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 2wkk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.342 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 L N 5.899 126.874 121.223 -0.413 0.000 2.275 2 L HA 0.757 5.097 4.340 -0.000 0.000 0.288 2 L C -1.953 174.578 176.870 -0.565 0.000 1.046 2 L CA 0.240 54.860 54.840 -0.366 0.000 0.805 2 L CB 0.642 42.525 42.059 -0.293 0.000 1.193 2 L HN 0.702 nan 8.230 nan 0.000 0.426 3 Y N 2.882 123.056 120.300 -0.210 0.000 2.485 3 Y HA 0.476 5.026 4.550 -0.001 0.000 0.345 3 Y C -0.564 175.184 175.900 -0.254 0.000 0.998 3 Y CA -0.554 57.440 58.100 -0.177 0.000 1.059 3 Y CB 1.612 40.028 38.460 -0.072 0.000 1.234 3 Y HN 0.568 nan 8.280 nan 0.000 0.461 4 H N 2.540 121.699 119.070 0.148 0.000 2.623 4 H HA 0.360 4.916 4.556 -0.001 0.000 0.299 4 H C -1.182 174.157 175.328 0.018 0.000 1.052 4 H CA -0.772 55.275 56.048 -0.002 0.000 1.231 4 H CB 1.142 30.868 29.762 -0.060 0.000 1.389 4 H HN 0.339 nan 8.280 nan 0.000 0.469 5 L N 5.070 126.351 121.223 0.098 0.000 2.255 5 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 5 L C -1.371 175.618 176.870 0.199 0.000 1.046 5 L CA -0.211 54.735 54.840 0.177 0.000 0.816 5 L CB -0.574 41.573 42.059 0.146 0.000 1.197 5 L HN 0.371 nan 8.230 nan 0.000 0.427 6 F N 3.663 123.756 119.950 0.238 0.000 2.371 6 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 6 F C 0.651 176.463 175.800 0.019 0.000 1.107 6 F CA -0.138 57.957 58.000 0.159 0.000 1.137 6 F CB 1.239 40.276 39.000 0.062 0.000 1.214 6 F HN 0.233 nan 8.300 nan 0.000 0.536 7 V N 4.072 123.930 119.914 -0.093 0.000 2.763 7 V HA 0.024 4.144 4.120 -0.000 0.000 0.306 7 V C 0.163 176.079 176.094 -0.297 0.000 1.059 7 V CA -0.349 61.542 62.300 -0.682 0.000 1.138 7 V CB 0.152 31.546 31.823 -0.715 0.000 0.940 7 V HN 0.895 nan 8.190 nan 0.000 0.489 8 N N 3.720 122.219 118.700 -0.334 0.000 2.735 8 N HA -0.198 4.541 4.740 -0.000 0.000 0.248 8 N C -0.370 175.099 175.510 -0.068 0.000 1.083 8 N CA 1.527 54.479 53.050 -0.162 0.000 0.703 8 N CB -1.345 37.058 38.487 -0.141 0.000 1.005 8 N HN 0.923 nan 8.380 nan 0.000 0.550 9 N N -0.725 117.963 118.700 -0.021 0.000 3.316 9 N HA 0.485 5.225 4.740 -0.000 0.000 0.300 9 N C -1.530 174.024 175.510 0.074 0.000 1.567 9 N CA -0.613 52.462 53.050 0.042 0.000 0.821 9 N CB 1.187 39.731 38.487 0.097 0.000 1.748 9 N HN 0.233 nan 8.380 nan 0.000 0.603 10 Q N -0.706 119.141 119.800 0.078 0.000 2.590 10 Q HA 0.629 4.969 4.340 -0.000 0.000 0.295 10 Q C -1.730 174.300 176.000 0.051 0.000 0.973 10 Q CA -1.008 54.825 55.803 0.050 0.000 0.768 10 Q CB 2.000 30.742 28.738 0.008 0.000 1.479 10 Q HN 0.314 nan 8.270 nan 0.000 0.419 11 V N -1.677 118.223 119.914 -0.023 0.000 2.540 11 V HA 0.620 4.739 4.120 -0.000 0.000 0.302 11 V C -0.702 175.321 176.094 -0.118 0.000 1.035 11 V CA -0.876 61.396 62.300 -0.046 0.000 0.873 11 V CB 1.442 33.199 31.823 -0.112 0.000 0.992 11 V HN 0.861 nan 8.190 nan 0.000 0.428 12 K N 4.698 125.079 120.400 -0.031 0.000 2.312 12 K HA 0.548 4.867 4.320 -0.000 0.000 0.287 12 K C -0.540 176.053 176.600 -0.012 0.000 1.062 12 K CA -0.568 55.707 56.287 -0.019 0.000 0.934 12 K CB 0.732 33.252 32.500 0.032 0.000 1.027 12 K HN 0.835 nan 8.250 nan 0.000 0.478 13 L N 4.378 125.566 121.223 -0.059 0.000 2.439 13 L HA 0.029 4.369 4.340 -0.000 0.000 0.269 13 L C 1.576 178.538 176.870 0.153 0.000 1.179 13 L CA -0.564 54.277 54.840 0.001 0.000 0.828 13 L CB 0.973 43.029 42.059 -0.004 0.000 1.106 13 L HN 0.715 nan 8.230 nan 0.000 0.467 14 Q N 1.392 121.351 119.800 0.266 0.000 2.167 14 Q HA -0.008 4.331 4.340 -0.000 0.000 0.202 14 Q C -0.193 175.882 176.000 0.125 0.000 0.970 14 Q CA 1.165 57.072 55.803 0.173 0.000 0.855 14 Q CB -0.082 28.745 28.738 0.150 0.000 0.911 14 Q HN 0.685 nan 8.270 nan 0.000 0.438 15 N N 0.189 118.974 118.700 0.141 0.000 2.357 15 N HA 0.165 4.905 4.740 -0.000 0.000 0.284 15 N C -1.543 174.047 175.510 0.134 0.000 1.236 15 N CA -0.738 52.380 53.050 0.112 0.000 0.774 15 N CB 1.379 39.922 38.487 0.094 0.000 1.534 15 N HN -0.211 nan 8.380 nan 0.000 0.478 16 D N 0.628 121.098 120.400 0.115 0.000 2.488 16 D HA -0.010 4.630 4.640 -0.000 0.000 0.238 16 D C -0.853 175.562 176.300 0.192 0.000 1.138 16 D CA 0.456 54.544 54.000 0.147 0.000 0.873 16 D CB 0.299 41.165 40.800 0.110 0.000 1.183 16 D HN 0.261 nan 8.370 nan 0.000 0.458 17 F N 3.181 123.203 119.950 0.120 0.000 2.438 17 F HA 0.186 4.713 4.527 -0.001 0.000 0.360 17 F C 0.752 176.640 175.800 0.146 0.000 1.118 17 F CA -0.075 58.019 58.000 0.156 0.000 1.164 17 F CB 0.124 39.271 39.000 0.245 0.000 1.131 17 F HN 0.237 nan 8.300 nan 0.000 0.527 18 K N 5.508 125.796 120.400 -0.187 0.000 2.367 18 K HA 0.646 4.966 4.320 -0.000 0.000 0.272 18 K C -3.235 173.226 176.600 -0.230 0.000 1.046 18 K CA -2.362 53.866 56.287 -0.098 0.000 0.895 18 K CB 1.154 33.634 32.500 -0.033 0.000 1.512 18 K HN 0.093 nan 8.250 nan 0.000 0.433 19 P HA -0.022 nan 4.420 nan 0.000 0.264 19 P C -0.604 176.582 177.300 -0.190 0.000 1.183 19 P CA 0.741 63.734 63.100 -0.178 0.000 0.763 19 P CB 0.318 31.951 31.700 -0.112 0.000 0.807 20 E N -1.256 118.810 120.200 -0.223 0.000 4.201 20 E HA -0.133 4.217 4.350 -0.000 