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 1kam_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKKIGIFGGT FDPPHNGHLL MANEVLYQAG LDEIWFMPNQ IPXXXXXXXX DATA SEQUENCE XDSFHRVEML KLAIQSNPSF KLELVEMERE GPSYTFDTVS LLKQRYPNDQ DATA SEQUENCE LFFIIGADMI EYLPKWYKLD ELLNLIQFIG VKRPGFHVET PYPLLFADVP DATA SEQUENCE EFEVSSTMIR ERFKSKKPTD YLIPDKVKKY VEENGLYES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.234 63.200 0.056 0.000 0.593 2 K N 1.706 122.136 120.400 0.051 0.000 2.221 2 K HA 0.502 4.818 4.320 -0.007 0.000 0.258 2 K C -1.352 175.258 176.600 0.016 0.000 0.944 2 K CA -0.526 55.782 56.287 0.035 0.000 0.823 2 K CB 1.824 34.352 32.500 0.048 0.000 1.113 2 K HN 0.070 nan 8.250 nan 0.000 0.431 3 K N 3.489 123.895 120.400 0.009 0.000 2.281 3 K HA 0.354 4.670 4.320 -0.007 0.000 0.272 3 K C -0.551 175.998 176.600 -0.084 0.000 1.048 3 K CA -0.553 55.768 56.287 0.056 0.000 0.898 3 K CB 0.745 33.262 32.500 0.027 0.000 1.128 3 K HN 0.288 nan 8.250 nan 0.000 0.460 4 I N 2.183 122.681 120.570 -0.120 0.000 2.354 4 I HA 0.251 4.417 4.170 -0.007 0.000 0.292 4 I C 0.731 176.677 176.117 -0.285 0.000 0.989 4 I CA -0.644 60.402 61.300 -0.425 0.000 1.188 4 I CB 1.404 38.799 38.000 -1.009 0.000 1.342 4 I HN 0.621 nan 8.210 nan 0.000 0.457 5 G N 7.110 115.710 108.800 -0.333 0.000 2.356 5 G HA2 0.479 4.435 3.960 -0.007 0.000 0.312 5 G HA3 0.479 4.435 3.960 -0.007 0.000 0.312 5 G C -0.118 174.650 174.900 -0.220 0.000 1.096 5 G CA -0.345 44.613 45.100 -0.236 0.000 0.950 5 G HN 0.384 nan 8.290 nan 0.000 0.428 6 I N 3.287 123.751 120.570 -0.176 0.000 2.379 6 I HA 0.177 4.343 4.170 -0.007 0.000 0.290 6 I C -0.643 175.354 176.117 -0.200 0.000 1.063 6 I CA -0.724 60.512 61.300 -0.106 0.000 1.351 6 I CB 0.646 38.646 38.000 0.001 0.000 1.410 6 I HN 0.291 nan 8.210 nan 0.000 0.505 7 F N 6.715 126.479 119.950 -0.311 0.000 2.359 7 F HA 0.674 5.197 4.527 -0.006 0.000 0.369 7 F C 0.446 176.140 175.800 -0.177 0.000 1.084 7 F CA -1.252 56.518 58.000 -0.383 0.000 1.096 7 F CB 0.870 39.524 39.000 -0.578 0.000 1.335 7 F HN 0.429 nan 8.300 nan 0.000 0.457 8 G N 2.008 110.651 108.800 -0.262 0.000 2.476 8 G HA2 0.612 4.568 3.960 -0.007 0.000 0.286 8 G HA3 0.612 4.568 3.960 -0.007 0.000 0.286 8 G C -0.320 174.246 174.900 -0.557 0.000 1.177 8 G CA -0.060 44.895 45.100 -0.241 0.000 0.870 8 G HN 1.195 nan 8.290 nan 0.000 0.528 9 G N -1.393 107.028 108.800 -0.631 0.000 2.322 9 G HA2 0.486 4.442 3.960 -0.007 0.000 0.295 9 G HA3 0.486 4.442 3.960 -0.007 0.000 0.295 9 G C 0.504 174.874 174.900 -0.884 0.000 1.369 9 G CA 0.795 45.205 45.100 -1.149 0.000 0.821 9 G HN 1.159 nan 8.290 nan 0.000 0.536 10 T N -2.805 111.327 114.554 -0.704 0.000 3.009 10 T HA 0.212 4.558 4.350 -0.007 0.000 0.258 10 T C 1.275 175.868 174.700 -0.178 0.000 1.063 10 T CA 1.260 63.186 62.100 -0.290 0.000 1.139 10 T CB -0.369 68.418 68.868 -0.135 0.000 0.890 10 T HN 1.347 nan 8.240 nan 0.000 0.471 11 F N 1.855 121.708 119.950 -0.162 0.000 2.943 11 F HA -0.130 4.392 4.527 -0.007 0.000 0.258 11 F C 0.041 175.838 175.800 -0.004 0.000 0.995 11 F CA 0.348 58.244 58.000 -0.173 0.000 0.896 11 F CB -1.963 36.879 39.000 -0.264 0.000 0.821 11 F HN 0.309 nan 8.300 nan 0.000 0.828 12 D N 1.171 121.662 120.400 0.151 0.000 2.502 12 D HA 0.301 4.937 4.640 -0.007 0.000 0.301 12 D C -2.466 173.898 176.300 0.108 0.000 1.202 12 D CA -1.786 52.334 54.000 0.200 0.000 0.878 12 D CB 1.131 42.033 40.800 0.170 0.000 1.062 12 D HN 0.051 nan 8.370 nan 0.000 0.499 13 P HA 0.533 nan 4.420 nan 0.000 0.288 13 P C -2.975 174.498 177.300 0.288 0.000 1.297 13 P CA -2.111 61.129 63.100 0.234 0.000 0.864 13 P CB 1.452 33.309 31.700 0.261 0.000 1.237 14 P HA 0.258 nan 4.420 nan 0.000 0.275 14 P C -0.690 176.798 177.300 0.314 0.000 1.228 14 P CA 0.476 63.774 63.100 0.330 0.000 0.786 14 P CB 0.091 31.861 31.700 0.116 0.000 0.927 15 H N -1.131 118.218 119.070 0.464 0.000 2.943 15 H HA 0.459 5.010 4.556 -0.007 0.000 0.323 15 H C 0.580 175.994 175.328 0.143 0.000 1.296 15 H CA -0.863 55.277 56.048 0.154 0.000 1.155 15 H CB -0.238 29.495 29.762 -0.047 0.000 1.882 15 H HN 0.000 nan 8.280 nan 0.000 0.553 16 N N -0.163 118.733 118.700 0.328 0.000 2.272 16 N HA -0.094 4.642 4.740 -0.007 0.000 0.185 16 N C 1.923 177.656 175.510 0.372 0.000 1.014 16 N CA 1.511 54.765 53.050 0.341 0.000 0.870 16 N CB -0.662 38.072 38.487 0.411 0.000 0.975 16 N HN 0.839 nan 8.380 nan 0.000 0.433 17 G N -0.050 108.906 108.800 0.260 0.000 2.422 17 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 17 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 17 G C 1.265 176.330 174.900 0.276 0.000 1.146 17 G CA 0.733 45.925 45.100 0.152 0.000 0.769 17 G HN 0.461 nan 8.290 nan 0.000 0.547 18 H N 0.012 119.232 119.070 0.249 0.000 2.326 18 H HA 0.070 4.622 4.556 -0.007 0.000 0.301 18 H C 2.666 178.206 175.328 0.352 0.000 1.081 18 H CA 1.022 57.262 56.048 0.320 0.000 1.334 18 H CB -0.062 29.880 29.762 0.300 0.000 1.385 18 H HN 0.216 nan 8.280 nan 0.000 0.504 19 L N -0.016 121.504 121.223 0.496 0.000 2.046 19 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 19 L C 2.428 179.525 176.870 0.379 0.000 1.077 19 L CA 0.619 55.741 54.840 0.470 0.000 0.747 19 L CB -0.346 41.974 42.059 0.435 0.000 0.896 19 L HN 0.243 nan 8.230 nan 0.000 0.432 20 L N -0.295 121.127 121.223 0.332 0.000 1.976 20 L HA -0.254 4.082 4.340 -0.007 0.000 0.209 20 L C 2.559 179.524 176.870 0.159 0.000 1.071 20 L CA 1.813 56.810 54.840 0.262 0.000 0.746 20 L CB -0.523 41.730 42.059 0.322 0.000 0.890 20 L HN 0.172 nan 8.230 nan 0.000 0.432 21 M N -0.887 118.778 119.600 0.108 0.000 2.088 21 M HA -0.291 4.185 4.480 -0.007 0.000 0.256 21 M C 2.193 178.362 176.300 -0.218 0.000 1.071 21 M CA 2.433 57.700 55.300 -0.055 0.000 1.097 21 M CB -0.323 32.212 32.600 -0.108 0.000 1.315 21 M HN 0.481 nan 8.290 nan 0.000 0.406 22 A N 0.256 122.864 122.820 -0.353 0.000 1.908 22 A HA -0.244 4.072 4.320 -0.007 0.000 0.218 22 A C 1.908 179.456 177.584 -0.061 0.000 1.181 22 A CA 2.157 53.895 52.037 -0.497 0.000 0.627 22 A CB -1.265 17.292 19.000 -0.738 0.000 0.818 22 A HN 0.756 nan 8.150 nan 0.000 0.445 23 N N -0.913 117.923 118.700 0.226 0.000 2.142 23 N HA -0.152 4.584 4.740 -0.007 0.000 0.186 23 N C 1.578 177.192 175.510 0.174 0.000 1.023 23 N CA 1.232 54.485 53.050 0.338 0.000 0.852 23 N CB -0.082 38.604 38.487 0.331 0.000 0.998 23 N HN 0.410 nan 8.380 nan 0.000 0.424 24 E N 0.763 121.027 120.200 0.107 0.000 2.051 24 E HA -0.116 4.230 4.350 -0.007 0.000 0.192 24 E C 2.206 178.852 176.600 0.078 0.000 0.991 24 E CA 0.619 57.083 56.400 0.105 0.000 0.799 24 E CB -0.523 29.217 29.700 0.066 0.000 0.748 24 E HN 0.190 nan 8.360 nan 0.000 0.449 25 V N 1.849 121.743 119.914 -0.033 0.000 2.255 25 V HA -0.269 3.847 4.120 -0.007 0.000 0.247 25 V C 2.598 178.635 176.094 -0.095 0.000 1.051 25 V CA 1.741 63.978 62.300 -0.105 0.000 1.018 25 V CB -0.672 31.014 31.823 -0.228 0.000 0.641 25 V HN 0.175 nan 8.190 nan 0.000 0.445 26 L N -0.307 120.892 121.223 -0.041 0.000 1.978 26 L HA -0.295 4.041 4.340 -0.007 0.000 0.218 26 L C 2.361 179.233 176.870 0.003 0.000 1.075 26 L CA 2.820 57.657 54.840 -0.005 0.000 0.767 26 L CB -0.906 41.237 42.059 0.140 0.000 0.890 26 L HN 0.499 nan 8.230 nan 0.000 0.434 27 Y N -0.005 120.276 120.300 -0.032 0.000 2.114 27 Y HA -0.257 4.289 4.550 -0.007 0.000 0.284 27 Y C 2.589 178.459 175.900 -0.049 0.000 1.143 27 Y CA 2.208 60.288 58.100 -0.032 0.000 1.135 27 Y CB -0.499 37.954 38.460 -0.011 0.000 0.980 27 Y HN 0.392 nan 8.280 nan 0.000 0.499 28 Q N -0.357 119.326 119.800 -0.195 0.000 2.170 28 Q HA -0.076 4.260 4.340 -0.007 0.000 0.203 28 Q C 1.887 177.730 176.000 -0.261 0.000 0.976 28 Q CA 1.170 56.805 55.803 -0.281 0.000 0.858 28 Q CB -0.208 28.503 28.738 -0.045 0.000 0.907 28 Q HN 0.583 nan 8.270 nan 0.000 0.433 29 A N -0.020 122.656 122.820 -0.240 0.000 2.379 29 A HA 0.369 4.685 4.320 -0.007 0.000 0.236 29 A C 1.145 178.538 177.584 -0.319 0.000 1.272 29 A CA 0.402 52.270 52.037 -0.281 0.000 0.886 29 A CB -0.193 18.590 19.000 -0.362 0.000 0.962 29 A HN 0.357 nan 8.150 nan 0.000 0.504 30 G N 0.187 108.818 108.800 -0.282 0.000 2.366 30 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.299 30 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.299 30 G C 0.072 174.840 174.900 -0.221 0.000 1.020 30 G CA 0.733 45.697 45.100 -0.226 0.000 1.026 30 G HN 0.501 nan 8.290 nan 0.000 0.512 31 L N -1.038 120.040 121.223 -0.242 0.000 2.431 31 L HA 0.455 4.791 4.340 -0.007 0.000 0.260 31 L C 1.089 177.893 176.870 -0.110 0.000 1.098 31 L CA -0.975 53.716 54.840 -0.249 0.000 0.800 31 L CB 0.523 42.387 42.059 -0.324 0.000 1.210 31 L HN 0.019 nan 8.230 nan 0.000 0.465 32 D N -0.442 119.909 120.400 -0.081 0.000 2.338 32 D HA 0.095 4.731 4.640 -0.007 0.000 0.224 32 D C 0.034 176.359 176.300 0.042 0.000 0.967 32 D CA 0.943 54.937 54.000 -0.009 0.000 0.896 32 D CB 0.818 41.621 40.800 0.004 0.000 1.028 32 D HN 0.540 nan 8.370 nan 0.000 0.493 33 E N -0.000 120.215 120.200 0.025 0.000 2.408 33 E HA 0.431 4.777 4.350 -0.007 0.000 0.275 33 E C -0.907 175.739 176.600 0.078 0.000 0.935 33 E CA -0.707 55.781 56.400 0.148 0.000 0.775 33 E CB 2.840 32.710 29.700 0.284 0.000 1.277 33 E HN -0.154 nan 8.360 nan 0.000 0.455 34 I N 1.479 122.215 120.570 0.276 0.000 2.406 34 I HA 0.297 4.463 4.170 -0.007 0.000 0.290 34 I C -1.062 175.326 176.117 0.452 0.000 0.999 34 I CA -0.708 60.680 61.300 0.146 0.000 1.124 34 I CB 0.794 38.777 38.000 -0.029 0.000 1.289 34 I HN 0.494 nan 8.210 nan 0.000 0.441 35 W N 6.182 127.497 121.300 0.024 0.000 2.329 35 W HA 0.409 5.066 4.660 -0.005 0.000 0.312 35 W C -0.493 176.046 176.519 0.032 0.000 1.054 35 W CA -1.166 56.221 57.345 0.069 0.000 1.245 35 W CB 0.542 29.997 29.460 -0.007 0.000 1.255 35 W HN 0.166 nan 8.180 nan 0.000 0.436 36 F N 4.271 124.208 119.950 -0.022 0.000 2.444 36 F HA 0.243 4.767 4.527 -0.005 0.000 0.360 36 F C 0.715 176.369 175.800 -0.242 0.000 1.106 36 F CA -0.521 57.284 58.000 -0.324 0.000 1.170 36 F CB 0.608 39.163 39.000 -0.742 0.000 1.113 36 F HN 0.043 nan 8.300 nan 0.000 0.521 37 M N 7.188 126.811 119.600 0.038 0.000 2.060 37 M HA 0.410 4.886 4.480 -0.007 0.000 0.342 37 M C -2.670 173.735 176.300 0.175 0.000 1.031 37 M CA -2.058 53.300 55.300 0.096 0.000 0.981 37 M CB 0.890 33.563 32.600 0.121 0.000 1.376 37 M HN 0.164 nan 8.290 nan 0.000 0.397 38 P HA 0.013 nan 4.420 nan 0.000 0.264 38 P C -1.100 176.251 177.300 0.085 0.000 1.193 38 P CA -0.028 63.188 63.100 0.192 0.000 0.763 38 P CB 0.239 32.002 31.700 0.106 0.000 0.810 39 N N 2.818 121.540 118.700 0.036 0.000 2.525 39 N HA 0.024 4.760 4.740 -0.007 0.000 0.271 39 N C -0.171 175.343 175.510 0.007 0.000 1.194 39 N CA -0.399 52.654 53.050 0.004 0.000 0.964 39 N CB 0.615 39.079 38.487 -0.038 0.000 1.126 39 N HN 0.425 nan 8.380 nan 0.000 0.452 40 Q N 0.937 120.736 119.800 -0.001 0.000 2.364 40 Q HA 0.088 4.424 4.340 -0.007 0.000 0.267 40 Q C -0.188 175.807 176.000 -0.007 0.000 0.999 40 Q CA -0.468 55.335 55.803 -0.000 0.000 0.886 40 Q CB 0.531 29.265 28.738 -0.007 0.000 1.243 40 Q HN 0.527 nan 8.270 nan 0.000 0.415 41 I N 6.206 126.779 120.570 0.004 0.000 2.494 41 I HA 0.107 4.273 4.170 -0.007 0.000 0.289 41 I C -1.551 174.565 176.117 -0.001 0.000 1.106 41 I CA -1.346 59.958 61.300 0.006 0.000 1.369 41 I CB -0.390 37.621 38.000 0.017 0.000 1.410 41 I HN 0.675 nan 8.210 nan 0.000 0.523 53 S N -0.696 115.043 115.700 0.066 0.000 2.423 53 S HA -0.007 4.459 4.470 -0.007 0.000 0.231 53 S C 1.675 176.316 174.600 0.069 0.000 1.014 53 S CA 0.739 58.978 58.200 0.066 0.000 0.965 53 S CB -0.396 62.836 63.200 0.053 0.000 0.785 53 S HN 0.385 nan 8.310 nan 0.000 0.495 54 F N 2.425 122.329 119.950 -0.078 0.000 2.091 54 F HA -0.228 4.292 4.527 -0.011 0.000 0.299 54 F C 2.014 177.807 175.800 -0.012 0.000 1.103 54 F CA 1.899 59.843 58.000 -0.092 0.000 1.228 54 F CB -0.719 38.166 39.000 -0.192 0.000 0.984 54 F HN 0.339 nan 8.300 nan 0.000 0.477 55 H N -0.726 118.319 119.070 -0.042 0.000 2.357 55 H HA -0.046 4.502 4.556 -0.012 0.000 0.301 55 H C 2.344 177.566 175.328 -0.176 0.000 1.082 55 H CA 1.204 57.203 56.048 -0.081 0.000 1.342 55 H CB -0.087 29.757 29.762 0.136 0.000 1.389 55 H HN 0.197 nan 8.280 nan 0.000 0.511 56 R N 0.200 120.729 120.500 0.049 0.000 2.081 56 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 56 R C 2.348 178.581 176.300 -0.112 