 0.032 0.000 2.605 7 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 7 Y C -0.272 175.652 175.900 0.040 0.000 1.036 7 Y CA -0.868 57.251 58.100 0.031 0.000 1.065 7 Y CB 1.624 40.100 38.460 0.027 0.000 1.288 7 Y HN 0.561 nan 8.280 nan 0.000 0.481 8 R N 2.658 123.228 120.500 0.118 0.000 2.628 8 R HA 0.706 5.046 4.340 -0.000 0.000 0.288 8 R C -2.332 174.030 176.300 0.103 0.000 0.980 8 R CA -0.744 55.420 56.100 0.105 0.000 0.891 8 R CB 1.518 31.858 30.300 0.065 0.000 1.188 8 R HN 0.793 nan 8.270 nan 0.000 0.450 9 L N 5.894 127.171 121.223 0.090 0.000 2.362 9 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 9 L C -1.362 175.538 176.870 0.050 0.000 0.998 9 L CA -0.699 54.167 54.840 0.043 0.000 0.820 9 L CB 1.618 43.667 42.059 -0.016 0.000 1.270 9 L HN 0.657 nan 8.230 nan 0.000 0.415 10 I N 5.141 125.731 120.570 0.033 0.000 2.433 10 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 10 I C -1.085 175.079 176.117 0.078 0.000 1.001 10 I CA -0.680 60.632 61.300 0.020 0.000 1.119 10 I CB 1.608 39.607 38.000 -0.001 0.000 1.289 10 I HN 0.573 nan 8.210 nan 0.000 0.438 11 Y N 3.708 124.011 120.300 0.005 0.000 2.615 11 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 11 Y C -0.753 175.196 175.900 0.082 0.000 1.089 11 Y CA -1.114 57.009 58.100 0.039 0.000 1.049 11 Y CB 1.374 39.893 38.460 0.097 0.000 1.296 11 Y HN 0.526 nan 8.280 nan 0.000 0.470 12 S N 1.103 116.913 115.700 0.183 0.000 2.600 12 S HA 0.886 5.356 4.470 -0.000 0.000 0.300 12 S C -0.977 173.818 174.600 0.324 0.000 1.087 12 S CA -0.614 57.662 58.200 0.127 0.000 0.965 12 S CB 1.857 65.094 63.200 0.062 0.000 1.089 12 S HN 0.850 nan 8.310 nan 0.000 0.496 13 S N 0.222 116.105 115.700 0.305 0.000 2.618 13 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 13 S C -1.746 172.967 174.600 0.187 0.000 1.138 13 S CA -0.682 57.685 58.200 0.278 0.000 0.844 13 S CB 1.672 65.198 63.200 0.542 0.000 1.127 13 S HN 0.723 nan 8.310 nan 0.000 0.474 14 Q N 1.593 121.383 119.800 -0.018 0.000 2.368 14 Q HA 0.408 4.748 4.340 -0.000 0.000 0.263 14 Q C 0.236 176.198 176.000 -0.065 0.000 1.009 14 Q CA -0.366 55.343 55.803 -0.157 0.000 0.818 14 Q CB 1.155 29.614 28.738 -0.465 0.000 1.239 14 Q HN 0.836 nan 8.270 nan 0.000 0.464 15 G N 2.342 111.245 108.800 0.171 0.000 2.544 15 G HA2 0.330 4.290 3.960 -0.000 0.000 0.242 15 G HA3 0.330 4.290 3.960 -0.000 0.000 0.242 15 G C 0.491 175.503 174.900 0.187 0.000 1.247 15 G CA -0.543 44.747 45.100 0.317 0.000 0.840 15 G HN 0.695 nan 8.290 nan 0.000 0.578 16 I N 0.129 120.837 120.570 0.229 0.000 2.892 16 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 16 I C -1.644 174.560 176.117 0.146 0.000 1.205 16 I CA -1.579 59.846 61.300 0.207 0.000 1.409 16 I CB 0.719 38.825 38.000 0.176 0.000 1.367 16 I HN 0.209 nan 8.210 nan 0.000 0.597 17 P HA -0.116 nan 4.420 nan 0.000 0.219 17 P C 0.402 177.744 177.300 0.070 0.000 1.146 17 P CA 1.491 64.643 63.100 0.086 0.000 0.808 17 P CB -0.154 31.588 31.700 0.069 0.000 0.779 18 N N -1.185 117.554 118.700 0.066 0.000 2.398 18 N HA 0.040 4.779 4.740 -0.000 0.000 0.188 18 N C 0.257 175.792 175.510 0.041 0.000 1.122 18 N CA 0.049 53.127 53.050 0.047 0.000 0.866 18 N CB -0.721 37.788 38.487 0.038 0.000 0.970 18 N HN 0.137 nan 8.380 nan 0.000 0.462 19 L N 1.312 122.565 121.223 0.050 0.000 2.578 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.279 19 L C 0.480 177.354 176.870 0.006 0.000 1.227 19 L CA 0.443 55.292 54.840 0.015 0.000 0.900 19 L CB 0.292 42.337 42.059 -0.023 0.000 1.144 19 L HN 0.231 nan 8.230 nan 0.000 0.496 20 Q N 4.223 124.014 119.800 -0.016 0.000 2.240 20 Q HA 0.326 4.666 4.340 -0.000 0.000 0.260 20 Q C -1.602 174.380 176.000 -0.031 0.000 1.018 20 Q CA -2.000 53.798 55.803 -0.008 0.000 0.898 20 Q CB 0.771 29.506 28.738 -0.004 0.000 1.301 20 Q HN 0.258 nan 8.270 nan 0.000 0.469 21 P HA -0.210 nan 4.420 nan 0.000 0.216 21 P C 1.149 178.431 177.300 -0.030 0.000 1.150 21 P CA 1.481 64.571 63.100 -0.016 0.000 0.843 21 P CB 0.462 32.163 31.700 0.002 0.000 0.787 22 Q N -0.014 119.771 119.800 -0.025 0.000 2.124 22 Q HA -0.170 4.169 4.340 -0.000 0.000 0.202 22 Q C 1.693 177.668 176.000 -0.041 0.000 0.977 22 Q CA 1.718 57.505 55.803 -0.028 0.000 0.850 22 Q CB -1.030 27.696 28.738 -0.020 0.000 0.901 22 Q HN 0.228 nan 8.270 nan 0.000 0.429 23 D N -0.380 119.991 120.400 -0.049 0.000 2.117 23 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 23 D C 2.097 178.346 176.300 -0.085 0.000 0.987 23 D CA 1.678 55.641 54.000 -0.063 0.000 0.829 23 D CB -0.424 40.341 40.800 -0.058 0.000 0.961 23 D HN 0.382 nan 8.370 nan 0.000 0.460 24 L N 1.567 122.728 121.223 -0.103 0.000 2.042 24 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 24 L C 2.501 179.326 176.870 -0.075 0.000 1.076 24 L CA 2.463 57.242 54.840 -0.102 0.000 0.749 24 