0.000 0.387 20 E C -0.049 176.402 176.600 -0.250 0.000 0.566 20 E CA 0.915 57.197 56.400 -0.197 0.000 1.404 20 E CB -2.026 27.602 29.700 -0.119 0.000 1.860 20 E HN 0.449 nan 8.360 nan 0.000 0.379 21 S N 0.628 116.084 115.700 -0.406 0.000 2.572 21 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 21 S C 0.347 174.700 174.600 -0.411 0.000 1.341 21 S CA -0.013 57.851 58.200 -0.560 0.000 1.043 21 S CB 1.551 63.989 63.200 -1.270 0.000 0.887 21 S HN 0.136 nan 8.310 nan 0.000 0.516 22 V N 1.782 121.679 119.914 -0.030 0.000 2.638 22 V HA 0.712 4.831 4.120 -0.000 0.000 0.306 22 V C -0.240 176.157 176.094 0.504 0.000 1.052 22 V CA -0.824 61.602 62.300 0.210 0.000 0.885 22 V CB 1.633 33.488 31.823 0.054 0.000 0.999 22 V HN 0.946 nan 8.190 nan 0.000 0.424 23 A N 3.651 126.778 122.820 0.513 0.000 2.285 23 A HA 0.866 5.186 4.320 -0.000 0.000 0.310 23 A C 0.075 177.752 177.584 0.155 0.000 1.266 23 A CA -0.315 51.926 52.037 0.339 0.000 0.832 23 A CB 1.062 20.193 19.000 0.217 0.000 1.163 23 A HN 1.328 nan 8.150 nan 0.000 0.499 24 A N 3.857 126.757 122.820 0.133 0.000 2.341 24 A HA 0.632 4.952 4.320 -0.000 0.000 0.326 24 A C -0.279 177.284 177.584 -0.035 0.000 1.402 24 A CA -0.251 51.809 52.037 0.039 0.000 0.957 24 A CB -0.354 18.693 19.000 0.078 0.000 1.151 24 A HN 0.743 nan 8.150 nan 0.000 0.533 25 I N 2.793 123.285 120.570 -0.131 0.000 2.331 25 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 25 I C 0.370 176.353 176.117 -0.224 0.000 0.998 25 I CA -0.079 61.078 61.300 -0.237 0.000 1.267 25 I CB 1.103 38.819 38.000 -0.473 0.000 1.386 25 I HN 0.610 nan 8.210 nan 0.000 0.476 26 R N 3.980 124.373 120.500 -0.179 0.000 2.575 26 R HA 0.477 4.817 4.340 -0.000 0.000 0.293 26 R C -0.972 175.246 176.300 -0.138 0.000 0.983 26 R CA -0.667 55.345 56.100 -0.147 0.000 0.887 26 R CB 2.359 32.617 30.300 -0.071 0.000 1.184 26 R HN 0.582 nan 8.270 nan 0.000 0.445 27 S N 0.289 115.897 115.700 -0.153 0.000 2.525 27 S HA 0.137 4.606 4.470 -0.000 0.000 0.290 27 S C 1.020 175.632 174.600 0.020 0.000 1.152 27 S CA -0.612 57.551 58.200 -0.060 0.000 1.072 27 S CB 1.261 64.422 63.200 -0.064 0.000 1.027 27 S HN 0.682 nan 8.310 nan 0.000 0.500 28 S N 2.818 118.547 115.700 0.049 0.000 2.603 28 S HA 0.514 4.984 4.470 -0.000 0.000 0.220 28 S C 0.450 175.104 174.600 0.090 0.000 0.967 28 S CA 0.073 58.306 58.200 0.055 0.000 0.920 28 S CB -0.235 62.986 63.200 0.036 0.000 0.773 28 S HN 1.058 nan 8.310 nan 0.000 0.529 29 A N 0.592 123.496 122.820 0.141 0.000 2.609 29 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 29 A C -1.802 175.966 177.584 0.307 0.000 1.096 29 A CA -0.765 51.379 52.037 0.178 0.000 0.684 29 A CB 0.980 20.052 19.000 0.120 0.000 1.282 29 A HN 0.402 nan 8.150 nan 0.000 0.412 30 F N 1.910 121.934 119.950 0.125 0.000 2.499 30 F HA 0.487 5.014 4.527 -0.000 0.000 0.333 30 F C -0.804 175.033 175.800 0.061 0.000 1.138 30 F CA -0.916 57.163 58.000 0.132 0.000 0.945 30 F CB 1.595 40.680 39.000 0.142 0.000 1.181 30 F HN 0.486 nan 8.300 nan 0.000 0.435 31 N N 4.265 122.636 118.700 -0.547 0.000 2.500 31 N HA 0.056 4.795 4.740 -0.000 0.000 0.236 31 N C 0.939 176.057 175.510 -0.654 0.000 1.022 31 N CA 0.245 53.035 53.050 -0.432 0.000 0.935 31 N CB 1.554 39.864 38.487 -0.295 0.000 1.147 31 N HN 0.719 nan 8.380 nan 0.000 0.512 32 S N 1.870 117.342 115.700 -0.380 0.000 2.442 32 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 32 S C 1.116 175.621 174.600 -0.158 0.000 1.007 32 S CA 0.917 58.997 58.200 -0.201 0.000 0.965 32 S CB 0.006 63.252 63.200 0.078 0.000 0.773 32 S HN 0.429 nan 8.310 nan 0.000 0.504 33 K N 1.428 121.725 120.400 -0.171 0.000 2.387 33 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 33 K C 1.026 177.517 176.600 -0.182 0.000 1.022 33 K CA 0.067 56.273 56.287 -0.134 0.000 1.128 33 K CB 0.178 32.622 32.500 -0.094 0.000 0.853 33 K HN 0.451 nan 8.250 nan 0.000 0.523 34 G N 0.647 109.281 108.800 -0.275 0.000 2.554 34 G HA2 0.271 4.231 3.960 -0.000 0.000 0.238 34 G HA3 0.271 4.231 3.960 -0.000 0.000 0.238 34 G C 0.283 175.021 174.900 -0.270 0.000 1.259 34 G CA -0.309 44.611 45.100 -0.301 0.000 0.843 34 G HN 0.230 nan 8.290 nan 0.000 0.582 35 G N -0.755 107.898 108.800 -0.246 0.000 2.857 35 G HA2 0.499 4.459 3.960 -0.000 0.000 0.217 35 G HA3 0.499 4.459 3.960 -0.000 0.000 0.217 35 G C 0.064 174.809 174.900 -0.258 0.000 1.357 35 G CA -0.373 44.591 45.100 -0.226 0.000 1.033 35 G HN 0.679 nan 8.290 nan 0.000 0.571 36 T N 1.124 115.549 114.554 -0.216 0.000 2.871 36 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 36 T C -0.175 174.405 174.700 -0.200 0.000 0.998 36 T CA 0.739 62.713 62.100 -0.209 0.000 1.162 36 T CB 0.225 68.997 68.868 -0.161 0.000 0.947 36 T HN 0.378 nan 8.240 nan 0.000 0.536 37 T N 3.610 118.040 114.554 -0.206 0.000 2.841 37 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 37 T C -0.545 174.073 174.700 -0.137 0.000 0.991 37 T CA -0.564 61.428 62.100 -0.181 0.000 0.966 37 T CB 1.381 70.104 68.868 -0.240 0.000 0.962 37 T HN 0.326 nan 8.240 nan 0.000 0.438 38 V N 3.822 123.627 119.914 -0.181 0.000 2.604 38 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 38 V C -1.188 174.729 