0.000 1.131 56 R CA 1.273 57.382 56.100 0.016 0.000 0.960 56 R CB -0.319 30.026 30.300 0.075 0.000 0.856 56 R HN 0.130 nan 8.270 nan 0.000 0.436 57 V N 1.275 121.095 119.914 -0.158 0.000 2.358 57 V HA -0.193 3.923 4.120 -0.007 0.000 0.246 57 V C 2.172 178.073 176.094 -0.322 0.000 1.047 57 V CA 1.670 63.844 62.300 -0.210 0.000 1.035 57 V CB -0.365 31.359 31.823 -0.166 0.000 0.658 57 V HN 0.252 nan 8.190 nan 0.000 0.452 58 E N -0.340 119.575 120.200 -0.475 0.000 2.106 58 E HA -0.148 4.198 4.350 -0.007 0.000 0.192 58 E C 2.175 178.391 176.600 -0.640 0.000 0.984 58 E CA 1.281 57.322 56.400 -0.599 0.000 0.806 58 E CB -0.291 28.914 29.700 -0.825 0.000 0.750 58 E HN 0.558 nan 8.360 nan 0.000 0.458 59 M N 0.028 119.246 119.600 -0.637 0.000 2.175 59 M HA -0.095 4.381 4.480 -0.007 0.000 0.264 59 M C 2.403 178.530 176.300 -0.289 0.000 1.063 59 M CA 0.983 56.013 55.300 -0.449 0.000 1.119 59 M CB -0.219 32.234 32.600 -0.245 0.000 1.377 59 M HN 0.061 nan 8.290 nan 0.000 0.415 60 L N 0.151 121.201 121.223 -0.289 0.000 2.017 60 L HA -0.246 4.090 4.340 -0.007 0.000 0.208 60 L C 2.499 179.164 176.870 -0.342 0.000 1.073 60 L CA 1.490 56.124 54.840 -0.343 0.000 0.745 60 L CB -0.476 41.353 42.059 -0.383 0.000 0.894 60 L HN 0.273 nan 8.230 nan 0.000 0.432 61 K N -0.082 120.140 120.400 -0.297 0.000 2.032 61 K HA -0.209 4.107 4.320 -0.007 0.000 0.209 61 K C 2.060 178.535 176.600 -0.207 0.000 1.048 61 K CA 1.331 57.473 56.287 -0.242 0.000 0.927 61 K CB -0.303 32.069 32.500 -0.213 0.000 0.712 61 K HN 0.262 nan 8.250 nan 0.000 0.441 62 L N 0.431 121.527 121.223 -0.213 0.000 2.046 62 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 62 L C 2.631 179.430 176.870 -0.118 0.000 1.077 62 L CA 1.099 55.850 54.840 -0.148 0.000 0.747 62 L CB -0.594 41.376 42.059 -0.148 0.000 0.896 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 A N 0.795 123.527 122.820 -0.146 0.000 1.902 63 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 63 A C 2.082 179.602 177.584 -0.107 0.000 1.181 63 A CA 1.920 53.894 52.037 -0.105 0.000 0.623 63 A CB -0.696 18.227 19.000 -0.129 0.000 0.818 63 A HN 0.602 nan 8.150 nan 0.000 0.443 64 I N -3.942 116.506 120.570 -0.203 0.000 3.793 64 I HA 0.060 4.226 4.170 -0.007 0.000 0.315 64 I C 1.757 177.829 176.117 -0.075 0.000 1.275 64 I CA 0.459 61.688 61.300 -0.119 0.000 1.214 64 I CB -0.293 37.526 38.000 -0.301 0.000 1.018 64 I HN 0.225 nan 8.210 nan 0.000 0.439 65 Q N 1.317 121.061 119.800 -0.093 0.000 2.152 65 Q HA -0.212 4.124 4.340 -0.007 0.000 0.206 65 Q C 2.348 178.305 176.000 -0.073 0.000 0.985 65 Q CA 2.122 57.878 55.803 -0.078 0.000 0.863 65 Q CB -0.123 28.573 28.738 -0.069 0.000 0.904 65 Q HN 0.638 nan 8.270 nan 0.000 0.422 66 S N -0.065 115.593 115.700 -0.069 0.000 2.489 66 S HA -0.064 4.402 4.470 -0.007 0.000 0.228 66 S C 0.279 174.793 174.600 -0.142 0.000 0.995 66 S CA 0.124 58.277 58.200 -0.079 0.000 0.934 66 S CB -0.027 63.143 63.200 -0.049 0.000 0.771 66 S HN 0.302 nan 8.310 nan 0.000 0.522 67 N N 0.444 119.010 118.700 -0.223 0.000 2.476 67 N HA 0.373 5.109 4.740 -0.007 0.000 0.257 67 N C -2.426 172.904 175.510 -0.300 0.000 0.970 67 N CA -2.028 50.766 53.050 -0.427 0.000 0.938 67 N CB 1.696 39.529 38.487 -1.090 0.000 1.144 67 N HN -0.048 nan 8.380 nan 0.000 0.500 68 P HA -0.039 nan 4.420 nan 0.000 0.222 68 P C 0.391 177.675 177.300 -0.028 0.000 1.147 68 P CA 0.878 63.928 63.100 -0.084 0.000 0.790 68 P CB 0.371 32.033 31.700 -0.063 0.000 0.780 69 S N -1.791 113.862 115.700 -0.079 0.000 2.558 69 S HA 0.125 4.591 4.470 -0.007 0.000 0.217 69 S C 0.462 175.311 174.600 0.414 0.000 0.975 69 S CA 0.110 58.370 58.200 0.100 0.000 0.912 69 S CB -0.446 62.790 63.200 0.061 0.000 0.776 69 S HN 0.144 nan 8.310 nan 0.000 0.526 70 F N 2.519 122.541 119.950 0.119 0.000 2.410 70 F HA 0.441 4.963 4.527 -0.008 0.000 0.349 70 F C 0.546 176.386 175.800 0.067 0.000 1.117 70 F CA -0.998 57.103 58.000 0.167 0.000 1.104 70 F CB 0.885 39.908 39.000 0.038 0.000 1.122 70 F HN -0.201 nan 8.300 nan 0.000 0.483 71 K N 3.145 123.739 120.400 0.324 0.000 2.400 71 K HA 0.542 4.857 4.320 -0.007 0.000 0.246 71 K C -1.401 175.166 176.600 -0.055 0.000 0.995 71 K CA -1.176 55.127 56.287 0.026 0.000 0.840 71 K CB 2.880 35.271 32.500 -0.181 0.000 1.293 71 K HN 0.445 nan 8.250 nan 0.000 0.445 72 L N 1.364 122.470 121.223 -0.195 0.000 2.295 72 L HA 0.374 4.710 4.340 -0.007 0.000 0.285 72 L C -0.729 175.990 176.870 -0.252 0.000 1.035 72 L CA -0.126 54.599 54.840 -0.192 0.000 0.806 72 L CB 1.214 43.154 42.059 -0.199 0.000 1.214 72 L HN 0.579 nan 8.230 nan 0.000 0.426 73 E N 4.348 124.450 120.200 -0.162 0.000 2.186 73 E HA 0.339 4.685 4.350 -0.007 0.000 0.255 73 E C -0.865 175.704 176.600 -0.051 0.000 0.881 73 E CA -0.065 56.245 56.400 -0.149 0.000 0.752 73 E CB 0.779 30.461 29.700 -0.030 0.000 1.176 73 E HN 0.711 nan 8.360 nan 0.000 0.421 74 L N 4.549 125.739 121.223 -0.055 0.000 2.741 74 L HA 0.194 4.530 4.340 -0.007 0.000 0.237 74 L C 1.699 178.576 176.870 0.011 0.000 1.178 74 L CA -0.152 54.676 54.840 -0.019 0.000 0.973 74 L CB 0.272 42.311 42.059 -0.032 0.000 1.255 74 L HN 0.470 nan 8.230 nan 0.000 0.498 75 V N 0.637 120.572 119.914 0.034 0.000 2.380 75 V HA -0.286 3.830 4.120 -0.007 0.000 0.251 75 V C 2.142 178.265 176.094 0.048 0.000 1.063 75 V CA 2.165 64.497 62.300 0.053 0.000 1.055 75 V CB -0.021 31.855 31.823 0.089 0.000 0.657 75 V HN 0.594 nan 8.190 nan 0.000 0.455 76 E N -0.908 119.322 120.200 0.049 0.000 2.418 76 E HA -0.096 4.250 4.350 -0.007 0.000 0.197 76 E C 1.970 178.588 176.600 0.030 0.000 1.026 76 E CA 0.784 57.209 56.400 0.042 0.000 0.862 76 E CB -0.098 29.627 29.700 0.042 0.000 0.799 76 E HN 0.507 nan 8.360 nan 0.000 0.518 77 M N 0.719 120.334 119.600 0.026 0.000 2.506 77 M HA 0.052 4.528 4.480 -0.007 0.000 0.260 77 M C 0.415 176.728 176.300 0.021 0.000 1.104 77 M CA 0.671 55.985 55.300 0.022 0.000 1.112 77 M CB -0.394 32.216 32.600 0.017 0.000 1.401 77 M HN -0.028 nan 8.290 nan 0.000 0.473 78 E N 1.581 121.794 120.200 0.022 0.000 2.413 78 E HA 0.038 4.384 4.350 -0.007 0.000 0.263 78 E C 0.325 176.937 176.600 0.021 0.000 1.015 78 E CA -0.170 56.242 56.400 0.020 0.000 0.916 78 