L CB -1.687 40.299 42.059 -0.120 0.000 0.893 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 K N -1.091 119.272 120.400 -0.060 0.000 2.097 25 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 25 K C 2.019 178.585 176.600 -0.055 0.000 1.049 25 K CA 1.761 58.017 56.287 -0.051 0.000 0.933 25 K CB -0.365 32.113 32.500 -0.037 0.000 0.717 25 K HN 0.651 nan 8.250 nan 0.000 0.442 26 D N 1.013 121.378 120.400 -0.059 0.000 2.097 26 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 26 D C 1.985 178.238 176.300 -0.079 0.000 0.989 26 D CA 1.295 55.258 54.000 -0.061 0.000 0.827 26 D CB -0.216 40.548 40.800 -0.059 0.000 0.966 26 D HN 0.300 nan 8.370 nan 0.000 0.456 27 I N 0.766 121.273 120.570 -0.104 0.000 2.127 27 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 27 I C 2.622 178.673 176.117 -0.109 0.000 1.075 27 I CA 0.761 61.977 61.300 -0.139 0.000 1.334 27 I CB -0.191 37.688 38.000 -0.202 0.000 1.040 27 I HN 0.035 nan 8.210 nan 0.000 0.405 28 L N 0.795 121.963 121.223 -0.091 0.000 2.017 28 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 28 L C 3.101 179.935 176.870 -0.060 0.000 1.073 28 L CA 2.268 57.062 54.840 -0.077 0.000 0.745 28 L CB -0.766 41.248 42.059 -0.075 0.000 0.894 28 L HN 0.379 nan 8.230 nan 0.000 0.432 29 E N -0.549 119.620 120.200 -0.053 0.000 2.058 29 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 29 E C 2.066 178.644 176.600 -0.037 0.000 0.997 29 E CA 1.855 58.231 56.400 -0.039 0.000 0.801 29 E CB -1.040 28.639 29.700 -0.035 0.000 0.746 29 E HN 0.602 nan 8.360 nan 0.000 0.450 30 S N 0.793 116.464 115.700 -0.047 0.000 2.359 30 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 30 S C 2.550 177.127 174.600 -0.038 0.000 1.035 30 S CA 2.050 60.223 58.200 -0.045 0.000 1.018 30 S CB -0.345 62.818 63.200 -0.061 0.000 0.876 30 S HN 0.834 nan 8.310 nan 0.000 0.448 31 S N 1.704 117.376 115.700 -0.046 0.000 2.383 31 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 31 S C 1.788 176.381 174.600 -0.012 0.000 1.026 31 S CA 0.933 59.114 58.200 -0.032 0.000 0.981 31 S CB -0.558 62.615 63.200 -0.044 0.000 0.818 31 S HN 0.546 nan 8.310 nan 0.000 0.472 32 Q N 0.364 120.156 119.800 -0.013 0.000 2.230 32 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 32 Q C 2.380 178.384 176.000 0.007 0.000 0.963 32 Q CA 0.886 56.691 55.803 0.004 0.000 0.866 32 Q CB -0.124 28.613 28.738 -0.002 0.000 0.931 32 Q HN 0.559 nan 8.270 nan 0.000 0.452 33 R N 0.359 120.857 120.500 -0.003 0.000 2.073 33 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 33 R C 1.526 177.827 176.300 0.002 0.000 1.120 33 R CA 1.273 57.372 56.100 -0.002 0.000 0.967 33 R CB 0.274 30.569 30.300 -0.009 0.000 0.862 33 R HN 0.225 nan 8.270 nan 0.000 0.436 34 N N -0.134 118.565 118.700 -0.000 0.000 2.368 34 N HA -0.040 4.700 4.740 -0.000 0.000 0.178 34 N C 1.138 176.656 175.510 0.013 0.000 1.021 34 N CA 0.691 53.742 53.050 0.002 0.000 0.875 34 N CB -0.351 38.133 38.487 -0.005 0.000 1.020 34 N HN 0.119 nan 8.380 nan 0.000 0.433 35 N N 1.561 120.272 118.700 0.018 0.000 2.069 35 N HA -0.063 4.677 4.740 -0.000 0.000 0.191 35 N C -1.027 174.506 175.510 0.037 0.000 1.031 35 N CA 1.164 54.233 53.050 0.032 0.000 0.852 35 N CB -1.469 37.043 38.487 0.041 0.000 1.018 35 N HN 0.217 nan 8.380 nan 0.000 0.423 36 P HA -0.118 nan 4.420 nan 0.000 0.215 36 P C 0.986 178.304 177.300 0.031 0.000 1.157 36 P CA 1.860 64.983 63.100 0.038 0.000 0.874 36 P CB -0.113 31.608 31.700 0.035 0.000 0.790 37 A N -0.773 122.061 122.820 0.024 0.000 2.015 37 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 37 A C 1.839 179.436 177.584 0.021 0.000 1.163 37 A CA 1.513 53.561 52.037 0.020 0.000 0.646 37 A CB -1.120 17.889 19.000 0.014 0.000 0.806 37 A HN 0.149 nan 8.150 nan 0.000 0.448 38 N N -0.508 118.206 118.700 0.024 0.000 2.322 38 N HA 0.133 4.873 4.740 -0.000 0.000 0.194 38 N C 1.101 176.631 175.510 0.034 0.000 1.126 38 N CA 0.871 53.937 53.050 0.027 0.000 0.845 38 N CB 0.160 38.663 38.487 0.027 0.000 0.976 38 N HN 0.562 nan 8.380 nan 0.000 0.475 39 G N 0.920 109.742 108.800 0.037 0.000 2.258 39 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.274 39 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.274 39 G C -0.002 174.932 174.900 0.056 0.000 1.021 39 G CA -0.035 45.091 45.100 0.044 0.000 0.798 39 G HN 0.238 nan 8.290 nan 0.000 0.507 40 I N 1.512 122.118 120.570 0.058 0.000 2.365 40 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 40 I C 1.003 177.170 176.117 0.084 0.000 1.004 40 I CA 0.291 61.633 61.300 0.070 0.000 1.311 40 I CB 0.903 38.941 38.000 0.064 0.000 1.401 40 I HN 0.325 nan 8.210 nan 0.000 0.491 41 T N 1.741 116.355 114.554 0.101 0.000 2.916 41 T HA 0.942 5.292 4.350 -0.000 0.000 0.292 41 T C -0.113 174.661 174.700 0.124 0.000 1.064 41 T CA -0.502 61.680 62.100 