176.094 -0.296 0.000 1.043 38 V CA -0.871 61.334 62.300 -0.158 0.000 0.888 38 V CB 1.633 33.426 31.823 -0.050 0.000 0.995 38 V HN 0.828 nan 8.190 nan 0.000 0.429 39 F N 2.995 122.977 119.950 0.053 0.000 2.507 39 F HA 0.592 5.119 4.527 -0.000 0.000 0.325 39 F C 0.303 176.143 175.800 0.068 0.000 1.116 39 F CA -0.592 57.435 58.000 0.046 0.000 0.930 39 F CB 1.941 40.946 39.000 0.008 0.000 1.146 39 F HN 0.370 nan 8.300 nan 0.000 0.447 40 N N 2.553 121.375 118.700 0.203 0.000 2.284 40 N HA 0.405 5.144 4.740 -0.000 0.000 0.300 40 N C -1.491 174.040 175.510 0.034 0.000 1.047 40 N CA -0.557 52.620 53.050 0.211 0.000 0.821 40 N CB 1.772 40.387 38.487 0.213 0.000 1.337 40 N HN 0.279 nan 8.380 nan 0.000 0.482 41 F N 1.746 121.681 119.950 -0.024 0.000 2.404 41 F HA 0.458 4.984 4.527 -0.001 0.000 0.354 41 F C 0.320 176.121 175.800 0.003 0.000 1.122 41 F CA -0.547 57.402 58.000 -0.086 0.000 1.080 41 F CB 0.755 39.619 39.000 -0.226 0.000 1.131 41 F HN 0.096 nan 8.300 nan 0.000 0.471 42 L N 3.115 124.401 121.223 0.105 0.000 2.334 42 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 42 L C 0.318 177.252 176.870 0.107 0.000 1.014 42 L CA -0.881 54.016 54.840 0.094 0.000 0.815 42 L CB 1.937 44.020 42.059 0.040 0.000 1.268 42 L HN 0.632 nan 8.230 nan 0.000 0.428 43 S N 1.393 117.158 115.700 0.109 0.000 2.655 43 S HA 0.397 4.866 4.470 -0.000 0.000 0.265 43 S C 1.208 175.850 174.600 0.070 0.000 1.240 43 S CA -0.033 58.230 58.200 0.104 0.000 0.986 43 S CB 1.497 64.758 63.200 0.103 0.000 0.985 43 S HN 0.711 nan 8.310 nan 0.000 0.562 44 A N 0.756 123.616 122.820 0.066 0.000 2.024 44 A HA 0.135 4.455 4.320 -0.000 0.000 0.220 44 A C 1.917 179.523 177.584 0.036 0.000 1.164 44 A CA 1.497 53.563 52.037 0.048 0.000 0.643 44 A CB -1.526 17.502 19.000 0.048 0.000 0.806 44 A HN 1.211 nan 8.150 nan 0.000 0.451 45 G N -1.610 107.212 108.800 0.036 0.000 3.233 45 G HA2 0.355 4.314 3.960 -0.000 0.000 0.227 45 G HA3 0.355 4.314 3.960 -0.000 0.000 0.227 45 G C 0.232 175.141 174.900 0.016 0.000 1.175 45 G CA 0.464 45.578 45.100 0.024 0.000 0.781 45 G HN 0.585 nan 8.290 nan 0.000 0.542 46 E N -0.486 119.727 120.200 0.022 0.000 2.868 46 E HA -0.162 4.188 4.350 -0.000 0.000 0.278 46 E C -0.432 176.170 176.600 0.003 0.000 1.009 46 E CA 0.080 56.488 56.400 0.012 0.000 0.856 46 E CB -1.346 28.354 29.700 -0.001 0.000 1.428 46 E HN 0.430 nan 8.360 nan 0.000 0.423 47 N N 0.782 119.493 118.700 0.019 0.000 2.513 47 N HA 0.174 4.914 4.740 -0.000 0.000 0.268 47 N C 0.225 175.762 175.510 0.045 0.000 1.180 47 N CA 0.213 53.271 53.050 0.014 0.000 0.948 47 N CB 0.544 39.053 38.487 0.037 0.000 1.083 47 N HN 0.151 nan 8.380 nan 0.000 0.455 48 I N 3.441 124.023 120.570 0.019 0.000 2.278 48 I HA 0.030 4.200 4.170 -0.000 0.000 0.296 48 I C 1.517 177.736 176.117 0.171 0.000 1.121 48 I CA -0.189 61.166 61.300 0.092 0.000 1.267 48 I CB 0.320 38.352 38.000 0.053 0.000 1.447 48 I HN 0.358 nan 8.210 nan 0.000 0.509 49 L N 5.770 127.118 121.223 0.208 0.000 2.072 49 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 49 L C 0.440 177.464 176.870 0.256 0.000 1.079 49 L CA 1.102 56.103 54.840 0.269 0.000 0.752 49 L CB -0.114 42.138 42.059 0.321 0.000 0.906 49 L HN 0.461 nan 8.230 nan 0.000 0.436 50 L N -0.702 120.597 121.223 0.128 0.000 2.482 50 L HA 0.402 4.741 4.340 -0.000 0.000 0.269 50 L C -1.017 175.949 176.870 0.160 0.000 0.967 50 L CA -0.425 54.379 54.840 -0.059 0.000 0.851 50 L CB 1.327 43.003 42.059 -0.638 0.000 1.242 50 L HN -0.022 nan 8.230 nan 0.000 0.404 51 H N 5.209 124.324 119.070 0.076 0.000 2.511 51 H HA 0.683 5.239 4.556 -0.000 0.000 0.328 51 H C -1.284 174.050 175.328 0.009 0.000 1.044 51 H CA -0.474 55.655 56.048 0.136 0.000 1.212 51 H CB 1.080 31.000 29.762 0.265 0.000 1.428 51 H HN 0.602 nan 8.280 nan 0.000 0.483 52 I N 4.579 124.967 120.570 -0.303 0.000 2.390 52 I HA 0.166 4.336 4.170 -0.000 0.000 0.283 52 I C -0.251 175.574 176.117 -0.488 0.000 1.016 52 I CA -0.518 60.556 61.300 -0.376 0.000 1.151 52 I CB 1.454 39.466 38.000 0.020 0.000 1.293 52 I HN 0.492 nan 8.210 nan 0.000 0.458 53 S N 7.827 123.140 115.700 -0.645 0.000 2.474 53 S HA 0.553 5.023 4.470 -0.000 0.000 0.320 53 S C -0.347 174.090 174.600 -0.271 0.000 1.067 53 S CA -0.519 57.411 58.200 -0.450 0.000 1.127 53 S CB 0.076 63.015 63.200 -0.436 0.000 0.971 53 S HN 0.440 nan 8.310 nan 0.000 0.472 54 I N 5.746 126.222 120.570 -0.156 0.000 2.322 54 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 54 I C 0.506 176.483 176.117 -0.233 0.000 1.060 54 I CA -0.131 61.109 61.300 -0.100 0.000 1.309 54 I CB 0.581 38.616 38.000 0.059 0.000 1.415 54 I HN 0.415 nan 8.210 nan 0.000 0.492 55 R N 7.247 127.575 120.500 -0.287 0.000 2.402 55 R HA 0.273 4.613 4.340 -0.000 0.000 0.290 55 R C -2.067 173.946 176.300 -0.477 0.000 1.321 55 R CA -1.501 54.407 56.100 -0.320 0.000 1.283 55 R CB 0.976 31.156 30.300 -0.200 0.000 1.111 55 R HN 0.324 nan 8.270 nan 0.000 0.578 56 P HA -0.168 nan 4.420 nan 0.000 0.216 56 P C 1.420 178.548 177.300 -0.287 0.000 1.150 56 P CA 1.266 63.921 63.100 -0.741 0.000 0.837 56 P CB 0.286 31.667 31.700 -0.531 0.000 0.786 57 G N -0.405 108.265 108.800 -0.216 0.000 2.470 