E CB 0.653 30.366 29.700 0.022 0.000 0.947 78 E HN 0.171 nan 8.360 nan 0.000 0.440 79 R N 2.727 123.237 120.500 0.017 0.000 2.504 79 R HA -0.143 4.193 4.340 -0.007 0.000 0.291 79 R C -0.347 175.966 176.300 0.021 0.000 0.974 79 R CA 0.679 56.789 56.100 0.016 0.000 1.077 79 R CB 0.012 30.318 30.300 0.012 0.000 0.926 79 R HN 0.704 nan 8.270 nan 0.000 0.407 80 E N 0.604 120.818 120.200 0.024 0.000 2.971 80 E HA -0.207 4.139 4.350 -0.007 0.000 0.278 80 E C 0.183 176.805 176.600 0.036 0.000 1.009 80 E CA 0.628 57.046 56.400 0.030 0.000 0.862 80 E CB -1.359 28.357 29.700 0.026 0.000 1.436 80 E HN 0.913 nan 8.360 nan 0.000 0.434 81 G N 1.568 110.389 108.800 0.035 0.000 2.572 81 G HA2 0.415 4.371 3.960 -0.007 0.000 0.261 81 G HA3 0.415 4.371 3.960 -0.007 0.000 0.261 81 G C -1.781 173.151 174.900 0.052 0.000 1.197 81 G CA -0.792 44.333 45.100 0.041 0.000 0.870 81 G HN -0.021 nan 8.290 nan 0.000 0.548 82 P HA 0.173 nan 4.420 nan 0.000 0.274 82 P C 0.261 177.598 177.300 0.062 0.000 1.231 82 P CA -0.189 62.959 63.100 0.081 0.000 0.790 82 P CB 1.840 33.589 31.700 0.082 0.000 0.951 83 S N -0.243 115.493 115.700 0.061 0.000 2.691 83 S HA 0.140 4.606 4.470 -0.007 0.000 0.258 83 S C 0.253 174.789 174.600 -0.107 0.000 1.078 83 S CA -0.233 57.940 58.200 -0.045 0.000 1.000 83 S CB -0.572 62.554 63.200 -0.125 0.000 0.942 83 S HN 0.333 nan 8.310 nan 0.000 0.521 84 Y N 3.343 123.674 120.300 0.052 0.000 2.335 84 Y HA 0.369 4.916 4.550 -0.006 0.000 0.331 84 Y C 2.074 178.000 175.900 0.042 0.000 1.094 84 Y CA 0.263 58.394 58.100 0.052 0.000 1.253 84 Y CB 0.758 39.254 38.460 0.060 0.000 1.203 84 Y HN 0.081 nan 8.280 nan 0.000 0.508 85 T N 3.029 117.662 114.554 0.132 0.000 2.620 85 T HA -0.344 4.002 4.350 -0.007 0.000 0.267 85 T C 1.669 176.360 174.700 -0.015 0.000 1.044 85 T CA 2.026 64.105 62.100 -0.035 0.000 1.161 85 T CB -0.544 68.199 68.868 -0.208 0.000 0.862 85 T HN 0.711 nan 8.240 nan 0.000 0.438 86 F N 2.409 122.331 119.950 -0.047 0.000 2.091 86 F HA -0.191 4.332 4.527 -0.007 0.000 0.299 86 F C 2.028 177.820 175.800 -0.013 0.000 1.103 86 F CA 1.745 59.714 58.000 -0.051 0.000 1.228 86 F CB -0.389 38.577 39.000 -0.056 0.000 0.984 86 F HN 0.072 nan 8.300 nan 0.000 0.477 87 D N -0.572 119.931 120.400 0.171 0.000 2.097 87 D HA -0.151 4.485 4.640 -0.007 0.000 0.195 87 D C 2.324 178.625 176.300 0.001 0.000 0.989 87 D CA 2.062 56.115 54.000 0.090 0.000 0.827 87 D CB -0.878 40.035 40.800 0.187 0.000 0.966 87 D HN 0.288 nan 8.370 nan 0.000 0.456 88 T N 0.767 115.340 114.554 0.031 0.000 2.708 88 T HA -0.094 4.252 4.350 -0.007 0.000 0.266 88 T C 2.270 176.970 174.700 0.000 0.000 1.037 88 T CA 0.881 63.002 62.100 0.035 0.000 1.146 88 T CB -0.367 68.542 68.868 0.068 0.000 0.865 88 T HN -0.034 nan 8.240 nan 0.000 0.435 89 V N 1.468 121.336 119.914 -0.078 0.000 2.358 89 V HA -0.156 3.960 4.120 -0.007 0.000 0.246 89 V C 2.701 178.710 176.094 -0.142 0.000 1.047 89 V CA 1.716 63.954 62.300 -0.104 0.000 1.035 89 V CB -0.786 30.920 31.823 -0.195 0.000 0.658 89 V HN 0.435 nan 8.190 nan 0.000 0.452 90 S N 0.179 115.720 115.700 -0.265 0.000 2.370 90 S HA -0.193 4.273 4.470 -0.007 0.000 0.226 90 S C 1.885 176.423 174.600 -0.103 0.000 1.033 90 S CA 1.771 59.811 58.200 -0.268 0.000 1.011 90 S CB -0.419 62.535 63.200 -0.411 0.000 0.852 90 S HN 0.447 nan 8.310 nan 0.000 0.457 91 L N 1.740 122.935 121.223 -0.047 0.000 2.056 91 L HA 0.070 4.406 4.340 -0.007 0.000 0.207 91 L C 1.922 178.835 176.870 0.072 0.000 1.078 91 L CA 1.522 56.371 54.840 0.014 0.000 0.749 91 L CB -0.616 41.464 42.059 0.035 0.000 0.901 91 L HN 0.277 nan 8.230 nan 0.000 0.433 92 L N -0.837 120.452 121.223 0.111 0.000 2.093 92 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 92 L C 2.537 179.549 176.870 0.237 0.000 1.085 92 L CA 1.306 56.292 54.840 0.243 0.000 0.755 92 L CB -0.530 41.671 42.059 0.238 0.000 0.904 92 L HN 0.249 nan 8.230 nan 0.000 0.435 93 K N -0.338 120.118 120.400 0.092 0.000 2.147 93 K HA -0.236 4.080 4.320 -0.007 0.000 0.205 93 K C 2.132 178.770 176.600 0.063 0.000 1.049 93 K CA 1.198 57.521 56.287 0.060 0.000 0.936 93 K CB -0.069 32.416 32.500 -0.026 0.000 0.722 93 K HN 0.309 nan 8.250 nan 0.000 0.446 94 Q N 0.837 120.659 119.800 0.037 0.000 2.123 94 Q HA -0.110 4.226 4.340 -0.007 0.000 0.199 94 Q C 1.800 177.796 176.000 -0.007 0.000 0.966 94 Q CA 1.229 57.038 55.803 0.009 0.000 0.845 94 Q CB 0.220 28.955 28.738 -0.005 0.000 0.907 94 Q HN 0.210 nan 8.270 nan 0.000 0.439 95 R N -1.193 119.310 120.500 0.005 0.000 2.193 95 R HA -0.047 4.289 4.340 -0.007 0.000 0.213 95 R C 0.058 176.120 176.300 -0.396 0.000 1.055 95 R CA 0.677 56.670 56.100 -0.179 0.000 0.995 95 R CB 0.396 30.599 30.300 -0.162 0.000 0.893 95 R HN 0.224 nan 8.270 nan 0.000 0.459 96 Y N -0.825 119.523 120.300 0.079 0.000 2.473 96 Y HA 0.278 4.824 4.550 -0.007 0.000 0.345 96 Y C -1.948 173.975 175.900 0.039 0.000 0.932 96 Y CA -2.286 55.867 58.100 0.087 0.000 1.124 96 Y CB 1.178 39.730 38.460 0.152 0.000 1.162 96 Y HN -0.029 nan 8.280 nan 0.000 0.629 97 P HA -0.132 nan 4.420 nan 0.000 0.219 97 P C 0.254 177.585 177.300 0.053 0.000 1.146 97 P CA 1.588 64.720 63.100 0.055 0.000 0.808 97 P CB 0.283 31.994 31.700 0.020 0.000 0.779 98 N N -1.397 117.349 118.700 0.075 0.000 2.270 98 N HA 0.048 4.784 4.740 -0.007 0.000 0.198 98 N C -0.080 175.470 175.510 0.067 0.000 1.117 98 N CA 0.132 53.218 53.050 0.061 0.000 0.845 98 N CB 0.062 38.584 38.487 0.058 0.000 0.980 98 N HN 0.122 nan 8.380 nan 0.000 0.486 99 D N 0.421 120.872 120.400 0.084 0.000 2.326 99 D HA 0.094 4.730 4.640 -0.007 0.000 0.248 99 D C -0.496 175.802 176.300 -0.003 0.000 1.001 99 D CA -0.394 53.637 54.000 0.051 0.000 0.961 99 D CB 1.392 42.228 40.800 0.061 0.000 1.183 99 D HN -0.013 nan 8.370 nan 0.000 0.502 100 Q N 1.462 121.253 119.800 -0.014 0.000 2.368 100 Q HA 0.398 4.734 4.340 -0.007 0.000 0.256 100 Q C -1.084 174.858 176.000 -0.097 0.000 0.980 100 Q CA -0.549 55.211 55.803 -0.072 0.000 0.887 100 Q CB 0.576 29.307 28.738 -0.012 0.000 1.221 100 Q HN 0.345 nan 8.270 nan 0.000 0.458 101 L N 3.968 125.062 121.223 -0.216 0.000 2.357 101 L HA 0.559 4.895 4.340 -0.007 0.000 0.273 101 L C -0.694 175.985 