0.136 0.000 1.011 41 T CB 2.724 71.683 68.868 0.152 0.000 1.152 41 T HN 0.989 nan 8.240 nan 0.000 0.510 42 G N -0.004 108.889 108.800 0.155 0.000 2.367 42 G HA2 0.470 4.430 3.960 -0.000 0.000 0.272 42 G HA3 0.470 4.430 3.960 -0.000 0.000 0.272 42 G C -2.425 172.468 174.900 -0.012 0.000 1.271 42 G CA -0.227 44.846 45.100 -0.046 0.000 0.893 42 G HN 1.365 nan 8.290 nan 0.000 0.485 43 L N -0.810 120.274 121.223 -0.231 0.000 2.549 43 L HA 0.881 5.221 4.340 -0.000 0.000 0.259 43 L C -1.974 174.792 176.870 -0.173 0.000 0.934 43 L CA -0.718 54.024 54.840 -0.163 0.000 0.865 43 L CB 1.979 43.958 42.059 -0.134 0.000 1.352 43 L HN 1.040 nan 8.230 nan 0.000 0.410 44 L N 4.956 126.104 121.223 -0.124 0.000 2.333 44 L HA 0.748 5.088 4.340 -0.000 0.000 0.280 44 L C -1.154 175.709 176.870 -0.012 0.000 1.004 44 L CA -0.100 54.704 54.840 -0.060 0.000 0.820 44 L CB 1.480 43.515 42.059 -0.040 0.000 1.247 44 L HN 0.868 nan 8.230 nan 0.000 0.416 45 C N 5.114 124.448 119.300 0.057 0.000 2.351 45 C HA 0.585 5.045 4.460 -0.000 0.000 0.326 45 C C -1.105 173.993 174.990 0.180 0.000 1.272 45 C CA -0.578 58.495 59.018 0.091 0.000 1.650 45 C CB 0.445 28.259 27.740 0.123 0.000 2.257 45 C HN 0.778 nan 8.230 nan 0.000 0.505 46 Y N 4.288 124.574 120.300 -0.022 0.000 2.328 46 Y HA 0.545 5.095 4.550 -0.000 0.000 0.333 46 Y C 0.026 175.834 175.900 -0.153 0.000 0.958 46 Y CA -0.115 57.889 58.100 -0.161 0.000 1.167 46 Y CB 1.433 39.782 38.460 -0.184 0.000 1.151 46 Y HN 0.655 nan 8.280 nan 0.000 0.470 47 S N 7.503 122.821 115.700 -0.636 0.000 2.406 47 S HA 0.324 4.794 4.470 -0.000 0.000 0.224 47 S C -1.234 172.910 174.600 -0.760 0.000 1.426 47 S CA -1.027 56.842 58.200 -0.551 0.000 1.179 47 S CB -0.384 62.647 63.200 -0.282 0.000 1.042 47 S HN 0.535 nan 8.310 nan 0.000 0.479 48 K N 3.962 123.723 120.400 -1.066 0.000 2.511 48 K HA 0.028 4.348 4.320 -0.000 0.000 0.277 48 K C -1.955 174.403 176.600 -0.405 0.000 1.025 48 K CA -0.904 54.864 56.287 -0.865 0.000 1.112 48 K CB -0.515 31.702 32.500 -0.473 0.000 0.859 48 K HN 0.372 nan 8.250 nan 0.000 0.485 49 P HA 0.117 nan 4.420 nan 0.000 0.262 49 P C -0.471 176.689 177.300 -0.233 0.000 1.304 49 P CA -0.071 62.910 63.100 -0.199 0.000 0.859 49 P CB 0.589 32.255 31.700 -0.057 0.000 1.310 50 A N 0.182 122.790 122.820 -0.354 0.000 2.303 50 A HA 0.624 4.944 4.320 -0.000 0.000 0.317 50 A C -0.677 176.735 177.584 -0.287 0.000 1.149 50 A CA -0.421 51.484 52.037 -0.221 0.000 0.822 50 A CB 0.315 19.226 19.000 -0.148 0.000 1.131 50 A HN 0.018 nan 8.150 nan 0.000 0.493 51 F N 0.571 120.591 119.950 0.117 0.000 2.458 51 F HA 0.602 5.129 4.527 -0.000 0.000 0.330 51 F C -0.089 175.687 175.800 -0.041 0.000 1.082 51 F CA -0.637 57.425 58.000 0.104 0.000 0.995 51 F CB 2.019 41.114 39.000 0.158 0.000 1.170 51 F HN 0.431 nan 8.300 nan 0.000 0.478 52 L N 3.348 124.632 121.223 0.102 0.000 2.406 52 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 52 L C -1.223 175.539 176.870 -0.180 0.000 0.980 52 L CA -0.190 54.596 54.840 -0.091 0.000 0.831 52 L CB 1.703 43.735 42.059 -0.045 0.000 1.253 52 L HN 0.700 nan 8.230 nan 0.000 0.406 53 Q N 3.099 122.622 119.800 -0.462 0.000 2.372 53 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 53 Q C -2.034 173.782 176.000 -0.307 0.000 1.078 53 Q CA -0.724 54.847 55.803 -0.387 0.000 0.806 53 Q CB 2.907 31.399 28.738 -0.409 0.000 1.332 53 Q HN 0.623 nan 8.270 nan 0.000 0.435 54 V N 5.538 125.307 119.914 -0.242 0.000 2.459 54 V HA 0.602 4.721 4.120 -0.000 0.000 0.295 54 V C -1.328 174.681 176.094 -0.141 0.000 1.029 54 V CA -0.496 61.677 62.300 -0.212 0.000 0.874 54 V CB 1.350 32.945 31.823 -0.380 0.000 0.985 54 V HN 0.771 nan 8.190 nan 0.000 0.438 55 L N 6.277 127.495 121.223 -0.009 0.000 2.365 55 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 55 L C -0.462 176.454 176.870 0.076 0.000 1.000 55 L CA -0.495 54.376 54.840 0.052 0.000 0.819 55 L CB 2.111 44.245 42.059 0.126 0.000 1.284 55 L HN 0.625 nan 8.230 nan 0.000 0.418 56 E N 1.436 121.693 120.200 0.094 0.000 2.266 56 E HA 0.835 5.185 4.350 -0.000 0.000 0.268 56 E C -0.356 176.312 176.600 0.114 0.000 0.879 56 E CA -0.766 55.707 56.400 0.123 0.000 0.762 56 E CB 2.859 32.650 29.700 0.150 0.000 1.199 56 E HN 0.755 nan 8.360 nan 0.000 0.422 57 G N 1.147 110.020 108.800 0.123 0.000 2.327 57 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.291 57 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.291 57 G C -1.355 173.614 174.900 0.116 0.000 1.290 57 G CA -0.983 44.178 45.100 0.102 0.000 0.857 57 G HN 0.522 nan 8.290 nan 0.000 0.520 58 E N -0.457 119.792 120.200 0.081 0.000 2.413 58 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 58 E C 1.583 178.194 176.600 0.019 0.000 1.015 58 E CA 0.154 56.592 56.400 0.064 0.000 0.916 58 E CB 0.970 30.693 29.700 0.038 0.000 