57 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 57 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 57 G C 1.258 176.108 174.900 -0.083 0.000 1.121 57 G CA 0.484 45.512 45.100 -0.121 0.000 0.766 57 G HN 0.325 nan 8.290 nan 0.000 0.553 58 E N -0.536 119.606 120.200 -0.097 0.000 2.526 58 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 58 E C 0.607 177.197 176.600 -0.016 0.000 0.997 58 E CA -0.335 56.034 56.400 -0.051 0.000 0.961 58 E CB 0.287 29.952 29.700 -0.058 0.000 1.030 58 E HN 0.255 nan 8.360 nan 0.000 0.483 59 N N 1.068 119.762 118.700 -0.010 0.000 2.727 59 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 59 N C -1.418 174.161 175.510 0.115 0.000 1.048 59 N CA 0.574 53.687 53.050 0.105 0.000 0.714 59 N CB -0.975 37.579 38.487 0.113 0.000 0.959 59 N HN 0.129 nan 8.380 nan 0.000 0.544 60 V N 0.335 120.278 119.914 0.048 0.000 3.007 60 V HA 0.687 4.806 4.120 -0.000 0.000 0.311 60 V C -0.491 175.611 176.094 0.013 0.000 1.120 60 V CA -0.943 61.388 62.300 0.051 0.000 0.980 60 V CB 1.932 33.764 31.823 0.015 0.000 1.033 60 V HN 0.160 nan 8.190 nan 0.000 0.429 61 I N 5.188 125.769 120.570 0.018 0.000 2.378 61 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 61 I C -0.723 175.270 176.117 -0.207 0.000 0.992 61 I CA -0.835 60.396 61.300 -0.115 0.000 1.154 61 I CB 1.921 39.857 38.000 -0.107 0.000 1.315 61 I HN 0.274 nan 8.210 nan 0.000 0.448 62 V N 6.693 126.401 119.914 -0.343 0.000 2.459 62 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 62 V C -0.550 175.266 176.094 -0.464 0.000 1.029 62 V CA -0.525 61.625 62.300 -0.249 0.000 0.874 62 V CB 1.513 33.240 31.823 -0.159 0.000 0.985 62 V HN 0.367 nan 8.190 nan 0.000 0.438 63 F N 3.705 123.675 119.950 0.034 0.000 2.469 63 F HA 0.693 5.220 4.527 -0.000 0.000 0.332 63 F C 0.415 176.291 175.800 0.126 0.000 1.103 63 F CA -0.319 57.662 58.000 -0.031 0.000 0.979 63 F CB 1.728 40.685 39.000 -0.071 0.000 1.137 63 F HN 0.470 nan 8.300 nan 0.000 0.463 64 N N -0.141 118.727 118.700 0.281 0.000 3.179 64 N HA 0.543 5.283 4.740 -0.000 0.000 0.250 64 N C -1.843 174.019 175.510 0.586 0.000 1.507 64 N CA -0.557 52.787 53.050 0.490 0.000 0.883 64 N CB 2.272 40.958 38.487 0.333 0.000 1.435 64 N HN 0.481 nan 8.380 nan 0.000 0.532 65 S N -0.410 115.695 115.700 0.675 0.000 2.556 65 S HA 0.814 5.283 4.470 -0.000 0.000 0.271 65 S C -1.240 173.544 174.600 0.306 0.000 1.135 65 S CA -0.851 57.649 58.200 0.501 0.000 0.858 65 S CB 2.454 65.917 63.200 0.438 0.000 1.114 65 S HN 0.716 nan 8.310 nan 0.000 0.468 66 R N 0.576 121.065 120.500 -0.018 0.000 2.663 66 R HA 0.603 4.943 4.340 -0.000 0.000 0.267 66 R C -1.754 174.431 176.300 -0.191 0.000 1.038 66 R CA -0.977 54.974 56.100 -0.250 0.000 0.886 66 R CB 0.475 30.275 30.300 -0.833 0.000 1.249 66 R HN 0.477 nan 8.270 nan 0.000 0.463 67 L N 2.551 123.687 121.223 -0.146 0.000 2.464 67 L HA 0.197 4.537 4.340 -0.000 0.000 0.264 67 L C 1.896 178.677 176.870 -0.148 0.000 1.199 67 L CA -0.296 54.486 54.840 -0.098 0.000 0.818 67 L CB 0.680 42.704 42.059 -0.058 0.000 1.102 67 L HN 0.875 nan 8.230 nan 0.000 0.473 68 K N 1.522 121.864 120.400 -0.096 0.000 2.052 68 K HA -0.219 4.101 4.320 -0.000 0.000 0.215 68 K C 0.824 177.354 176.600 -0.117 0.000 1.053 68 K CA 2.098 58.327 56.287 -0.097 0.000 0.934 68 K CB 0.076 32.545 32.500 -0.052 0.000 0.717 68 K HN 0.631 nan 8.250 nan 0.000 0.450 69 N N -0.131 118.512 118.700 -0.095 0.000 2.234 69 N HA 0.108 4.848 4.740 -0.000 0.000 0.227 69 N C 0.060 175.511 175.510 -0.099 0.000 1.151 69 N CA 0.199 53.196 53.050 -0.089 0.000 0.865 69 N CB 1.361 39.815 38.487 -0.055 0.000 1.066 69 N HN 0.212 nan 8.380 nan 0.000 0.515 70 G N -0.271 108.448 108.800 -0.135 0.000 2.613 70 G HA2 0.685 4.644 3.960 -0.000 0.000 0.303 70 G HA3 0.685 4.644 3.960 -0.000 0.000 0.303 70 G C -0.629 174.157 174.900 -0.189 0.000 1.312 70 G CA -0.412 44.613 45.100 -0.125 0.000 1.036 70 G HN 0.152 nan 8.290 nan 0.000 0.513 71 A N -1.195 121.549 122.820 -0.127 0.000 2.279 71 A HA 0.618 4.938 4.320 -0.000 0.000 0.303 71 A C -0.720 176.800 177.584 -0.107 0.000 1.108 71 A CA -0.671 51.301 52.037 -0.107 0.000 0.830 71 A CB 0.360 19.363 19.000 0.005 0.000 1.106 71 A HN 0.593 nan 8.150 nan 0.000 0.493 72 W N 0.754 122.065 121.300 0.018 0.000 2.181 72 W HA 0.410 5.069 4.660 -0.000 0.000 0.335 72 W C 1.112 177.667 176.519 0.060 0.000 1.310 72 W CA 0.864 58.229 57.345 0.034 0.000 1.226 72 W CB 0.653 30.127 29.460 0.022 0.000 1.155 72 W HN 0.940 nan 8.180 nan 0.000 0.565 73 G N 2.379 111.406 108.800 0.378 0.000 2.509 73 G HA2 0.457 4.417 3.960 -0.000 0.000 0.269 73 G HA3 0.457 4.417 3.960 -0.000 0.000 0.269 73 G C -2.527 172.518 174.900 0.242 0.000 1.416 73 G CA -1.176 44.078 45.100 0.257 0.000 1.052 73 G HN 0.198 nan 8.290 nan 0.000 0.542 74 P HA 0.170 nan 4.420 nan 0.000 0.268 74 P C -0.401 177.015 177.300 0.195 0.000 1.205 74 P CA 0.178 63.372 63.100 0.157 0.000 0.771 74 P CB 0.686 32.459 31.700 0.121 0.000 0.858 75 E N 1.511 121.807 120.200 0.160 0.000 2.301 75 E HA 0.179 4.529 4.350 -0.000 0.000 0.275 75 E C -0.303 176.424 176.600 0.211 0.000 1.030 75 E CA -0.379 56.127 56.400 0.177 0.000 0.852 75 E CB 0.738 