176.870 -0.319 0.000 1.080 101 L CA -0.638 54.089 54.840 -0.189 0.000 0.803 101 L CB 0.624 42.581 42.059 -0.170 0.000 1.174 101 L HN 0.604 nan 8.230 nan 0.000 0.443 102 F N 1.140 120.990 119.950 -0.165 0.000 2.576 102 F HA 0.454 4.977 4.527 -0.007 0.000 0.313 102 F C -0.464 175.250 175.800 -0.144 0.000 1.078 102 F CA -0.586 57.336 58.000 -0.130 0.000 0.921 102 F CB 1.898 40.807 39.000 -0.153 0.000 1.232 102 F HN 0.117 nan 8.300 nan 0.000 0.459 103 F N 3.745 123.549 119.950 -0.242 0.000 2.426 103 F HA 0.642 5.165 4.527 -0.007 0.000 0.348 103 F C -0.539 175.001 175.800 -0.432 0.000 1.124 103 F CA -1.022 56.694 58.000 -0.472 0.000 1.008 103 F CB 0.747 39.158 39.000 -0.981 0.000 1.139 103 F HN 0.248 nan 8.300 nan 0.000 0.452 104 I N 7.776 127.928 120.570 -0.697 0.000 2.371 104 I HA 0.397 4.563 4.170 -0.007 0.000 0.290 104 I C -0.155 175.736 176.117 -0.376 0.000 1.028 104 I CA -0.335 60.712 61.300 -0.423 0.000 1.345 104 I CB 0.695 38.492 38.000 -0.337 0.000 1.407 104 I HN 0.514 nan 8.210 nan 0.000 0.501 105 I N 2.064 122.567 120.570 -0.113 0.000 3.279 105 I HA 0.766 4.932 4.170 -0.007 0.000 0.315 105 I C 0.133 176.296 176.117 0.076 0.000 1.187 105 I CA -1.124 60.198 61.300 0.036 0.000 0.953 105 I CB 1.671 39.802 38.000 0.218 0.000 1.279 105 I HN 0.469 nan 8.210 nan 0.000 0.465 106 G N 0.587 109.455 108.800 0.114 0.000 2.406 106 G HA2 0.445 4.401 3.960 -0.007 0.000 0.251 106 G HA3 0.445 4.401 3.960 -0.007 0.000 0.251 106 G C 0.779 175.778 174.900 0.165 0.000 1.271 106 G CA -0.083 45.095 45.100 0.130 0.000 0.859 106 G HN 1.053 nan 8.290 nan 0.000 0.540 107 A N 1.685 124.629 122.820 0.207 0.000 2.070 107 A HA -0.076 4.240 4.320 -0.007 0.000 0.220 107 A C 1.912 179.639 177.584 0.237 0.000 1.159 107 A CA 1.918 54.133 52.037 0.297 0.000 0.656 107 A CB -0.090 19.183 19.000 0.455 0.000 0.800 107 A HN 0.693 nan 8.150 nan 0.000 0.453 108 D N -1.332 119.177 120.400 0.182 0.000 2.350 108 D HA -0.043 4.593 4.640 -0.007 0.000 0.213 108 D C 1.607 177.948 176.300 0.068 0.000 1.031 108 D CA 0.447 54.505 54.000 0.097 0.000 0.861 108 D CB -0.504 40.406 40.800 0.183 0.000 0.926 108 D HN 0.470 nan 8.370 nan 0.000 0.520 109 M N 0.978 120.652 119.600 0.124 0.000 2.089 109 M HA -0.176 4.300 4.480 -0.007 0.000 0.257 109 M C 1.818 178.176 176.300 0.097 0.000 1.071 109 M CA 1.877 57.258 55.300 0.134 0.000 1.096 109 M CB -0.105 32.588 32.600 0.154 0.000 1.330 109 M HN 0.205 nan 8.290 nan 0.000 0.403 110 I N -3.897 116.698 120.570 0.041 0.000 3.976 110 I HA 0.149 4.315 4.170 -0.007 0.000 0.337 110 I C 1.528 177.662 176.117 0.028 0.000 1.359 110 I CA -0.008 61.298 61.300 0.009 0.000 1.098 110 I CB -0.515 37.387 38.000 -0.164 0.000 1.027 110 I HN 0.296 nan 8.210 nan 0.000 0.394 111 E N 1.792 121.904 120.200 -0.147 0.000 2.160 111 E HA -0.219 4.126 4.350 -0.007 0.000 0.195 111 E C 1.097 177.484 176.600 -0.356 0.000 0.991 111 E CA 1.736 57.939 56.400 -0.328 0.000 0.810 111 E CB -0.093 29.199 29.700 -0.679 0.000 0.742 111 E HN 0.804 nan 8.360 nan 0.000 0.466 112 Y N -0.327 120.065 120.300 0.153 0.000 2.457 112 Y HA 0.253 4.799 4.550 -0.007 0.000 0.263 112 Y C 0.412 176.385 175.900 0.121 0.000 1.164 112 Y CA -0.667 57.505 58.100 0.119 0.000 1.274 112 Y CB 0.408 38.927 38.460 0.097 0.000 1.097 112 Y HN -0.106 nan 8.280 nan 0.000 0.523 113 L N 3.524 124.889 121.223 0.238 0.000 2.395 113 L HA 0.290 4.626 4.340 -0.007 0.000 0.269 113 L C -1.813 175.185 176.870 0.214 0.000 1.133 113 L CA -1.988 52.991 54.840 0.232 0.000 0.812 113 L CB 0.516 42.744 42.059 0.282 0.000 1.125 113 L HN -0.021 nan 8.230 nan 0.000 0.452 114 P HA 0.171 nan 4.420 nan 0.000 0.281 114 P C -1.130 176.240 177.300 0.117 0.000 1.281 114 P CA -0.862 62.279 63.100 0.068 0.000 0.811 114 P CB 0.783 32.470 31.700 -0.022 0.000 1.154 115 K N 0.384 120.812 120.400 0.047 0.000 2.504 115 K HA 0.013 4.329 4.320 -0.007 0.000 0.278 115 K C -1.290 175.360 176.600 0.083 0.000 1.025 115 K CA 0.639 56.962 56.287 0.059 0.000 1.093 115 K CB -0.382 32.089 32.500 -0.049 0.000 0.873 115 K HN 0.430 nan 8.250 nan 0.000 0.483 116 W N 7.105 128.374 121.300 -0.051 0.000 3.036 116 W HA 0.201 4.857 4.660 -0.007 0.000 0.337 116 W C -0.804 175.705 176.519 -0.018 0.000 1.055 116 W CA -1.199 56.083 57.345 -0.106 0.000 1.248 116 W CB 0.245 29.689 29.460 -0.027 0.000 1.335 116 W HN 0.644 nan 8.180 nan 0.000 0.446 117 Y N 3.237 123.724 120.300 0.313 0.000 2.352 117 Y HA -0.107 4.439 4.550 -0.007 0.000 0.292 117 Y C 2.180 177.991 175.900 -0.147 0.000 1.136 117 Y CA 1.315 59.455 58.100 0.067 0.000 1.227 117 Y CB -0.387 38.116 38.460 0.072 0.000 0.991 117 Y HN 0.300 nan 8.280 nan 0.000 0.545 118 K N -0.470 119.767 120.400 -0.271 0.000 2.148 118 K HA -0.133 4.182 4.320 -0.007 0.000 0.204 118 K C 1.935 178.191 176.600 -0.574 0.000 1.050 118 K CA 0.878 56.840 56.287 -0.541 0.000 0.942 118 K CB -0.287 31.693 32.500 -0.866 0.000 0.724 118 K HN 0.179 nan 8.250 nan 0.000 0.446 119 L N 1.077 121.926 121.223 -0.622 0.000 2.095 119 L HA -0.080 4.256 4.340 -0.007 0.000 0.204 119 L C 1.236 177.937 176.870 -0.282 0.000 1.080 119 L CA 1.858 56.425 54.840 -0.455 0.000 0.759 119 L CB -0.324 41.517 42.059 -0.364 0.000 0.914 119 L HN 0.052 nan 8.230 nan 0.000 0.439 120 D N -0.065 120.283 120.400 -0.086 0.000 2.123 120 D HA -0.264 4.372 4.640 -0.007 0.000 0.196 120 D C 2.015 178.284 176.300 -0.052 0.000 0.992 120 D CA 1.588 55.594 54.000 0.009 0.000 0.833 120 D CB -0.021 40.883 40.800 0.174 0.000 0.954 120 D HN 0.595 nan 8.370 nan 0.000 0.455 121 E N -0.128 120.033 120.200 -0.064 0.000 2.077 121 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 121 E C 2.057 178.655 176.600 -0.003 0.000 0.989 121 E CA 0.527 56.901 56.400 -0.042 0.000 0.800 121 E CB -0.066 29.578 29.700 -0.094 0.000 0.746 121 E HN 0.086 nan 8.360 nan 0.000 0.452 122 L N 0.751 121.928 121.223 -0.078 0.000 2.093 122 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 122 L C 2.038 178.835 176.870 -0.120 0.000 1.085 122 L CA 1.426 56.250 54.840 -0.027 0.000 0.755 122 L CB -0.275 41.712 42.059 -0.120 0.000 0.904 122 L HN 0.228 nan 8.230 nan 0.000 0.435 123 L N -0.490 120.549 121.223 -0.306 0.000 2.217 123 L HA -0.122 4.213 4.340 -0.007 0.000 0.211 123 L C 1.893 178.708 176.870 -0.092 0.000 1.107 123 L CA 0.686 55.315 54.840 -0.352 0.000 0.783 123 L CB -0.637 41.189 42.059 -0.388 0.000 0.919 123 L HN 0.363 nan 8.230 nan 0.000 0.442 124 N N -0.244 118.426 118.700 -0.049 0.000 2.446 124 N HA -0.051 4.685 4.740 -0.007 0.000 0.179 124 N C 1.845 177.352 175.510 -0.006 0.000 1.054 124 N CA 0.555 53.594 53.050 -0.017 0.000 0.905 124 N CB 0.250 38.732 38.487 -0.009 0.000 0.973 124 N HN 0.311 nan 8.380 nan 0.000 0.448 125 L N 0.382 121.613 121.223 0.014 0.000 2.093 125 L HA 0.164 4.499 4.340 -0.007 0.000 0.208 125 L C 0.672 177.522 176.870 -0.032 0.000 1.085 125 L CA 0.994 55.829 54.840 -0.009 0.000 0.755 125 L CB 0.255 42.307 42.059 -0.012 0.000 0.904 125 L HN 0.066 nan 8.230 nan 0.000 0.435 126 I N -1.285 119.302 120.570 0.028 0.000 2.918 126 I HA 0.132 4.298 4.170 -0.007 0.000 0.301 126 I C -0.930 175.241 176.117 0.091 0.000 1.312 126 I CA -0.821 60.476 61.300 -0.005 0.000 1.007 126 I CB 2.100 40.088 38.000 -0.020 0.000 1.281 126 I HN -0.107 nan 8.210 nan 0.000 0.440 127 Q N 4.611 124.342 119.800 -0.114 0.000 2.281 127 Q HA 0.301 4.637 4.340 -0.007 0.000 0.267 127 Q C -1.834 174.266 176.000 0.168 0.000 1.053 127 Q CA 0.397 56.166 55.803 -0.056 0.000 0.905 127 Q CB 0.314 28.810 28.738 -0.404 0.000 1.195 127 Q HN 0.398 nan 8.270 nan 0.000 0.398 128 F N 4.142 124.093 119.950 0.000 0.000 2.384 128 F HA 0.420 4.944 4.527 -0.006 0.000 0.338 128 F C 0.236 176.040 175.800 0.006 0.000 1.103 128 F CA -0.727 57.305 58.000 0.053 0.000 1.157 128 F CB 0.760 39.768 39.000 0.012 0.000 1.167 128 F HN 0.465 nan 8.300 nan 0.000 0.529 129 I N 2.069 122.688 120.570 0.081 0.000 2.406 129 I HA 0.421 4.587 4.170 -0.007 0.000 0.290 129 I C 0.249 176.326 176.117 -0.068 0.000 0.999 129 I CA -0.638 60.642 61.300 -0.035 0.000 1.124 129 I CB 1.702 39.664 38.000 -0.062 0.000 1.289 129 I HN 0.639 nan 8.210 nan 0.000 0.441 130 G N 5.914 114.610 108.800 -0.174 0.000 2.347 130 G HA2 0.524 4.480 3.960 -0.007 0.000 0.314 130 G HA3 0.524 4.480 3.960 -0.007 0.000 0.314 130 G C -0.580 174.394 174.900 0.122 0.000 1.126 130 G CA -0.301 44.781 45.100 -0.031 0.000 0.929 130 G HN 0.331 nan 8.290 nan 0.000 0.441 131 V N 3.085 123.060 119.914 0.103 0.000 2.546 131 V HA 0.573 4.689 4.120 -0.007 0.000 0.284 131 V C 0.378 176.571 176.094 0.165 0.000 1.050 131 V CA -0.095 62.266 62.300 0.101 0.000 0.981 131 V CB 1.044 32.884 31.823 0.029 0.000 0.990 131 V HN 0.975 nan 8.190 nan 0.000 0.474 132 K N 4.129 124.625 120.400 0.161 0.000 2.548 132 K HA 0.632 4.948 4.320 -0.007 0.000 0.282 132 K C -1.059 175.617 176.600 0.128 0.000 1.006 132 K CA -1.208 55.182 56.287 0.172 0.000 0.892 132 K CB 1.874 34.499 32.500 0.208 0.000 1.499 132 K HN 0.362 nan 8.250 nan 0.000 0.433 133 R N 0.481 121.060 120.500 0.131 0.000 2.582 133 R HA 0.244 4.580 4.340 -0.007 0.000 0.271 133 R C -2.350 174.003 176.300 0.088 0.000 1.078 133 R CA -1.727 54.426 56.100 0.088 0.000 1.127 133 R CB -0.006 30.322 30.300 0.047 0.000 1.038 133 R HN 0.407 nan 8.270 nan 0.000 0.500 134 P HA -0.050 nan 4.420 nan 0.000 0.264 134 P C 0.324 177.652 177.300 0.047 0.000 1.183 134 P CA 1.161 64.284 63.100 0.039 0.000 0.763 134 P CB 0.558 32.276 31.700 0.030 0.000 0.807 135 G N 3.461 112.262 108.800 0.003 0.000 2.593 135 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.237 135 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.237 135 G C -0.508 174.414 174.900 0.037 0.000 1.312 135 G CA -0.280 44.814 45.100 -0.010 0.000 0.896 135 G HN 0.644 nan 8.290 nan 0.000 0.574 136 F N 0.110 120.016 119.950 -0.073 0.000 2.027 136 F HA -0.088 4.434 4.527 -0.007 0.000 0.363 136 F C 0.473 176.200 175.800 -0.121 0.000 1.128 136 F CA 1.007 59.003 58.000 -0.007 0.000 1.197 136 F CB -0.978 38.026 39.000 0.006 0.000 1.872 136 F HN 0.957 nan 8.300 nan 0.000 0.735 137 H N 4.195 122.846 119.070 -0.698 0.000 2.505 137 H HA 0.715 5.267 4.556 -0.007 0.000 0.355 137 H C -0.472 174.394 175.328 -0.769 0.000 1.179 137 H CA -0.398 55.285 56.048 -0.608 0.000 1.343 137 H CB 1.251 30.783 29.762 -0.384 0.000 1.501 137 H HN 0.431 nan 8.280 nan 0.000 0.569 138 V N 3.152 122.818 119.914 -0.414 0.000 2.380 138 V HA 0.125 4.241 4.120 -0.007 0.000 0.286 138 V C -0.360 175.633 176.094 -0.169 0.000 1.015 138 V CA -0.800 61.318 62.300 -0.303 0.000 0.834 138 V CB 0.958 32.627 31.823 -0.257 0.000 1.009 138 V HN 0.719 nan 8.190 nan 0.000 0.428 139 E N 2.145 122.277 120.200 -0.113 0.000 2.390 139 E HA 0.342 4.688 4.350 -0.007 0.000 0.261 139 E C 0.514 177.117 176.600 0.004 0.000 1.076 139 E CA -0.014 56.355 56.400 -0.051 0.000 0.905 139 E CB 1.551 31.226 29.700 -0.042 0.000 0.984 139 E HN 0.584 nan 8.360 nan 0.000 0.427 140 T N 0.935 115.518 114.554 0.048 0.000 4.970 140 T HA 0.060 4.406 4.350 -0.007 0.000 0.326 140 T C -2.536 172.209 174.700 0.075 0.000 0.879 140 T CA -0.449 61.738 62.100 0.145 0.000 0.672 140 T CB -0.063 68.980 68.868 0.292 0.000 0.805 140 T HN 0.219 nan 8.240 nan 0.000 0.397 141 P HA -0.158 nan 4.420 nan 0.000 0.020 141 P C -0.830 176.108 177.300 -0.603 0.000 0.571 141 P CA 1.246 64.158 63.100 -0.313 0.000 1.026 141 P CB -1.297 30.175 31.700 -0.380 0.000 1.881 142 Y N -2.315 118.012 120.300 0.046 0.000 2.624 142 Y HA 0.276 4.822 4.550 -0.006 0.000 0.334 142 Y C -1.489 174.424 175.900 0.020 0.000 1.155 142 Y CA -2.387 55.722 58.100 0.016 0.000 1.046 142 Y CB 0.512 38.965 38.460 -0.013 0.000 1.316 142 Y HN -0.189 nan 8.280 nan 0.000 0.457 143 P HA -0.128 nan 4.420 nan 0.000 0.203 143 P C -0.788 176.531 177.300 0.031 0.000 0.967 143 P CA 0.989 64.139 63.100 0.083 0.000 0.946 143 P CB 0.075 31.804 31.700 0.048 0.000 0.690 144 L N -2.477 118.721 121.223 -0.042 0.000 1.712 144 L HA -0.185 4.151 4.340 -0.007 0.000 0.402 144 L C -0.305 176.338 176.870 -0.378 0.000 1.004 144 L CA 0.058 54.745 54.840 -0.254 0.000 1.208 144 L CB -1.186 40.554 42.059 -0.531 0.000 0.528 144 L HN 0.118 nan 8.230 nan 0.000 0.369 145 L N 3.728 124.775 121.223 -0.293 0.000 2.322 145 L HA 0.605 4.941 4.340 -0.007 0.000 0.279 145 L C -0.150 176.508 176.870 -0.353 0.000 1.036 145 L CA -0.412 54.328 54.840 -0.166 0.000 0.807 145 L CB 1.429 43.487 