0.947 58 E HN 0.653 nan 8.360 nan 0.000 0.440 59 C N 4.435 123.700 119.300 -0.058 0.000 2.376 59 C HA -0.207 4.253 4.460 -0.000 0.000 0.275 59 C C 2.373 177.250 174.990 -0.189 0.000 1.200 59 C CA 1.872 60.689 59.018 -0.335 0.000 1.756 59 C CB -0.995 26.374 27.740 -0.618 0.000 2.050 59 C HN 1.046 nan 8.230 nan 0.000 0.460 60 E N -0.887 119.250 120.200 -0.105 0.000 2.085 60 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 60 E C 2.298 178.891 176.600 -0.012 0.000 0.994 60 E CA 1.438 57.806 56.400 -0.054 0.000 0.801 60 E CB -0.110 29.569 29.700 -0.035 0.000 0.743 60 E HN 0.647 nan 8.360 nan 0.000 0.453 61 Q N 0.010 119.811 119.800 0.002 0.000 2.083 61 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 61 Q C 2.442 178.471 176.000 0.048 0.000 0.969 61 Q CA 0.970 56.790 55.803 0.027 0.000 0.838 61 Q CB -0.441 28.317 28.738 0.032 0.000 0.900 61 Q HN 0.254 nan 8.270 nan 0.000 0.436 62 V N 2.437 122.380 119.914 0.048 0.000 2.332 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 62 V C 2.095 178.251 176.094 0.103 0.000 1.055 62 V CA 1.814 64.160 62.300 0.077 0.000 1.038 62 V CB -0.561 31.314 31.823 0.086 0.000 0.651 62 V HN 0.389 nan 8.190 nan 0.000 0.450 63 N N -0.453 118.299 118.700 0.087 0.000 2.142 63 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 63 N C 1.992 177.683 175.510 0.301 0.000 1.023 63 N CA 1.181 54.358 53.050 0.213 0.000 0.852 63 N CB -0.236 38.340 38.487 0.148 0.000 0.998 63 N HN 0.506 nan 8.380 nan 0.000 0.424 64 E N 1.047 121.335 120.200 0.148 0.000 2.058 64 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 64 E C 1.402 178.058 176.600 0.093 0.000 0.997 64 E CA 1.308 57.772 56.400 0.106 0.000 0.801 64 E CB -0.153 29.576 29.700 0.048 0.000 0.746 64 E HN 0.238 nan 8.360 nan 0.000 0.450 65 T N 0.313 114.915 114.554 0.078 0.000 2.708 65 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 65 T C 1.672 176.380 174.700 0.013 0.000 1.037 65 T CA 1.515 63.642 62.100 0.046 0.000 1.146 65 T CB -0.691 68.213 68.868 0.060 0.000 0.865 65 T HN 0.342 nan 8.240 nan 0.000 0.435 66 Y N 1.614 121.867 120.300 -0.078 0.000 2.081 66 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 66 Y C 2.654 178.378 175.900 -0.293 0.000 1.163 66 Y CA 1.782 59.743 58.100 -0.232 0.000 1.135 66 Y CB -0.326 37.941 38.460 -0.321 0.000 0.970 66 Y HN 0.376 nan 8.280 nan 0.000 0.498 67 H N -0.408 118.551 119.070 -0.185 0.000 2.457 67 H HA -0.095 4.461 4.556 -0.000 0.000 0.294 67 H C 2.350 177.540 175.328 -0.231 0.000 1.064 67 H CA 1.512 57.414 56.048 -0.244 0.000 1.330 67 H CB -0.186 29.542 29.762 -0.056 0.000 1.395 67 H HN 0.388 nan 8.280 nan 0.000 0.541 68 R N 1.003 121.458 120.500 -0.075 0.000 2.066 68 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 68 R C 2.349 178.566 176.300 -0.138 0.000 1.131 68 R CA 0.944 56.998 56.100 -0.078 0.000 0.955 68 R CB -0.184 30.090 30.300 -0.043 0.000 0.851 68 R HN 0.154 nan 8.270 nan 0.000 0.432 69 I N 0.725 121.170 120.570 -0.207 0.000 2.208 69 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 69 I C 2.434 178.445 176.117 -0.177 0.000 1.097 69 I CA 1.460 62.637 61.300 -0.206 0.000 1.363 69 I CB -0.394 37.463 38.000 -0.237 0.000 1.051 69 I HN 0.213 nan 8.210 nan 0.000 0.413 70 V N 0.200 119.847 119.914 -0.445 0.000 2.720 70 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 70 V C 2.113 178.112 176.094 -0.159 0.000 1.082 70 V CA 1.626 63.693 62.300 -0.389 0.000 1.101 70 V CB -0.520 30.967 31.823 -0.559 0.000 0.693 70 V HN 0.439 nan 8.190 nan 0.000 0.479 71 Q N 0.499 120.233 119.800 -0.110 0.000 2.482 71 Q HA 0.094 4.434 4.340 -0.000 0.000 0.209 71 Q C 0.723 176.717 176.000 -0.009 0.000 0.961 71 Q CA 0.451 56.225 55.803 -0.049 0.000 0.945 71 Q CB -0.565 28.145 28.738 -0.046 0.000 1.012 71 Q HN 0.753 nan 8.270 nan 0.000 0.515 72 D N 0.749 121.162 120.400 0.022 0.000 2.383 72 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 72 D C 0.912 177.268 176.300 0.094 0.000 1.166 72 D CA 0.456 54.468 54.000 0.018 0.000 0.879 72 D CB 1.002 41.751 40.800 -0.085 0.000 1.164 72 D HN 0.287 nan 8.370 nan 0.000 0.462 73 E N 3.889 124.118 120.200 0.047 0.000 2.409 73 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 73 E C 1.769 178.431 176.600 0.103 0.000 1.024 73 E CA 0.872 57.313 56.400 0.069 0.000 0.861 73 E CB -0.394 29.327 29.700 0.035 0.000 0.788 73 E HN 0.549 nan 8.360 nan 0.000 0.521 74 R N -0.591 119.953 120.500 0.073 0.000 2.313 74 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 74 R C 0.612 177.044 176.300 0.220 0.000 0.958 74 R CA 0.823 56.970 56.100 0.079 0.000 1.047 74 R CB -0.223 30.056 30.300 -0.035 0.000 0.955 74 R HN 0.882 nan 8.270 nan 0.000 0.481 75 H N -2.028 117.094 119.070 0.087 0.000 3.017 75 H HA 0.372 4.928 4.556 -0.000 0.000 0.346 75 H C -0.956 174.436 175.328 0.107 0.000 1.286 