30.497 29.700 0.097 0.000 1.060 75 E HN 0.426 nan 8.360 nan 0.000 0.401 76 E N 2.614 123.001 120.200 0.311 0.000 2.145 76 E HA 0.332 4.681 4.350 -0.000 0.000 0.270 76 E C -0.761 176.068 176.600 0.383 0.000 0.906 76 E CA -0.462 56.137 56.400 0.333 0.000 0.761 76 E CB 1.546 31.489 29.700 0.405 0.000 1.116 76 E HN 0.189 nan 8.360 nan 0.000 0.408 77 R N 2.678 123.340 120.500 0.271 0.000 2.670 77 R HA 0.634 4.973 4.340 -0.000 0.000 0.289 77 R C -0.277 176.163 176.300 0.232 0.000 0.965 77 R CA -0.659 55.578 56.100 0.227 0.000 0.899 77 R CB 1.612 31.988 30.300 0.128 0.000 1.173 77 R HN 0.538 nan 8.270 nan 0.000 0.456 78 I N -1.616 119.100 120.570 0.244 0.000 2.934 78 I HA 0.672 4.842 4.170 -0.000 0.000 0.306 78 I C -2.763 173.440 176.117 0.143 0.000 1.110 78 I CA -3.293 58.130 61.300 0.205 0.000 1.019 78 I CB 2.607 40.777 38.000 0.284 0.000 1.227 78 I HN 0.291 nan 8.210 nan 0.000 0.434 79 P HA 0.057 nan 4.420 nan 0.000 0.271 79 P C -0.636 176.719 177.300 0.092 0.000 1.218 79 P CA 0.136 63.291 63.100 0.092 0.000 0.780 79 P CB 0.336 32.071 31.700 0.058 0.000 0.901 80 Y N 3.456 123.749 120.300 -0.011 0.000 2.347 80 Y HA 0.252 4.802 4.550 -0.000 0.000 0.294 80 Y C 0.929 176.825 175.900 -0.007 0.000 1.117 80 Y CA 0.516 58.605 58.100 -0.020 0.000 1.184 80 Y CB -0.567 37.906 38.460 0.021 0.000 1.047 80 Y HN 0.370 nan 8.280 nan 0.000 0.546 81 A N 1.427 124.175 122.820 -0.120 0.000 2.531 81 A HA 0.084 4.404 4.320 -0.000 0.000 0.236 81 A C 0.558 178.006 177.584 -0.227 0.000 1.062 81 A CA 0.556 52.470 52.037 -0.206 0.000 0.760 81 A CB -0.584 18.389 19.000 -0.046 0.000 0.995 81 A HN 0.635 nan 8.150 nan 0.000 0.501 82 E N 0.248 120.307 120.200 -0.237 0.000 2.513 82 E HA -0.198 4.152 4.350 -0.000 0.000 0.257 82 E C 0.416 176.952 176.600 -0.107 0.000 1.098 82 E CA 0.887 57.179 56.400 -0.180 0.000 0.752 82 E CB -0.756 28.831 29.700 -0.188 0.000 1.324 82 E HN 0.654 nan 8.360 nan 0.000 0.403 83 K N -0.801 119.446 120.400 -0.255 0.000 2.350 83 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 83 K C 0.464 176.761 176.600 -0.504 0.000 1.084 83 K CA 0.734 56.765 56.287 -0.426 0.000 0.967 83 K CB 0.471 32.427 32.500 -0.907 0.000 0.950 83 K HN 0.051 nan 8.250 nan 0.000 0.512 84 F N 1.052 120.957 119.950 -0.076 0.000 2.450 84 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 84 F C 0.629 176.339 175.800 -0.150 0.000 1.093 84 F CA -1.014 56.923 58.000 -0.105 0.000 1.003 84 F CB 1.567 40.550 39.000 -0.028 0.000 1.151 84 F HN -0.322 nan 8.300 nan 0.000 0.474 85 R N 3.997 124.486 120.500 -0.018 0.000 2.275 85 R HA 0.441 4.781 4.340 -0.000 0.000 0.326 85 R C -2.938 173.326 176.300 -0.060 0.000 0.973 85 R CA -1.844 54.221 56.100 -0.059 0.000 0.854 85 R CB 1.127 31.275 30.300 -0.253 0.000 1.156 85 R HN 0.260 nan 8.270 nan 0.000 0.487 86 P HA 0.112 nan 4.420 nan 0.000 0.272 86 P C -2.106 175.218 177.300 0.039 0.000 1.223 86 P CA -0.959 62.131 63.100 -0.016 0.000 0.784 86 P CB 0.602 32.288 31.700 -0.024 0.000 0.923 87 P HA 0.126 nan 4.420 nan 0.000 0.261 87 P C -0.527 176.850 177.300 0.129 0.000 1.268 87 P CA 0.512 63.689 63.100 0.128 0.000 0.833 87 P CB 0.200 31.962 31.700 0.103 0.000 1.231 88 N N 1.957 120.705 118.700 0.079 0.000 2.886 88 N HA 0.221 4.960 4.740 -0.000 0.000 0.285 88 N C -2.594 172.933 175.510 0.029 0.000 1.706 88 N CA -1.488 51.595 53.050 0.054 0.000 0.904 88 N CB 1.017 39.517 38.487 0.022 0.000 1.224 88 N HN 0.209 nan 8.380 nan 0.000 0.488 89 P HA 0.080 nan 4.420 nan 0.000 0.272 89 P C -0.418 176.838 177.300 -0.072 0.000 1.240 89 P CA -0.016 63.125 63.100 0.069 0.000 0.791 89 P CB 1.263 33.100 31.700 0.228 0.000 0.978 90 S N 0.152 115.866 115.700 0.023 0.000 2.588 90 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 90 S C -0.925 173.720 174.600 0.075 0.000 1.130 90 S CA -0.820 57.344 58.200 -0.060 0.000 0.855 90 S CB 1.100 64.262 63.200 -0.063 0.000 1.116 90 S HN 0.305 nan 8.310 nan 0.000 0.472 91 I N 1.385 121.916 120.570 -0.064 0.000 2.534 91 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 91 I C -0.917 175.110 176.117 -0.150 0.000 1.077 91 I CA -0.471 60.799 61.300 -0.050 0.000 1.051 91 I CB 2.654 40.619 38.000 -0.060 0.000 1.234 91 I HN 0.669 nan 8.210 nan 0.000 0.425 92 T N 5.302 119.750 114.554 -0.177 0.000 2.786 92 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 92 T C -0.415 174.207 174.700 -0.129 0.000 0.992 92 T CA -0.497 61.532 62.100 -0.119 0.000 0.954 92 T CB 1.909 70.720 68.868 -0.096 0.000 0.934 92 T HN 0.166 nan 8.240 nan 0.000 0.440 93 V N 5.165 125.052 119.914 -0.044 0.000 2.448 93 V HA 0.568 4.687 4.120 -0.000 0.000 0.295 93 V C -0.344 175.831 176.094 0.136 0.000 1.025 93 V CA -0.777 61.495 62.300 -0.047 0.000 0.859 93 V CB 1.456 33.139 31.823 -0.233 0.000 0.988 93 V HN 0.797 nan 8.190 nan 0.000 0.431 94 I N 3.349 123.979 120.570 0.100 0.000 2.465 94 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 94 I C -0.800 175.300 176.117 -0.028 0.000 1.014 94 I CA -0.556 60.747 61.300 0.005 0.000 1.093 94 I CB 2.222 40.118 38.000 -0.174 0.000 1.267 94 I HN 0.504 nan 8.210 nan 0.000 0.431 95 D N 5.284 125.605 120.400 -0.132 0.000 2.347 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 