42.059 -0.001 0.000 1.226 145 L HN 0.254 nan 8.230 nan 0.000 0.433 146 F N 1.022 120.992 119.950 0.033 0.000 2.470 146 F HA 0.693 5.216 4.527 -0.007 0.000 0.329 146 F C 0.327 176.121 175.800 -0.009 0.000 1.072 146 F CA -0.620 57.390 58.000 0.018 0.000 0.989 146 F CB 1.912 40.919 39.000 0.012 0.000 1.193 146 F HN 0.416 nan 8.300 nan 0.000 0.481 147 A N 1.843 124.772 122.820 0.182 0.000 2.385 147 A HA 0.445 4.761 4.320 -0.007 0.000 0.290 147 A C -1.381 176.261 177.584 0.098 0.000 1.094 147 A CA -0.846 51.242 52.037 0.084 0.000 0.729 147 A CB 0.566 19.568 19.000 0.004 0.000 1.194 147 A HN 0.686 nan 8.150 nan 0.000 0.442 148 D N 1.897 122.346 120.400 0.081 0.000 2.312 148 D HA 0.398 5.034 4.640 -0.007 0.000 0.252 148 D C -0.544 175.794 176.300 0.065 0.000 1.150 148 D CA 0.323 54.366 54.000 0.071 0.000 0.870 148 D CB 1.986 42.817 40.800 0.052 0.000 1.153 148 D HN 0.183 nan 8.370 nan 0.000 0.457 149 V N 4.066 124.018 119.914 0.063 0.000 2.531 149 V HA 0.246 4.362 4.120 -0.007 0.000 0.301 149 V C -2.254 173.876 176.094 0.061 0.000 1.034 149 V CA -1.832 60.503 62.300 0.059 0.000 0.865 149 V CB 2.120 33.974 31.823 0.051 0.000 0.995 149 V HN 0.346 nan 8.190 nan 0.000 0.424 150 P HA 0.049 nan 4.420 nan 0.000 0.265 150 P C -0.223 177.118 177.300 0.069 0.000 1.187 150 P CA 0.083 63.205 63.100 0.038 0.000 0.766 150 P CB 0.518 32.222 31.700 0.006 0.000 0.820 151 E N 3.283 123.519 120.200 0.060 0.000 2.324 151 E HA 0.123 4.469 4.350 -0.007 0.000 0.271 151 E C -1.257 175.441 176.600 0.164 0.000 1.028 151 E CA -0.129 56.326 56.400 0.092 0.000 0.890 151 E CB 0.038 29.769 29.700 0.051 0.000 1.004 151 E HN 0.401 nan 8.360 nan 0.000 0.431 152 F N 4.847 124.798 119.950 0.002 0.000 2.646 152 F HA 0.158 4.681 4.527 -0.007 0.000 0.364 152 F C -0.041 175.742 175.800 -0.030 0.000 1.137 152 F CA -0.860 57.137 58.000 -0.005 0.000 1.085 152 F CB 1.069 40.080 39.000 0.019 0.000 1.331 152 F HN 0.532 nan 8.300 nan 0.000 0.472 153 E N 5.644 125.975 120.200 0.217 0.000 2.614 153 E HA 0.121 4.467 4.350 -0.007 0.000 0.321 153 E C -1.365 175.130 176.600 -0.175 0.000 1.354 153 E CA -0.070 56.332 56.400 0.003 0.000 1.469 153 E CB 0.346 30.064 29.700 0.030 0.000 1.197 153 E HN 0.365 nan 8.360 nan 0.000 0.497 154 V N 1.988 121.651 119.914 -0.420 0.000 2.789 154 V HA 0.640 4.756 4.120 -0.007 0.000 0.311 154 V C -0.876 174.786 176.094 -0.721 0.000 1.073 154 V CA -0.160 61.747 62.300 -0.655 0.000 0.921 154 V CB 2.233 33.410 31.823 -1.077 0.000 1.009 154 V HN 0.474 nan 8.190 nan 0.000 0.426 155 S N 3.271 118.599 115.700 -0.621 0.000 2.638 155 S HA 0.472 4.938 4.470 -0.007 0.000 0.274 155 S C 0.537 175.002 174.600 -0.225 0.000 1.157 155 S CA 0.040 58.021 58.200 -0.365 0.000 0.826 155 S CB 1.622 64.733 63.200 -0.148 0.000 1.139 155 S HN 0.727 nan 8.310 nan 0.000 0.474 156 S N 0.741 116.473 115.700 0.053 0.000 2.423 156 S HA -0.045 4.421 4.470 -0.007 0.000 0.231 156 S C 1.674 176.250 174.600 -0.041 0.000 1.014 156 S CA 1.708 59.958 58.200 0.083 0.000 0.965 156 S CB -0.656 62.623 63.200 0.131 0.000 0.785 156 S HN 0.819 nan 8.310 nan 0.000 0.495 157 T N 2.951 117.478 114.554 -0.045 0.000 2.701 157 T HA -0.082 4.264 4.350 -0.007 0.000 0.263 157 T C 1.886 176.543 174.700 -0.071 0.000 1.040 157 T CA 1.537 63.607 62.100 -0.049 0.000 1.147 157 T CB -0.369 68.479 68.868 -0.033 0.000 0.865 157 T HN 0.528 nan 8.240 nan 0.000 0.426 158 M N 0.994 120.533 119.600 -0.101 0.000 2.080 158 M HA -0.110 4.366 4.480 -0.007 0.000 0.260 158 M C 1.891 178.113 176.300 -0.130 0.000 1.068 158 M CA 1.845 57.076 55.300 -0.115 0.000 1.109 158 M CB -0.444 32.064 32.600 -0.153 0.000 1.342 158 M HN 0.070 nan 8.290 nan 0.000 0.405 159 I N 1.040 121.519 120.570 -0.152 0.000 2.127 159 I HA -0.270 3.896 4.170 -0.007 0.000 0.241 159 I C 2.622 178.693 176.117 -0.076 0.000 1.075 159 I CA 1.717 62.926 61.300 -0.151 0.000 1.334 159 I CB -1.588 36.369 38.000 -0.072 0.000 1.040 159 I HN 0.466 nan 8.210 nan 0.000 0.405 160 R N 0.724 121.164 120.500 -0.101 0.000 2.083 160 R HA -0.186 4.149 4.340 -0.007 0.000 0.237 160 R C 2.110 178.444 176.300 0.058 0.000 1.137 160 R CA 1.484 57.535 56.100 -0.082 0.000 0.951 160 R CB -0.359 29.840 30.300 -0.170 0.000 0.851 160 R HN 0.546 nan 8.270 nan 0.000 0.434 161 E N 0.282 120.483 120.200 0.001 0.000 2.153 161 E HA -0.169 4.177 4.350 -0.007 0.000 0.194 161 E C 2.115 178.714 176.600 -0.002 0.000 0.988 161 E CA 0.818 57.225 56.400 0.011 0.000 0.811 161 E CB -0.084 29.608 29.700 -0.013 0.000 0.746 161 E HN 0.327 nan 8.360 nan 0.000 0.466 162 R N -0.022 120.437 120.500 -0.068 0.000 2.075 162 R HA -0.074 4.262 4.340 -0.007 0.000 0.232 162 R C 2.153 178.385 176.300 -0.113 0.000 1.126 162 R CA 1.008 57.026 56.100 -0.137 0.000 0.963 162 R CB -0.253 29.891 30.300 -0.260 0.000 0.858 162 R HN 0.137 nan 8.270 nan 0.000 0.435 163 F N 1.415 121.369 119.950 0.006 0.000 2.171 163 F HA -0.157 4.368 4.527 -0.003 0.000 0.300 163 F C 2.509 178.342 175.800 0.055 0.000 1.090 163 F CA 1.338 59.368 58.000 0.049 0.000 1.293 163 F CB -0.289 38.779 39.000 0.114 0.000 1.013 163 F HN -0.063 nan 8.300 nan 0.000 0.486 164 K N -0.067 120.473 120.400 0.233 0.000 2.057 164 K HA -0.116 4.200 4.320 -0.007 0.000 0.206 164 K C 1.851 178.507 176.600 0.092 0.000 1.050 164 K CA 1.704 58.081 56.287 0.150 0.000 0.935 164 K CB -0.184 32.388 32.500 0.120 0.000 0.715 164 K HN 0.106 nan 8.250 nan 0.000 0.439 165 S N 0.769 116.505 115.700 0.060 0.000 2.603 165 S HA 0.077 4.543 4.470 -0.007 0.000 0.220 165 S C -0.142 174.473 174.600 0.025 0.000 0.967 165 S CA 0.195 58.413 58.200 0.031 0.000 0.920 165 S CB 0.184 63.389 63.200 0.009 0.000 0.773 165 S HN 0.252 nan 8.310 nan 0.000 0.529 166 K N 0.431 120.855 120.400 0.040 0.000 3.230 166 K HA -0.129 4.186 4.320 -0.007 0.000 0.285 166 K C -0.532 176.061 176.600 -0.012 0.000 1.196 166 K CA 0.714 57.021 56.287 0.033 0.000 0.838 166 K CB -1.922 30.600 32.500 0.038 0.000 1.262 166 K HN 0.475 nan 8.250 nan 0.000 0.492 167 K N 0.805 121.174 120.400 -0.051 0.000 2.126 167 K HA 0.315 4.631 4.320 -0.007 0.000 0.257 167 K C -2.249 174.276 176.600 -0.125 0.000 1.007 167 K CA -1.799 54.444 56.287 -0.073 0.000 0.928 167 K CB 0.474 