75 H CA -1.312 54.800 56.048 0.107 0.000 1.120 75 H CB 1.353 31.199 29.762 0.141 0.000 1.860 75 H HN 0.012 nan 8.280 nan 0.000 0.542 76 H N -0.932 118.171 119.070 0.055 0.000 2.942 76 H HA 0.379 4.935 4.556 -0.000 0.000 0.316 76 H C -0.716 174.576 175.328 -0.059 0.000 1.323 76 H CA -0.711 55.305 56.048 -0.052 0.000 1.144 76 H CB 1.444 31.215 29.762 0.014 0.000 1.866 76 H HN 0.765 nan 8.280 nan 0.000 0.545 77 S N 0.934 116.721 115.700 0.146 0.000 3.706 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.363 77 S C -2.482 172.131 174.600 0.021 0.000 0.999 77 S CA 0.441 58.707 58.200 0.110 0.000 1.143 77 S CB -1.721 61.611 63.200 0.219 0.000 0.902 77 S HN 0.657 nan 8.310 nan 0.000 0.476 78 P HA 0.235 nan 4.420 nan 0.000 0.271 78 P C -0.547 176.811 177.300 0.097 0.000 1.216 78 P CA 0.132 63.237 63.100 0.009 0.000 0.771 78 P CB 0.538 32.161 31.700 -0.127 0.000 0.864 79 Q N 2.881 122.782 119.800 0.168 0.000 2.320 79 Q HA 0.412 4.752 4.340 -0.000 0.000 0.268 79 Q C -0.029 176.065 176.000 0.157 0.000 1.023 79 Q CA -0.650 55.232 55.803 0.131 0.000 0.744 79 Q CB 1.630 30.428 28.738 0.100 0.000 1.246 79 Q HN 0.506 nan 8.270 nan 0.000 0.462 80 I N 3.256 123.878 120.570 0.087 0.000 2.517 80 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 80 I C 1.412 177.549 176.117 0.034 0.000 1.106 80 I CA 0.255 61.567 61.300 0.020 0.000 1.402 80 I CB 0.448 38.384 38.000 -0.108 0.000 1.399 80 I HN 0.591 nan 8.210 nan 0.000 0.535 81 I N 4.176 124.772 120.570 0.044 0.000 2.628 81 I HA 0.101 4.271 4.170 -0.000 0.000 0.255 81 I C 0.907 177.034 176.117 0.017 0.000 1.119 81 I CA 0.711 62.030 61.300 0.032 0.000 1.448 81 I CB 0.237 38.256 38.000 0.032 0.000 1.133 81 I HN 0.637 nan 8.210 nan 0.000 0.438 82 E N -0.385 119.821 120.200 0.009 0.000 2.372 82 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 82 E C -1.939 174.659 176.600 -0.004 0.000 0.946 82 E CA -0.656 55.746 56.400 0.004 0.000 0.769 82 E CB 2.741 32.447 29.700 0.009 0.000 1.230 82 E HN 0.087 nan 8.360 nan 0.000 0.442 83 C N 6.209 125.512 119.300 0.004 0.000 2.607 83 C HA 0.835 5.295 4.460 -0.000 0.000 0.350 83 C C -1.344 173.663 174.990 0.029 0.000 1.101 83 C CA -0.303 58.740 59.018 0.043 0.000 1.282 83 C CB 0.024 27.793 27.740 0.049 0.000 1.825 83 C HN 0.794 nan 8.230 nan 0.000 0.460 84 M N 5.340 124.874 119.600 -0.110 0.000 2.643 84 M HA 0.646 5.125 4.480 -0.000 0.000 0.276 84 M C -3.135 172.615 176.300 -0.916 0.000 1.200 84 M CA -1.413 53.660 55.300 -0.377 0.000 0.863 84 M CB 1.564 34.050 32.600 -0.190 0.000 1.711 84 M HN 0.225 nan 8.290 nan 0.000 0.492 85 P HA 0.383 nan 4.420 nan 0.000 0.269 85 P C -1.104 175.988 177.300 -0.347 0.000 1.209 85 P CA -0.111 62.502 63.100 -0.811 0.000 0.776 85 P CB 0.289 31.743 31.700 -0.411 0.000 0.876 86 I N -1.305 119.147 120.570 -0.195 0.000 2.892 86 I HA 0.535 4.705 4.170 -0.000 0.000 0.306 86 I C 1.019 177.109 176.117 -0.045 0.000 1.078 86 I CA -1.225 60.021 61.300 -0.090 0.000 1.032 86 I CB 2.405 40.379 38.000 -0.043 0.000 1.229 86 I HN 0.016 nan 8.210 nan 0.000 0.435 87 R N 2.230 122.710 120.500 -0.033 0.000 2.073 87 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 87 R C 0.295 176.588 176.300 -0.012 0.000 1.120 87 R CA 1.090 57.177 56.100 -0.021 0.000 0.967 87 R CB -0.471 29.816 30.300 -0.022 0.000 0.862 87 R HN 0.824 nan 8.270 nan 0.000 0.436 88 R N -0.580 119.913 120.500 -0.012 0.000 2.712 88 R HA 0.407 4.747 4.340 -0.000 0.000 0.272 88 R C -1.077 175.220 176.300 -0.006 0.000 1.032 88 R CA -0.863 55.230 56.100 -0.011 0.000 0.874 88 R CB 1.397 31.683 30.300 -0.025 0.000 1.256 88 R HN -0.209 nan 8.270 nan 0.000 0.468 89 R N 0.693 121.190 120.500 -0.003 0.000 2.560 89 R HA 0.222 4.562 4.340 -0.000 0.000 0.270 89 R C -0.105 176.157 176.300 -0.064 0.000 1.074 89 R CA -0.212 55.896 56.100 0.012 0.000 1.140 89 R CB 0.599 30.917 30.300 0.031 0.000 1.073 89 R HN 0.732 nan 8.270 nan 0.000 0.527 90 N N -0.574 118.063 118.700 -0.105 0.000 2.257 90 N HA 0.109 4.849 4.740 -0.000 0.000 0.200 90 N C -0.249 174.860 175.510 -0.667 0.000 1.163 90 N CA 0.102 52.913 53.050 -0.398 0.000 0.891 90 N CB 0.423 38.575 38.487 -0.558 0.000 1.067 90 N HN 0.285 nan 8.380 nan 0.000 0.497 91 F N 0.567 120.456 119.950 -0.101 0.000 2.773 91 F HA 0.323 4.850 4.527 -0.000 0.000 0.189 91 F C 1.687 177.378 175.800 -0.181 0.000 1.212 91 F CA -0.052 57.853 58.000 -0.158 0.000 0.950 91 F CB -0.034 38.977 39.000 0.017 0.000 2.157 91 F HN -0.045 nan 8.300 nan 0.000 0.590 92 E N -0.650 119.594 120.200 0.074 0.000 4.374 92 E HA -0.215 4.135 4.350 -0.000 0.000 0.251 92 E C 1.007 177.564 176.600 -0.073 0.000 0.709 92 E CA 1.252 57.649 56.400 -0.005 0.000 2.266 92 E CB -1.916 27.763 29.700 -0.035 0.000 1.709 92 E HN 0.493 nan 8.360 nan 0.000 0.570 93 V N -1.501 118.264 119.914 -0.249 0.000 3.217 93 