95 D C 0.300 176.368 176.300 -0.387 0.000 1.149 95 D CA 0.064 53.939 54.000 -0.208 0.000 0.850 95 D CB 0.653 41.329 40.800 -0.206 0.000 1.061 95 D HN 0.461 nan 8.370 nan 0.000 0.487 96 H N 2.882 121.871 119.070 -0.134 0.000 2.505 96 H HA 0.227 4.783 4.556 -0.001 0.000 0.289 96 H C 1.494 176.745 175.328 -0.128 0.000 1.052 96 H CA 0.490 56.481 56.048 -0.095 0.000 1.156 96 H CB 0.917 30.660 29.762 -0.032 0.000 1.507 96 H HN 0.744 nan 8.280 nan 0.000 0.548 97 G N 2.177 110.909 108.800 -0.113 0.000 4.365 97 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.214 97 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.214 97 G C 1.144 175.969 174.900 -0.124 0.000 1.450 97 G CA 0.495 45.531 45.100 -0.107 0.000 0.937 97 G HN 0.505 nan 8.290 nan 0.000 0.625 98 D N 1.577 121.925 120.400 -0.087 0.000 2.354 98 D HA 0.177 4.816 4.640 -0.000 0.000 0.209 98 D C 1.154 177.396 176.300 -0.097 0.000 1.015 98 D CA 1.152 55.102 54.000 -0.083 0.000 0.867 98 D CB 0.050 40.815 40.800 -0.059 0.000 0.933 98 D HN 1.031 nan 8.370 nan 0.000 0.520 99 R N -1.580 118.853 120.500 -0.112 0.000 2.716 99 R HA 0.516 4.856 4.340 -0.000 0.000 0.271 99 R C -1.589 174.655 176.300 -0.094 0.000 1.028 99 R CA -0.902 55.164 56.100 -0.055 0.000 0.883 99 R CB 0.305 30.644 30.300 0.064 0.000 1.250 99 R HN -0.176 nan 8.270 nan 0.000 0.465 100 F N 0.695 120.765 119.950 0.200 0.000 2.397 100 F HA 0.364 4.891 4.527 -0.001 0.000 0.331 100 F C 0.572 176.465 175.800 0.155 0.000 1.090 100 F CA -0.538 57.547 58.000 0.142 0.000 1.065 100 F CB 1.920 40.940 39.000 0.034 0.000 1.184 100 F HN 0.430 nan 8.300 nan 0.000 0.499 101 Q N 2.842 122.838 119.800 0.327 0.000 2.271 101 Q HA 0.619 4.959 4.340 -0.000 0.000 0.258 101 Q C -1.624 174.289 176.000 -0.144 0.000 0.936 101 Q CA -0.730 55.067 55.803 -0.010 0.000 0.909 101 Q CB 1.275 30.111 28.738 0.163 0.000 1.253 101 Q HN 0.629 nan 8.270 nan 0.000 0.440 102 I N 3.525 123.884 120.570 -0.351 0.000 2.418 102 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 102 I C -0.537 175.238 176.117 -0.571 0.000 1.008 102 I CA -0.326 60.725 61.300 -0.415 0.000 1.104 102 I CB 1.875 39.645 38.000 -0.382 0.000 1.264 102 I HN 0.489 nan 8.210 nan 0.000 0.438 103 R N 5.338 125.513 120.500 -0.543 0.000 2.494 103 R HA 0.670 5.009 4.340 -0.000 0.000 0.305 103 R C -0.920 175.040 176.300 -0.567 0.000 0.959 103 R CA -0.547 55.270 56.100 -0.471 0.000 0.864 103 R CB 1.718 31.871 30.300 -0.246 0.000 1.159 103 R HN 0.389 nan 8.270 nan 0.000 0.446 104 F N 0.205 120.075 119.950 -0.133 0.000 2.511 104 F HA 0.216 4.742 4.527 -0.001 0.000 0.340 104 F C 1.632 177.296 175.800 -0.227 0.000 1.094 104 F CA -0.594 57.280 58.000 -0.210 0.000 1.119 104 F CB 0.561 39.295 39.000 -0.443 0.000 1.775 104 F HN 0.416 nan 8.300 nan 0.000 0.536 105 D N -1.521 118.817 120.400 -0.104 0.000 2.271 105 D HA 0.022 4.661 4.640 -0.000 0.000 0.206 105 D C -0.522 175.475 176.300 -0.506 0.000 0.967 105 D CA 1.240 55.029 54.000 -0.352 0.000 0.867 105 D CB 0.262 40.754 40.800 -0.514 0.000 0.960 105 D HN 0.238 nan 8.370 nan 0.000 0.509 106 Y N -0.472 119.795 120.300 -0.055 0.000 2.576 106 Y HA 0.475 5.025 4.550 -0.001 0.000 0.346 106 Y C 0.990 176.868 175.900 -0.037 0.000 1.018 106 Y CA -0.750 57.316 58.100 -0.056 0.000 1.050 106 Y CB 2.350 40.758 38.460 -0.087 0.000 1.280 106 Y HN 0.012 nan 8.280 nan 0.000 0.474 107 G N 0.639 109.532 108.800 0.156 0.000 2.756 107 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.678 107 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.678 107 G C -0.347 174.585 174.900 0.054 0.000 1.349 107 G CA -0.660 44.491 45.100 0.084 0.000 0.847 107 G HN 0.997 nan 8.290 nan 0.000 0.548 108 T N -1.201 113.379 114.554 0.042 0.000 2.813 108 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 108 T C 1.024 175.712 174.700 -0.020 0.000 1.036 108 T CA 0.548 62.663 62.100 0.024 0.000 1.044 108 T CB 1.077 69.972 68.868 0.044 0.000 0.993 108 T HN 1.502 nan 8.240 nan 0.000 0.535 109 S N 0.906 116.557 115.700 -0.080 0.000 2.573 109 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 109 S C 0.135 174.530 174.600 -0.342 0.000 1.346 109 S CA -0.514 57.523 58.200 -0.273 0.000 1.034 109 S CB -0.242 62.712 63.200 -0.410 0.000 0.879 109 S HN 0.559 nan 8.310 nan 0.000 0.528 110 I N 2.205 122.507 120.570 -0.447 0.000 2.392 110 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 110 I C -0.749 174.990 176.117 -0.630 0.000 0.985 110 I CA -0.237 60.831 61.300 -0.386 0.000 1.221 110 I CB 0.640 38.449 38.000 -0.318 0.000 1.366 110 I HN 0.488 nan 8.210 nan 0.000 0.467 111 Y N 5.170 125.415 120.300 -0.092 0.000 2.377 111 Y HA 0.502 5.051 4.550 -0.001 0.000 0.339 111 Y C -0.867 175.033 175.900 -0.000 0.000 1.011 111 Y CA -0.679 57.400 58.100 -0.036 0.000 1.093 111 Y CB 1.501 39.939 38.460 -0.037 0.000 1.201 111 Y HN 0.438 nan 8.280 nan 0.000 0.455 112 Y N 3.234 123.570 120.300 0.060 0.000 2.327 112 Y HA 0.405 4.955 4.550 -0.001 0.000 0.325 112 Y C -0.697 175.295 175.900 0.153 0.000 0.999 112 Y CA -1.144 56.991 58.100 0.058 0.000 1.195 112 Y CB 0.713 39.171 38.460 -0.002 0.000 1.132 112 Y HN 0.682 nan 8.280 nan 0.000 0.455 113 N N 