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 1ku8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.971 174.900 0.119 0.000 0.946 1 G CA 0.000 45.112 45.100 0.019 0.000 0.502 2 K N 0.352 120.841 120.400 0.149 0.000 2.227 2 K HA 0.655 4.973 4.320 -0.004 0.000 0.280 2 K C 0.397 177.081 176.600 0.141 0.000 1.041 2 K CA -0.218 56.191 56.287 0.202 0.000 0.905 2 K CB 1.113 33.793 32.500 0.300 0.000 1.068 2 K HN 0.781 nan 8.250 nan 0.000 0.470 3 A N 3.964 126.856 122.820 0.120 0.000 2.351 3 A HA 0.540 4.858 4.320 -0.004 0.000 0.257 3 A C -0.615 177.062 177.584 0.155 0.000 1.087 3 A CA -0.450 51.626 52.037 0.065 0.000 0.798 3 A CB -0.007 19.035 19.000 0.070 0.000 1.033 3 A HN 0.730 nan 8.150 nan 0.000 0.488 4 F N -0.843 119.083 119.950 -0.039 0.000 2.662 4 F HA 0.766 5.291 4.527 -0.003 0.000 0.312 4 F C -1.259 174.554 175.800 0.021 0.000 1.113 4 F CA -1.200 56.754 58.000 -0.077 0.000 0.951 4 F CB 1.928 40.650 39.000 -0.462 0.000 1.344 4 F HN 0.404 nan 8.300 nan 0.000 0.462 5 D N 1.438 122.005 120.400 0.278 0.000 2.365 5 D HA 0.205 4.842 4.640 -0.004 0.000 0.235 5 D C -0.424 176.112 176.300 0.394 0.000 1.368 5 D CA -0.240 53.919 54.000 0.265 0.000 1.001 5 D CB 1.052 41.958 40.800 0.178 0.000 1.364 5 D HN 0.582 nan 8.370 nan 0.000 0.577 6 D N 2.069 122.797 120.400 0.547 0.000 2.144 6 D HA 0.179 4.817 4.640 -0.004 0.000 0.200 6 D C 1.375 177.825 176.300 0.251 0.000 0.978 6 D CA 1.752 56.056 54.000 0.507 0.000 0.833 6 D CB 0.056 41.256 40.800 0.667 0.000 0.961 6 D HN 0.752 nan 8.370 nan 0.000 0.470 7 G N -0.229 108.559 108.800 -0.020 0.000 2.526 7 G HA2 0.197 4.155 3.960 -0.004 0.000 0.250 7 G HA3 0.197 4.155 3.960 -0.004 0.000 0.250 7 G C -0.880 173.275 174.900 -1.243 0.000 1.289 7 G CA -0.280 44.452 45.100 -0.613 0.000 0.947 7 G HN 0.508 nan 8.290 nan 0.000 0.517 8 A N -0.755 121.189 122.820 -1.460 0.000 2.324 8 A HA 0.996 5.314 4.320 -0.004 0.000 0.330 8 A C -0.552 176.172 177.584 -1.433 0.000 1.165 8 A CA -0.212 51.111 52.037 -1.190 0.000 0.813 8 A CB 0.908 19.467 19.000 -0.735 0.000 1.197 8 A HN 1.366 nan 8.150 nan 0.000 0.484 9 F N -0.699 119.004 119.950 -0.413 0.000 3.012 9 F HA 0.469 4.996 4.527 -0.001 0.000 0.346 9 F C 1.502 177.233 175.800 -0.115 0.000 1.239 9 F CA -0.222 57.596 58.000 -0.305 0.000 1.028 9 F CB 0.916 39.671 39.000 -0.408 0.000 1.497 9 F HN 0.417 nan 8.300 nan 0.000 0.521 10 T N -0.545 114.119 114.554 0.183 0.000 3.057 10 T HA 0.508 4.856 4.350 -0.004 0.000 0.254 10 T C 0.379 175.218 174.700 0.231 0.000 1.094 10 T CA 0.705 62.902 62.100 0.161 0.000 1.088 10 T CB 0.119 69.086 68.868 0.165 0.000 0.934 10 T HN 0.885 nan 8.240 nan 0.000 0.497 11 G N 0.362 109.309 108.800 0.245 0.000 2.323 11 G HA2 0.504 4.462 3.960 -0.004 0.000 0.291 11 G HA3 0.504 4.462 3.960 -0.004 0.000 0.291 11 G C -2.224 172.794 174.900 0.198 0.000 1.278 11 G CA -1.007 44.270 45.100 0.294 0.000 0.860 11 G HN 0.202 nan 