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 93 V C 0.741 176.783 176.094 -0.088 0.000 1.135 93 V CA 1.073 63.209 62.300 -0.273 0.000 1.142 93 V CB -0.773 30.770 31.823 -0.468 0.000 0.754 93 V HN 0.275 nan 8.190 nan 0.000 0.484 94 W N 1.120 122.465 121.300 0.076 0.000 2.619 94 W HA 0.588 5.248 4.660 -0.000 0.000 0.327 94 W C 1.419 177.970 176.519 0.052 0.000 1.027 94 W CA -0.726 56.657 57.345 0.063 0.000 1.233 94 W CB 1.196 30.700 29.460 0.074 0.000 1.370 94 W HN 0.210 nan 8.180 nan 0.000 0.453 95 S N 2.002 117.850 115.700 0.247 0.000 2.365 95 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 95 S C 0.681 175.361 174.600 0.134 0.000 1.039 95 S CA 1.328 59.617 58.200 0.147 0.000 1.033 95 S CB 0.087 63.344 63.200 0.095 0.000 0.887 95 S HN 0.459 nan 8.310 nan 0.000 0.447 96 M N -0.427 119.248 119.600 0.125 0.000 2.569 96 M HA 0.429 4.909 4.480 -0.000 0.000 0.287 96 M C -2.077 174.180 176.300 -0.072 0.000 1.130 96 M CA -0.345 54.984 55.300 0.047 0.000 0.885 96 M CB 1.869 34.467 32.600 -0.004 0.000 1.759 96 M HN 0.328 nan 8.290 nan 0.000 0.515 97 Q N 1.636 121.315 119.800 -0.201 0.000 2.423 97 Q HA 0.949 5.289 4.340 -0.000 0.000 0.278 97 Q C -1.837 173.986 176.000 -0.294 0.000 1.097 97 Q CA -0.786 54.768 55.803 -0.414 0.000 0.809 97 Q CB 2.642 30.789 28.738 -0.986 0.000 1.391 97 Q HN 0.959 nan 8.270 nan 0.000 0.428 98 A N 3.174 125.838 122.820 -0.260 0.000 2.371 98 A HA 0.763 5.083 4.320 -0.000 0.000 0.311 98 A C -1.165 176.288 177.584 -0.218 0.000 1.068 98 A CA -0.547 51.385 52.037 -0.175 0.000 0.744 98 A CB 0.839 19.785 19.000 -0.089 0.000 1.239 98 A HN 0.661 nan 8.150 nan 0.000 0.435 99 I N 2.004 122.449 120.570 -0.208 0.000 2.466 99 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 99 I C 0.297 176.358 176.117 -0.093 0.000 1.026 99 I CA -0.480 60.642 61.300 -0.297 0.000 1.078 99 I CB 2.627 40.275 38.000 -0.588 0.000 1.249 99 I HN 0.747 nan 8.210 nan 0.000 0.429 100 T N 3.275 117.815 114.554 -0.023 0.000 2.806 100 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 100 T C -0.462 174.275 174.700 0.061 0.000 0.966 100 T CA -0.647 61.492 62.100 0.065 0.000 1.060 100 T CB 1.491 70.427 68.868 0.115 0.000 0.927 100 T HN 0.219 nan 8.240 nan 0.000 0.485 101 V N 5.688 125.622 119.914 0.033 0.000 2.443 101 V HA 0.572 4.692 4.120 -0.000 0.000 0.293 101 V C -0.012 176.076 176.094 -0.010 0.000 1.021 101 V CA -0.744 61.596 62.300 0.067 0.000 0.848 101 V CB 0.689 32.590 31.823 0.131 0.000 0.998 101 V HN 1.158 nan 8.190 nan 0.000 0.424 102 N N 1.579 120.288 118.700 0.014 0.000 3.449 102 N HA 0.325 5.065 4.740 -0.000 0.000 0.312 102 N C 0.519 176.031 175.510 0.004 0.000 1.582 102 N CA -0.090 52.946 53.050 -0.024 0.000 0.850 102 N CB 1.405 39.864 38.487 -0.048 0.000 1.822 102 N HN 0.253 nan 8.380 nan 0.000 0.577 103 D N -0.064 120.330 120.400 -0.009 0.000 2.348 103 D HA 0.138 4.778 4.640 -0.000 0.000 0.216 103 D C 1.602 177.911 176.300 0.014 0.000 0.970 103 D CA 0.737 54.738 54.000 0.002 0.000 0.889 103 D CB -0.393 40.402 40.800 -0.009 0.000 0.912 103 D HN 0.381 nan 8.370 nan 0.000 0.524 104 L N 0.153 121.387 121.223 0.018 0.000 2.640 104 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 104 L C 0.743 177.635 176.870 0.037 0.000 1.123 104 L CA -0.146 54.709 54.840 0.024 0.000 0.900 104 L CB 0.348 42.421 42.059 0.024 0.000 1.146 104 L HN 0.010 nan 8.230 nan 0.000 0.484 105 S N 0.086 115.816 115.700 0.050 0.000 2.584 105 S HA 0.076 4.546 4.470 -0.000 0.000 0.270 105 S C 0.672 175.300 174.600 0.047 0.000 1.346 105 S CA -0.222 58.020 58.200 0.070 0.000 1.018 105 S CB 0.894 64.158 63.200 0.108 0.000 0.899 105 S HN 0.135 nan 8.310 nan 0.000 0.542 106 T N 2.836 117.409 114.554 0.031 0.000 2.908 106 T HA -0.033 4.317 4.350 -0.000 0.000 0.325 106 T C 1.480 176.194 174.700 0.024 0.000 1.092 106 T CA -0.063 62.040 62.100 0.005 0.000 1.125 106 T CB 0.188 69.030 68.868 -0.043 0.000 1.016 106 T HN 0.539 nan 8.240 nan 0.000 0.550 107 E N 1.682 121.892 120.200 0.016 0.000 2.118 107 E HA -0.177 4.172 4.350 -0.000 0.000 0.195 107 E C 2.123 178.744 176.600 0.033 0.000 0.992 107 E CA 1.178 57.593 56.400 0.025 0.000 0.804 107 E CB -0.226 29.483 29.700 0.016 0.000 0.741 107 E HN 0.745 nan 8.360 nan 0.000 0.458 108 Q N 0.689 120.502 119.800 0.021 0.000 2.061 108 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 108 Q C 2.202 178.240 176.000 0.065 0.000 0.984 108 Q CA 1.624 57.444 55.803 0.029 0.000 0.846 108 Q CB 0.133 28.871 28.738 0.001 0.000 0.902 108 Q HN 0.109 nan 8.270 nan 0.000 0.421 109 V N 1.102 121.058 119.914 0.070 0.000 2.358 109 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 109 V C 2.176 178.374 176.094 0.174 0.000 1.047 109 V CA 2.007 64.392 62.300 0.141 0.000 1.035 109 V CB -0.448 31.473 31.823 0.163 0.000 0.658 109 V HN 0.333 nan 8.190 