5.702 124.286 118.700 -0.194 0.000 2.458 113 N HA 0.050 4.790 4.740 -0.000 0.000 0.258 113 N C -0.762 174.670 175.510 -0.131 0.000 1.219 113 N CA -0.014 52.953 53.050 -0.138 0.000 0.902 113 N CB 0.658 39.056 38.487 -0.149 0.000 1.076 113 N HN 0.510 nan 8.380 nan 0.000 0.455 114 K N 2.073 122.473 120.400 0.001 0.000 2.436 114 K HA 0.029 4.348 4.320 -0.000 0.000 0.275 114 K C 0.716 177.361 176.600 0.075 0.000 0.999 114 K CA 0.426 56.775 56.287 0.104 0.000 0.980 114 K CB 0.925 33.426 32.500 0.002 0.000 0.919 114 K HN 0.560 nan 8.250 nan 0.000 0.484 115 R N 1.362 121.964 120.500 0.170 0.000 2.342 115 R HA 0.255 4.595 4.340 -0.000 0.000 0.204 115 R C 0.254 176.631 176.300 0.128 0.000 0.882 115 R CA 0.139 56.316 56.100 0.129 0.000 1.041 115 R CB 0.535 30.939 30.300 0.174 0.000 1.188 115 R HN 0.455 nan 8.270 nan 0.000 0.598 116 I N 1.922 122.593 120.570 0.168 0.000 2.418 116 I HA 0.214 4.383 4.170 -0.000 0.000 0.287 116 I C -0.326 175.866 176.117 0.126 0.000 1.008 116 I CA -0.575 60.806 61.300 0.135 0.000 1.104 116 I CB 2.068 40.157 38.000 0.149 0.000 1.264 116 I HN -0.205 nan 8.210 nan 0.000 0.438 117 K N 6.618 127.068 120.400 0.085 0.000 2.480 117 K HA 0.295 4.615 4.320 -0.000 0.000 0.241 117 K C -0.571 176.073 176.600 0.073 0.000 1.261 117 K CA 0.070 56.396 56.287 0.066 0.000 1.193 117 K CB 0.033 32.557 32.500 0.041 0.000 1.598 117 K HN 0.560 nan 8.250 nan 0.000 0.278 118 E N 0.557 120.819 120.200 0.103 0.000 2.408 118 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 118 E C -0.931 175.758 176.600 0.148 0.000 0.935 118 E CA -1.056 55.409 56.400 0.109 0.000 0.775 118 E CB 1.541 31.306 29.700 0.109 0.000 1.277 118 E HN 0.190 nan 8.360 nan 0.000 0.455 119 N N 0.359 119.144 118.700 0.140 0.000 2.483 119 N HA 0.405 5.145 4.740 -0.000 0.000 0.269 119 N C -0.785 174.863 175.510 0.231 0.000 1.209 119 N CA -0.256 52.907 53.050 0.189 0.000 0.969 119 N CB 1.121 39.694 38.487 0.143 0.000 1.173 119 N HN 0.496 nan 8.380 nan 0.000 0.475 120 A N -0.121 122.895 122.820 0.327 0.000 2.310 120 A HA 0.615 4.935 4.320 -0.000 0.000 0.299 120 A C 0.571 178.286 177.584 0.219 0.000 1.147 120 A CA -0.269 51.947 52.037 0.297 0.000 0.818 120 A CB 0.458 19.703 19.000 0.408 0.000 1.096 120 A HN 0.715 nan 8.150 nan 0.000 0.495 121 A N 1.210 124.108 122.820 0.130 0.000 2.324 121 A HA 0.666 4.985 4.320 -0.000 0.000 0.220 121 A C 0.814 178.409 177.584 0.019 0.000 1.209 121 A CA 0.987 53.073 52.037 0.083 0.000 0.918 121 A CB -0.037 19.005 19.000 0.068 0.000 0.959 121 A HN 2.114 nan 8.150 nan 0.000 0.507 122 A N -0.522 122.285 122.820 -0.021 0.000 2.606 122 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 122 A C -1.352 176.097 177.584 -0.225 0.000 1.082 122 A CA -0.406 51.565 52.037 -0.110 0.000 0.685 122 A CB 0.779 19.743 19.000 -0.060 0.000 1.284 122 A HN 0.219 nan 8.150 nan 0.000 0.408 123 I N 1.019 121.392 120.570 -0.327 0.000 2.465 123 I HA 0.637 4.807 4.170 -0.000 0.000 0.291 123 I C 0.390 176.382 176.117 -0.207 0.000 1.014 123 I CA -0.513 60.504 61.300 -0.471 0.000 1.093 123 I CB 1.990 39.564 38.000 -0.710 0.000 1.267 123 I HN 0.811 nan 8.210 nan 0.000 0.431 124 A N 5.520 128.271 122.820 -0.116 0.000 2.354 124 A HA 0.798 5.117 4.320 -0.000 0.000 0.321 124 A C -1.747 175.899 177.584 0.103 0.000 1.125 124 A CA -0.421 51.625 52.037 0.016 0.000 0.799 124 A CB 1.626 20.637 19.000 0.018 0.000 1.293 124 A HN 0.608 nan 8.150 nan 0.000 0.452 125 Y N 2.218 122.456 120.300 -0.104 0.000 2.332 125 Y HA 0.478 5.028 4.550 -0.000 0.000 0.325 125 Y C -1.524 174.234 175.900 -0.236 0.000 1.054 125 Y CA -2.049 55.869 58.100 -0.302 0.000 1.119 125 Y CB 1.344 39.701 38.460 -0.172 0.000 1.168 125 Y HN 0.667 nan 8.280 nan 0.000 0.439 126 N N 4.249 122.852 118.700 -0.162 0.000 2.296 126 N HA 0.859 5.599 4.740 -0.000 0.000 0.294 126 N C -1.606 173.758 175.510 -0.243 0.000 1.033 126 N CA -0.388 52.536 53.050 -0.209 0.000 0.839 126 N CB 2.178 40.614 38.487 -0.084 0.000 1.395 126 N HN 0.740 nan 8.380 nan 0.000 0.479 127 A N 0.764 123.420 122.820 -0.272 0.000 2.573 127 A HA 0.293 4.613 4.320 -0.000 0.000 0.299 127 A C 0.394 177.860 177.584 -0.197 0.000 1.060 127 A CA -0.430 51.472 52.037 -0.226 0.000 0.736 127 A CB 1.252 20.102 19.000 -0.250 0.000 1.280 127 A HN 0.549 nan 8.150 nan 0.000 0.401 128 E N 1.379 121.487 120.200 -0.153 0.000 2.158 128 E HA -0.023 4.326 4.350 -0.000 0.000 0.191 128 E C 0.346 176.865 176.600 -0.134 0.000 0.982 128 E CA 1.780 58.102 56.400 -0.129 0.000 0.823 128 E CB 0.159 29.797 29.700 -0.103 0.000 0.766 128 E HN 0.556 nan 8.360 nan 0.000 0.468 129 N N -0.036 118.573 118.700 -0.152 0.000 2.707 129 N HA 0.129 4.868 4.740 -0.000 0.000 0.249 129 N C -1.814 173.579 175.510 -0.195 0.000 1.299 129 N CA -0.123 52.835 53.050 -0.155 0.000 0.769 129 N CB 0.930 39.333 38.487 -0.139 0.000 1.236 129 N HN -0.018 nan 8.380 nan 0.000 0.524 130 S N 1.795 117.379 115.700 -0.193 0.000 2.560 130 S HA 0.168 4.638 4.470 -0.000 0.000 0.284 130 S C 1.659 176.070 174.600 -0.315 0.000 1.327 130 S CA -0.307 57.764 58.200 -0.215 0.000 1.055 130 S CB 0.405 63.546 63.200 -0.099 0.000 0.868 130 S HN 0.542 nan 8.310 nan 0.000 0.506 131 L N 3.841 