8.290 nan 0.000 0.504 12 I N 0.235 120.901 120.570 0.160 0.000 2.498 12 I HA 0.466 4.634 4.170 -0.004 0.000 0.290 12 I C 0.875 176.942 176.117 -0.083 0.000 1.032 12 I CA -0.756 60.556 61.300 0.020 0.000 1.073 12 I CB 2.602 40.674 38.000 0.120 0.000 1.251 12 I HN 0.612 nan 8.210 nan 0.000 0.426 13 R N 2.463 122.821 120.500 -0.236 0.000 2.191 13 R HA 0.274 4.612 4.340 -0.004 0.000 0.196 13 R C 0.088 176.282 176.300 -0.177 0.000 0.991 13 R CA 0.286 56.268 56.100 -0.198 0.000 1.075 13 R CB 0.877 31.015 30.300 -0.271 0.000 1.040 13 R HN 0.603 nan 8.270 nan 0.000 0.526 14 E N 0.252 120.291 120.200 -0.268 0.000 2.380 14 E HA 0.323 4.670 4.350 -0.004 0.000 0.281 14 E C -1.622 174.722 176.600 -0.426 0.000 0.999 14 E CA -0.484 55.731 56.400 -0.308 0.000 0.800 14 E CB 1.766 31.312 29.700 -0.257 0.000 1.228 14 E HN -0.053 nan 8.360 nan 0.000 0.436 15 I N 3.051 123.332 120.570 -0.482 0.000 2.436 15 I HA 0.381 4.549 4.170 -0.004 0.000 0.289 15 I C -0.729 175.067 176.117 -0.535 0.000 1.010 15 I CA -0.867 60.058 61.300 -0.624 0.000 1.098 15 I CB 1.810 39.343 38.000 -0.779 0.000 1.266 15 I HN 0.325 nan 8.210 nan 0.000 0.434 16 N N 7.680 126.048 118.700 -0.554 0.000 2.524 16 N HA 0.529 5.267 4.740 -0.004 0.000 0.261 16 N C -1.237 174.023 175.510 -0.417 0.000 0.998 16 N CA -0.451 52.354 53.050 -0.409 0.000 0.915 16 N CB 2.253 40.537 38.487 -0.338 0.000 1.187 16 N HN 0.373 nan 8.380 nan 0.000 0.507 17 L N -0.335 120.706 121.223 -0.303 0.000 2.309 17 L HA 0.837 5.174 4.340 -0.004 0.000 0.261 17 L C 0.125 176.941 176.870 -0.091 0.000 1.021 17 L CA -0.890 53.850 54.840 -0.167 0.000 0.823 17 L CB 1.651 43.706 42.059 -0.008 0.000 1.366 17 L HN 0.321 nan 8.230 nan 0.000 0.423 18 S N -0.294 115.376 115.700 -0.050 0.000 2.568 18 S HA 0.905 5.373 4.470 -0.004 0.000 0.293 18 S C -1.032 173.644 174.600 0.126 0.000 1.089 18 S CA -0.505 57.685 58.200 -0.018 0.000 0.945 18 S CB 1.447 64.597 63.200 -0.083 0.000 1.077 18 S HN 1.101 nan 8.310 nan 0.000 0.485 19 Y N -0.487 119.925 120.300 0.186 0.000 2.644 19 Y HA 0.742 5.290 4.550 -0.004 0.000 0.338 19 Y C -1.119 175.058 175.900 0.461 0.000 1.119 19 Y CA -1.223 57.077 58.100 0.334 0.000 1.060 19 Y CB 1.117 39.723 38.460 0.244 0.000 1.294 19 Y HN 0.737 nan 8.280 nan 0.000 0.472 20 N N 1.017 120.036 118.700 0.533 0.000 2.346 20 N HA 0.250 4.988 4.740 -0.004 0.000 0.289 20 N C -0.746 174.937 175.510 0.289 0.000 1.027 20 N CA -0.649 52.550 53.050 0.250 0.000 0.864 20 N CB 2.144 40.716 38.487 0.141 0.000 1.370 20 N HN 0.894 nan 8.380 nan 0.000 0.481 21 K N 1.557 122.092 120.400 0.226 0.000 2.555 21 K HA 0.040 4.357 4.320 -0.004 0.000 0.193 21 K C 0.376 177.029 176.600 0.088 0.000 1.032 21 K CA 0.804 57.208 56.287 0.195 0.000 1.004 21 K CB 0.547 33.153 32.500 0.177 0.000 0.804 21 K HN 0.607 nan 8.250 nan 0.000 0.496 22 E N -0.840 119.397 120.200 0.061 0.000 2.485 22 E HA -0.020 4.328 4.350 -0.004 0.000 0.213 