nan 0.000 0.452 110 K N -0.243 120.231 120.400 0.124 0.000 2.097 110 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 110 K C 2.173 178.844 176.600 0.117 0.000 1.049 110 K CA 1.829 58.185 56.287 0.115 0.000 0.933 110 K CB -0.378 32.169 32.500 0.078 0.000 0.717 110 K HN 0.467 nan 8.250 nan 0.000 0.442 111 T N 1.759 116.374 114.554 0.102 0.000 2.857 111 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 111 T C 1.720 176.497 174.700 0.129 0.000 1.048 111 T CA 0.694 62.846 62.100 0.087 0.000 1.139 111 T CB -0.121 68.782 68.868 0.058 0.000 0.874 111 T HN 0.078 nan 8.240 nan 0.000 0.455 112 L N 1.428 122.764 121.223 0.189 0.000 2.017 112 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 112 L C 2.416 179.565 176.870 0.466 0.000 1.073 112 L CA 1.490 56.517 54.840 0.311 0.000 0.745 112 L CB -0.669 41.569 42.059 0.298 0.000 0.894 112 L HN 0.058 nan 8.230 nan 0.000 0.432 113 V N -0.623 119.538 119.914 0.411 0.000 2.287 113 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 113 V C 2.491 178.677 176.094 0.153 0.000 1.053 113 V CA 1.812 64.265 62.300 0.255 0.000 1.027 113 V CB -0.709 31.195 31.823 0.135 0.000 0.646 113 V HN 0.449 nan 8.190 nan 0.000 0.447 114 L N 0.202 121.497 121.223 0.120 0.000 2.083 114 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 114 L C 2.424 179.307 176.870 0.022 0.000 1.083 114 L CA 2.042 56.912 54.840 0.050 0.000 0.752 114 L CB -0.765 41.312 42.059 0.032 0.000 0.899 114 L HN 0.275 nan 8.230 nan 0.000 0.433 115 K N -1.894 118.530 120.400 0.041 0.000 2.147 115 K HA -0.204 4.115 4.320 -0.000 0.000 0.205 115 K C 1.398 177.853 176.600 -0.241 0.000 1.049 115 K CA 1.667 57.889 56.287 -0.110 0.000 0.936 115 K CB -0.133 32.278 32.500 -0.148 0.000 0.722 115 K HN 0.400 nan 8.250 nan 0.000 0.446 116 Y N -0.393 119.943 120.300 0.060 0.000 2.458 116 Y HA 0.126 4.676 4.550 -0.000 0.000 0.256 116 Y C 0.414 176.302 175.900 -0.020 0.000 1.159 116 Y CA -0.167 57.958 58.100 0.041 0.000 1.261 116 Y CB 0.966 39.485 38.460 0.099 0.000 1.119 116 Y HN 0.042 nan 8.280 nan 0.000 0.524 117 S N -2.624 113.114 115.700 0.064 0.000 2.672 117 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 117 S C 0.934 175.499 174.600 -0.059 0.000 1.171 117 S CA -0.374 57.832 58.200 0.010 0.000 0.817 117 S CB 0.833 64.034 63.200 0.001 0.000 1.150 117 S HN 0.058 nan 8.310 nan 0.000 0.478 118 G N -0.656 108.095 108.800 -0.082 0.000 2.484 118 G HA2 0.340 4.300 3.960 -0.000 0.000 0.218 118 G HA3 0.340 4.300 3.960 -0.000 0.000 0.218 118 G C -0.152 174.322 174.900 -0.710 0.000 1.130 118 G CA 0.579 45.475 45.100 -0.340 0.000 0.784 118 G HN 0.462 nan 8.290 nan 0.000 0.543 119 F N -2.869 117.067 119.950 -0.023 0.000 2.726 119 F HA 0.406 4.933 4.527 -0.000 0.000 0.324 119 F C 1.220 177.009 175.800 -0.019 0.000 1.140 119 F CA -0.807 57.180 58.000 -0.022 0.000 0.964 119 F CB 1.040 40.023 39.000 -0.029 0.000 1.399 119 F HN -0.289 nan 8.300 nan 0.000 0.491 120 T N -0.694 113.994 114.554 0.225 0.000 3.055 120 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 120 T C 0.581 175.331 174.700 0.083 0.000 1.111 120 T CA 1.263 63.436 62.100 0.122 0.000 1.118 120 T CB -0.323 68.606 68.868 0.102 0.000 0.909 120 T HN 0.602 nan 8.240 nan 0.000 0.501 121 T N 1.131 115.731 114.554 0.078 0.000 2.799 121 T HA 0.537 4.887 4.350 -0.000 0.000 0.286 121 T C -0.284 174.398 174.700 -0.031 0.000 0.973 121 T CA -0.920 61.176 62.100 -0.007 0.000 1.035 121 T CB 0.898 69.726 68.868 -0.066 0.000 0.932 121 T HN 0.002 nan 8.240 nan 0.000 0.469 122 L N 4.004 125.168 121.223 -0.097 0.000 2.418 122 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 122 L C 0.281 177.062 176.870 -0.148 0.000 1.135 122 L CA 0.314 55.047 54.840 -0.178 0.000 0.870 122 L CB 0.044 41.942 42.059 -0.267 0.000 1.154 122 L HN 0.726 nan 8.230 nan 0.000 0.462 123 R N 6.230 126.662 120.500 -0.114 0.000 2.402 123 R HA 0.313 4.653 4.340 -0.000 0.000 0.290 123 R C -1.796 174.456 176.300 -0.079 0.000 1.321 123 R CA -1.345 54.708 56.100 -0.079 0.000 1.283 123 R CB 0.773 31.060 30.300 -0.023 0.000 1.111 123 R HN 0.479 nan 8.270 nan 0.000 0.578 124 P HA -0.192 nan 4.420 nan 0.000 0.216 124 P C 0.875 178.154 177.300 -0.034 0.000 1.150 124 P CA 1.219 64.271 63.100 -0.080 0.000 0.837 124 P CB 0.286 31.949 31.700 -0.062 0.000 0.786 125 S N -1.644 114.047 115.700 -0.015 0.000 2.660 125 S HA 0.212 4.682 4.470 -0.000 0.000 0.228 125 S C 1.464 176.070 174.600 0.010 0.000 0.966 125 S CA 0.557 58.762 58.200 0.009 0.000 0.940 125 S CB -0.846 62.364 63.200 0.018 0.000 0.773 125 S HN 0.120 nan 8.310 nan 0.000 0.535 126 A N 0.273 123.094 122.820 0.002 0.000 2.469 126 A HA 0.610 4.929 4.320 -0.000 0.000 0.245 126 A C 0.421 178.013 177.584 0.013 0.000 1.221 126 A CA -0.442 51.604 52.037 0.015 0.000 0.946 126 A CB 0.067 19.083 19.000 