124.735 121.223 -0.550 0.000 2.265 131 L HA 0.044 4.383 4.340 -0.000 0.000 0.215 131 L C 0.130 176.585 176.870 -0.690 0.000 1.117 131 L CA 0.881 55.206 54.840 -0.859 0.000 0.782 131 L CB -0.260 41.015 42.059 -1.306 0.000 0.914 131 L HN 0.573 nan 8.230 nan 0.000 0.441 132 F N -1.903 118.029 119.950 -0.029 0.000 2.639 132 F HA 0.337 4.864 4.527 -0.000 0.000 0.339 132 F C 0.977 176.839 175.800 0.104 0.000 1.071 132 F CA -1.345 56.689 58.000 0.057 0.000 0.994 132 F CB 1.065 40.131 39.000 0.109 0.000 1.341 132 F HN -0.271 nan 8.300 nan 0.000 0.498 133 S N -0.154 115.737 115.700 0.319 0.000 2.589 133 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 133 S C -0.311 174.434 174.600 0.241 0.000 1.342 133 S CA -0.654 57.661 58.200 0.192 0.000 1.005 133 S CB 1.329 64.598 63.200 0.116 0.000 0.909 133 S HN 0.572 nan 8.310 nan 0.000 0.555 134 S N 2.375 118.154 115.700 0.131 0.000 2.659 134 S HA 0.572 5.042 4.470 -0.000 0.000 0.312 134 S C -2.380 172.184 174.600 -0.060 0.000 1.114 134 S CA -1.388 56.872 58.200 0.100 0.000 1.063 134 S CB 0.491 63.755 63.200 0.107 0.000 0.996 134 S HN 0.766 nan 8.310 nan 0.000 0.478 135 P HA 0.399 nan 4.420 nan 0.000 0.279 135 P C -0.446 176.813 177.300 -0.068 0.000 1.282 135 P CA -0.568 62.274 63.100 -0.430 0.000 0.788 135 P CB 0.493 31.589 31.700 -1.008 0.000 1.139 136 V N -3.591 116.336 119.914 0.022 0.000 2.716 136 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 136 V C 0.208 176.309 176.094 0.011 0.000 1.053 136 V CA -0.508 61.781 62.300 -0.018 0.000 0.984 136 V CB 0.678 32.426 31.823 -0.125 0.000 1.021 136 V HN 0.486 nan 8.190 nan 0.000 0.467 137 T N 3.395 117.961 114.554 0.021 0.000 2.794 137 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 137 T C -0.227 174.460 174.700 -0.021 0.000 0.949 137 T CA -0.030 62.102 62.100 0.053 0.000 1.101 137 T CB 0.860 69.759 68.868 0.052 0.000 0.905 137 T HN 0.705 nan 8.240 nan 0.000 0.516 138 V N 4.808 124.718 119.914 -0.007 0.000 2.443 138 V HA 0.329 4.448 4.120 -0.000 0.000 0.293 138 V C -0.357 175.775 176.094 0.063 0.000 1.021 138 V CA -1.012 61.292 62.300 0.008 0.000 0.848 138 V CB 1.783 33.607 31.823 0.002 0.000 0.998 138 V HN 0.822 nan 8.190 nan 0.000 0.424 139 D N 3.724 124.152 120.400 0.045 0.000 2.280 139 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 139 D C -0.664 175.680 176.300 0.073 0.000 1.082 139 D CA -0.048 53.959 54.000 0.012 0.000 0.834 139 D CB 2.662 43.462 40.800 -0.000 0.000 1.100 139 D HN 0.278 nan 8.370 nan 0.000 0.486 140 V N 4.184 124.133 119.914 0.059 0.000 2.417 140 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 140 V C 0.038 176.127 176.094 -0.009 0.000 1.024 140 V CA -0.704 61.713 62.300 0.196 0.000 0.861 140 V CB 1.739 33.783 31.823 0.368 0.000 0.985 140 V HN 0.497 nan 8.190 nan 0.000 0.436 141 H N 2.914 122.069 119.070 0.142 0.000 2.569 141 H HA 0.357 4.912 4.556 -0.000 0.000 0.357 141 H C 0.914 176.248 175.328 0.010 0.000 1.153 141 H CA -0.200 55.883 56.048 0.059 0.000 1.193 141 H CB 2.465 32.244 29.762 0.028 0.000 1.602 141 H HN 0.735 nan 8.280 nan 0.000 0.523 142 G N 1.787 110.649 108.800 0.103 0.000 2.623 142 G HA2 0.148 4.108 3.960 -0.000 0.000 0.214 142 G HA3 0.148 4.108 3.960 -0.000 0.000 0.214 142 G C 0.410 175.301 174.900 -0.016 0.000 1.138 142 G CA 0.303 45.412 45.100 0.014 0.000 0.794 142 G HN 0.524 nan 8.290 nan 0.000 0.535 143 L N -3.605 117.635 121.223 0.028 0.000 2.622 143 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 143 L C -0.743 176.112 176.870 -0.025 0.000 0.996 143 L CA -1.306 53.523 54.840 -0.017 0.000 0.858 143 L CB 1.398 43.447 42.059 -0.015 0.000 1.449 143 L HN -0.234 nan 8.230 nan 0.000 0.411 144 L N 3.449 124.628 121.223 -0.073 0.000 2.601 144 L HA 0.168 4.507 4.340 -0.000 0.000 0.277 144 L C -1.687 175.122 176.870 -0.102 0.000 1.219 144 L CA -0.698 54.069 54.840 -0.121 0.000 0.915 144 L CB 0.560 42.572 42.059 -0.079 0.000 1.160 144 L HN 0.616 nan 8.230 nan 0.000 0.494 145 P HA 0.302 nan 4.420 nan 0.000 0.276 145 P C -2.598 174.673 177.300 -0.048 0.000 1.261 145 P CA -1.459 61.603 63.100 -0.064 0.000 0.800 145 P CB -0.330 31.328 31.700 -0.070 0.000 1.066 146 P HA 0.171 nan 4.420 nan 0.000 0.268 146 P C -0.498 176.790 177.300 -0.020 0.000 1.205 146 P CA 0.388 63.480 63.100 -0.014 0.000 0.771 146 P CB 0.249 31.948 31.700 -0.002 0.000 0.858 147 L N 4.729 125.939 121.223 -0.021 0.000 2.309 147 L HA 0.465 4.805 4.340 -0.000 0.000 0.282 147 L C -1.672 175.190 176.870 -0.013 0.000 1.036 147 L CA -2.118 52.709 54.840 -0.022 0.000 0.806 147 L CB 0.982 43.027 42.059 -0.024 0.000 1.220 147 L HN 0.297 nan 8.230 nan 0.000 0.429 148 P HA 0.274 nan 4.420 nan 0.000 0.272 148 P C -2.406 174.889 177.300 -0.007 0.000 1.230 148 P CA -0.889 62.207 63.100 -0.007 0.000 0.788 148 P CB -0.253 31.443 31.700 -0.006 0.000 0.949 149 P HA -0.042 nan 4.420 nan 0.000 0.287 149 P C -0.712 176.585 177.300 -0.005 0.000 1.282 149 P CA -0.073 63.025 63.100 -0.005 0.000 0.804 149 P CB -0.553 31.145 31.700 -0.003 0.000 1.323 150 A N 0.000 122.818 122.820 -0.003 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 150 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486