32.928 32.500 -0.077 0.000 1.013 167 K HN -0.182 nan 8.250 nan 0.000 0.473 168 P HA -0.020 nan 4.420 nan 0.000 0.269 168 P C 0.012 177.210 177.300 -0.170 0.000 1.209 168 P CA 0.036 63.073 63.100 -0.106 0.000 0.776 168 P CB 0.570 32.245 31.700 -0.041 0.000 0.876 169 T N -3.126 111.306 114.554 -0.204 0.000 3.091 169 T HA 0.187 4.533 4.350 -0.007 0.000 0.277 169 T C -0.088 174.531 174.700 -0.135 0.000 0.996 169 T CA -0.465 61.497 62.100 -0.230 0.000 0.897 169 T CB -0.768 67.849 68.868 -0.419 0.000 1.109 169 T HN 0.166 nan 8.240 nan 0.000 0.534 170 D N 1.844 122.151 120.400 -0.155 0.000 2.488 170 D HA 0.247 4.883 4.640 -0.007 0.000 0.238 170 D C -0.049 176.124 176.300 -0.211 0.000 1.138 170 D CA 0.393 54.181 54.000 -0.353 0.000 0.873 170 D CB -0.135 40.334 40.800 -0.551 0.000 1.183 170 D HN 0.412 nan 8.370 nan 0.000 0.458 171 Y N -1.267 119.072 120.300 0.065 0.000 4.929 171 Y HA -0.326 4.221 4.550 -0.005 0.000 0.253 171 Y C 1.098 177.110 175.900 0.187 0.000 0.946 171 Y CA 0.093 58.259 58.100 0.109 0.000 1.905 171 Y CB -1.523 36.987 38.460 0.084 0.000 1.400 171 Y HN 0.402 nan 8.280 nan 0.000 0.531 172 L N -0.231 121.100 121.223 0.179 0.000 2.500 172 L HA 0.315 4.651 4.340 -0.007 0.000 0.219 172 L C 0.861 177.769 176.870 0.063 0.000 1.057 172 L CA 0.525 55.414 54.840 0.083 0.000 0.854 172 L CB 0.525 42.553 42.059 -0.052 0.000 1.078 172 L HN 0.273 nan 8.230 nan 0.000 0.480 173 I N -4.030 116.590 120.570 0.085 0.000 2.865 173 I HA 0.561 4.727 4.170 -0.007 0.000 0.302 173 I C -2.781 173.409 176.117 0.122 0.000 1.140 173 I CA -2.520 58.864 61.300 0.139 0.000 1.021 173 I CB 1.820 39.923 38.000 0.172 0.000 1.233 173 I HN -0.282 nan 8.210 nan 0.000 0.427 174 P HA 0.136 nan 4.420 nan 0.000 0.268 174 P C -0.422 176.926 177.300 0.080 0.000 1.205 174 P CA 0.189 63.348 63.100 0.098 0.000 0.771 174 P CB 0.666 32.420 31.700 0.091 0.000 0.858 175 D N 1.509 121.939 120.400 0.050 0.000 2.116 175 D HA -0.202 4.434 4.640 -0.007 0.000 0.193 175 D C 1.571 177.907 176.300 0.061 0.000 0.998 175 D CA 1.561 55.585 54.000 0.041 0.000 0.836 175 D CB -0.037 40.774 40.800 0.018 0.000 0.951 175 D HN 0.389 nan 8.370 nan 0.000 0.449 176 K N -0.186 120.245 120.400 0.052 0.000 2.152 176 K HA -0.114 4.202 4.320 -0.007 0.000 0.206 176 K C 2.008 178.656 176.600 0.080 0.000 1.048 176 K CA 0.668 56.986 56.287 0.053 0.000 0.933 176 K CB -0.026 32.489 32.500 0.024 0.000 0.721 176 K HN 0.085 nan 8.250 nan 0.000 0.447 177 V N 1.764 121.730 119.914 0.086 0.000 2.307 177 V HA -0.244 3.871 4.120 -0.007 0.000 0.245 177 V C 2.367 178.569 176.094 0.179 0.000 1.045 177 V CA 1.655 64.025 62.300 0.117 0.000 1.024 177 V CB -0.417 31.483 31.823 0.128 0.000 0.651 177 V HN 0.339 nan 8.190 nan 0.000 0.449 178 K N 0.883 121.404 120.400 0.201 0.000 2.063 178 K HA -0.311 4.005 4.320 -0.007 0.000 0.208 178 K C 2.225 178.916 176.600 0.152 0.000 1.048 178 K CA 2.280 58.724 56.287 0.262 0.000 0.928 178 K CB -0.179 32.464 32.500 0.237 0.000 0.713 178 K HN 0.372 nan 8.250 nan 0.000 0.442 179 K N -0.003 120.466 120.400 0.115 0.000 2.063 179 K HA -0.236 4.080 4.320 -0.007 0.000 0.208 179 K C 2.082 178.718 176.600 0.059 0.000 1.048 179 K CA 1.737 58.069 56.287 0.074 0.000 0.928 179 K CB -0.577 31.963 32.500 0.066 0.000 0.713 179 K HN 0.302 nan 8.250 nan 0.000 0.442 180 Y N 0.202 120.477 120.300 -0.041 0.000 2.200 180 Y HA -0.158 4.391 4.550 -0.002 0.000 0.290 180 Y C 1.819 177.624 175.900 -0.159 0.000 1.137 180 Y CA 1.524 59.571 58.100 -0.088 0.000 1.163 180 Y CB -0.082 38.325 38.460 -0.087 0.000 0.988 180 Y HN -0.089 nan 8.280 nan 0.000 0.518 181 V N 1.436 121.338 119.914 -0.019 0.000 2.295 181 V HA -0.330 3.786 4.120 -0.007 0.000 0.246 181 V C 2.222 178.135 176.094 -0.302 0.000 1.049 181 V CA 2.424 64.571 62.300 -0.254 0.000 1.024 181 V CB -0.798 30.726 31.823 -0.498 0.000 0.648 181 V HN 0.635 nan 8.190 nan 0.000 0.447 182 E N -0.036 120.061 120.200 -0.171 0.000 2.208 182 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 182 E C 1.859 178.375 176.600 -0.139 0.000 0.988 182 E CA 1.234 57.567 56.400 -0.112 0.000 0.828 182 E CB -0.311 29.385 29.700 -0.007 0.000 0.763 182 E HN 0.674 nan 8.360 nan 0.000 0.478 183 E N 0.853 120.944 120.200 -0.181 0.000 2.152 183 E HA -0.073 4.273 4.350 -0.007 0.000 0.192 183 E C 0.867 177.312 176.600 -0.258 0.000 0.983 183 E CA 1.003 57.288 56.400 -0.191 0.000 0.818 183 E CB -0.065 29.519 29.700 -0.195 0.000 0.758 183 E HN 0.352 nan 8.360 nan 0.000 0.467 184 N N -0.392 118.070 118.700 -0.398 0.000 2.230 184 N HA 0.107 4.843 4.740 -0.007 0.000 0.202 184 N C 0.309 175.622 175.510 -0.327 0.000 1.119 184 N CA 0.454 53.252 53.050 -0.420 0.000 0.851 184 N CB 1.317 39.358 38.487 -0.743 0.000 0.990 184 N HN 0.117 nan 8.380 nan 0.000 0.497 185 G N 1.121 109.766 108.800 -0.259 0.000 2.395 185 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.300 185 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.300 185 G C -0.139 174.618 174.900 -0.238 0.000 0.998 185 G CA 0.267 45.251 45.100 -0.193 0.000 1.046 185 G HN 0.264 nan 8.290 nan 0.000 0.513 186 L N -1.476 119.525 121.223 -0.369 0.000 2.439 186 L HA 0.496 4.832 4.340 -0.007 0.000 0.259 186 L C 1.543 178.195 176.870 -0.364 0.000 1.129 186 L CA -1.183 53.346 54.840 -0.518 0.000 0.803 186 L CB 0.427 41.958 42.059 -0.881 0.000 1.161 186 L HN 0.323 nan 8.230 nan 0.000 0.462 187 Y N -1.058 119.182 120.300 -0.100 0.000 4.469 187 Y HA -0.264 4.284 4.550 -0.003 0.000 0.220 187 Y C 0.895 176.817 175.900 0.038 0.000 1.078 187 Y CA 0.702 58.790 58.100 -0.020 0.000 1.881 187 Y CB -2.275 36.175 38.460 -0.017 0.000 1.608 187 Y HN 0.588 nan 8.280 nan 0.000 0.634 188 E N -0.371 119.894 120.200 0.108 0.000 2.370 188 E HA 0.216 4.562 4.350 -0.007 0.000 0.194 188 E C 1.026 177.673 176.600 0.077 0.000 1.057 188 E CA 0.327 56.789 56.400 0.104 0.000 1.011 188 E CB 0.312 30.048 29.700 0.060 0.000 1.132 188 E HN 0.332 nan 8.360 nan 0.000 0.450 189 S N 0.000 115.753 115.700 0.089 0.000 2.498 189 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 189 S CA 0.000 58.241 58.200 0.068 0.000 1.107 189 S CB 0.000 63.249 63.200 0.081 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517