0.027 0.000 1.049 126 A HN 0.550 nan 8.150 nan 0.000 0.529 127 M N 1.464 121.066 119.600 0.003 0.000 2.404 127 M HA 0.376 4.856 4.480 -0.000 0.000 0.338 127 M C -0.524 175.790 176.300 0.023 0.000 1.150 127 M CA -0.970 54.339 55.300 0.014 0.000 1.016 127 M CB 1.494 34.089 32.600 -0.008 0.000 1.672 127 M HN 0.358 nan 8.290 nan 0.000 0.448 128 D N 2.054 122.477 120.400 0.038 0.000 2.398 128 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 128 D C -2.171 174.153 176.300 0.040 0.000 1.227 128 D CA -1.699 52.324 54.000 0.038 0.000 0.980 128 D CB 0.041 40.865 40.800 0.040 0.000 1.106 128 D HN 0.185 nan 8.370 nan 0.000 0.493 129 P HA -0.173 nan 4.420 nan 0.000 0.216 129 P C 1.201 178.529 177.300 0.047 0.000 1.153 129 P CA 1.478 64.599 63.100 0.035 0.000 0.858 129 P CB 0.092 31.808 31.700 0.027 0.000 0.789 130 E N -0.408 119.826 120.200 0.056 0.000 2.110 130 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 130 E C 2.016 178.678 176.600 0.104 0.000 0.988 130 E CA 1.087 57.532 56.400 0.075 0.000 0.804 130 E CB -0.134 29.612 29.700 0.077 0.000 0.745 130 E HN 0.328 nan 8.360 nan 0.000 0.458 131 Q N -0.418 119.453 119.800 0.119 0.000 2.079 131 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 131 Q C 2.456 178.456 176.000 0.000 0.000 0.974 131 Q CA 1.486 57.386 55.803 0.162 0.000 0.840 131 Q CB -0.073 28.787 28.738 0.204 0.000 0.898 131 Q HN 0.374 nan 8.270 nan 0.000 0.430 132 C N 0.315 119.628 119.300 0.023 0.000 2.436 132 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 132 C C 2.560 177.583 174.990 0.055 0.000 1.241 132 C CA 0.427 59.461 59.018 0.026 0.000 1.721 132 C CB -0.962 26.790 27.740 0.020 0.000 2.043 132 C HN 0.501 nan 8.230 nan 0.000 0.472 133 L N 1.854 123.112 121.223 0.058 0.000 1.989 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 133 L C 2.145 179.055 176.870 0.067 0.000 1.071 133 L CA 1.951 56.852 54.840 0.101 0.000 0.749 133 L CB -1.017 41.097 42.059 0.092 0.000 0.890 133 L HN 0.357 nan 8.230 nan 0.000 0.431 134 N N -1.178 117.513 118.700 -0.013 0.000 2.270 134 N HA -0.195 4.545 4.740 -0.000 0.000 0.181 134 N C 1.912 177.237 175.510 -0.309 0.000 1.016 134 N CA 1.458 54.468 53.050 -0.066 0.000 0.870 134 N CB -0.299 38.250 38.487 0.103 0.000 0.979 134 N HN 0.433 nan 8.380 nan 0.000 0.431 135 F N 2.136 121.633 119.950 -0.755 0.000 2.102 135 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 135 F C 2.177 177.869 175.800 -0.180 0.000 1.105 135 F CA 1.140 58.732 58.000 -0.681 0.000 1.239 135 F CB -0.292 38.376 39.000 -0.553 0.000 0.991 135 F HN -0.100 nan 8.300 nan 0.000 0.474 136 L N -0.033 121.152 121.223 -0.063 0.000 2.046 136 L HA -0.255 4.084 4.340 -0.000 0.000 0.208 136 L C 2.484 179.430 176.870 0.126 0.000 1.077 136 L CA 1.262 56.124 54.840 0.036 0.000 0.747 136 L CB -0.786 41.398 42.059 0.208 0.000 0.896 136 L HN 0.260 nan 8.230 nan 0.000 0.432 137 L N -0.641 120.645 121.223 0.105 0.000 2.046 137 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 137 L C 2.245 179.093 176.870 -0.036 0.000 1.077 137 L CA 1.134 55.968 54.840 -0.010 0.000 0.747 137 L CB -0.604 41.408 42.059 -0.078 0.000 0.896 137 L HN 0.267 nan 8.230 nan 0.000 0.432 138 D N 0.034 120.386 120.400 -0.081 0.000 2.097 138 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 138 D C 2.126 178.377 176.300 -0.082 0.000 0.989 138 D CA 1.202 55.169 54.000 -0.056 0.000 0.827 138 D CB -0.043 40.758 40.800 0.001 0.000 0.966 138 D HN 0.277 nan 8.370 nan 0.000 0.456 139 I N 0.357 120.774 120.570 -0.256 0.000 2.493 139 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 139 I C 2.045 178.211 176.117 0.080 0.000 1.160 139 I CA 0.670 61.870 61.300 -0.167 0.000 1.445 139 I CB 0.099 37.797 38.000 -0.504 0.000 1.086 139 I HN -0.101 nan 8.210 nan 0.000 0.433 140 A N 1.803 124.699 122.820 0.127 0.000 1.883 140 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 140 A C 2.273 180.043 177.584 0.310 0.000 1.186 140 A CA 2.135 54.394 52.037 0.369 0.000 0.624 140 A CB -0.613 18.676 19.000 0.481 0.000 0.822 140 A HN 0.559 nan 8.150 nan 0.000 0.444 141 K N -0.313 120.179 120.400 0.155 0.000 2.148 141 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 141 K C 1.819 178.490 176.600 0.120 0.000 1.050 141 K CA 1.478 57.832 56.287 0.111 0.000 0.942 141 K CB -0.517 32.008 32.500 0.041 0.000 0.724 141 K HN 0.492 nan 8.250 nan 0.000 0.446 142 I N 0.412 121.058 120.570 0.128 0.000 2.226 142 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 142 I C 1.125 177.267 176.117 0.042 0.000 1.100 142 I CA 1.074 62.418 61.300 0.073 0.000 1.374 142 I CB -0.237 37.797 38.000 0.056 0.000 1.057 142 I HN 0.007 nan 8.210 nan 0.000 0.413 143 Y N 0.000 120.325 120.300 0.042 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 143 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758