22 E C 1.153 177.735 176.600 -0.029 0.000 0.923 22 E CA 0.582 56.988 56.400 0.010 0.000 1.054 22 E CB 0.920 30.623 29.700 0.005 0.000 1.077 22 E HN 0.307 nan 8.360 nan 0.000 0.509 23 T N -1.588 112.958 114.554 -0.013 0.000 3.479 23 T HA 0.681 5.028 4.350 -0.004 0.000 0.197 23 T C 0.643 175.228 174.700 -0.191 0.000 0.912 23 T CA 0.285 62.289 62.100 -0.160 0.000 1.281 23 T CB 0.500 69.274 68.868 -0.157 0.000 1.588 23 T HN 0.069 nan 8.240 nan 0.000 0.389 24 A N -0.142 122.658 122.820 -0.032 0.000 2.506 24 A HA 0.632 4.950 4.320 -0.004 0.000 0.305 24 A C -1.502 176.311 177.584 0.380 0.000 1.166 24 A CA -0.891 51.187 52.037 0.069 0.000 0.638 24 A CB 0.112 19.001 19.000 -0.185 0.000 1.336 24 A HN 0.450 nan 8.150 nan 0.000 0.493 25 I N 1.323 122.070 120.570 0.295 0.000 2.634 25 I HA 0.376 4.544 4.170 -0.004 0.000 0.284 25 I C 1.209 177.415 176.117 0.147 0.000 1.124 25 I CA 1.161 62.611 61.300 0.250 0.000 1.417 25 I CB 0.399 38.494 38.000 0.158 0.000 1.396 25 I HN 0.893 nan 8.210 nan 0.000 0.571 26 G N 5.305 113.940 108.800 -0.276 0.000 2.930 26 G HA2 0.112 4.070 3.960 -0.004 0.000 0.209 26 G HA3 0.112 4.070 3.960 -0.004 0.000 0.209 26 G C -0.297 174.325 174.900 -0.464 0.000 2.018 26 G CA -0.151 44.405 45.100 -0.906 0.000 0.751 26 G HN 0.510 nan 8.290 nan 0.000 0.770 27 D N 0.186 120.294 120.400 -0.486 0.000 2.423 27 D HA 0.395 5.033 4.640 -0.004 0.000 0.238 27 D C -1.220 175.047 176.300 -0.055 0.000 1.142 27 D CA 0.544 54.412 54.000 -0.220 0.000 0.884 27 D CB 1.453 42.127 40.800 -0.210 0.000 1.199 27 D HN 0.009 nan 8.370 nan 0.000 0.438 28 F N 1.286 121.101 119.950 -0.225 0.000 2.588 28 F HA 0.257 4.782 4.527 -0.004 0.000 0.318 28 F C -1.019 174.612 175.800 -0.281 0.000 1.155 28 F CA -0.518 57.345 58.000 -0.229 0.000 0.967 28 F CB 1.591 40.486 39.000 -0.176 0.000 1.236 28 F HN 0.067 nan 8.300 nan 0.000 0.455 29 Q N 4.779 124.070 119.800 -0.850 0.000 2.435 29 Q HA 0.717 5.055 4.340 -0.004 0.000 0.282 29 Q C -2.286 173.233 176.000 -0.802 0.000 1.020 29 Q CA -0.665 54.733 55.803 -0.675 0.000 0.820 29 Q CB 2.922 31.369 28.738 -0.485 0.000 1.436 29 Q HN 0.583 nan 8.270 nan 0.000 0.395 30 V N 1.706 121.267 119.914 -0.588 0.000 2.808 30 V HA 0.452 4.570 4.120 -0.004 0.000 0.308 30 V C -0.595 175.149 176.094 -0.583 0.000 1.099 30 V CA -0.810 61.077 62.300 -0.687 0.000 0.920 30 V CB 2.207 33.509 31.823 -0.869 0.000 1.014 30 V HN 0.586 nan 8.190 nan 0.000 0.425 31 V N 5.101 124.698 119.914 -0.528 0.000 2.318 31 V HA 0.420 4.538 4.120 -0.004 0.000 0.271 31 V C -0.514 175.323 176.094 -0.428 0.000 1.030 31 V CA -0.410 61.675 62.300 -0.359 0.000 0.844 31 V CB 0.424 32.086 31.823 -0.268 0.000 1.015 31 V HN 0.726 nan 8.190 nan 0.000 0.460 32 Y N 2.190 122.347 120.300 -0.238 0.000 2.418 32 Y HA 0.449 4.997 4.550 -0.002 0.000 0.327 32 Y C 0.523 176.253 175.900 -0.283 0.000 1.309 32 Y CA -0.682 57.244 58.100 -0.290 0.000 1.423 32 Y CB 0.685 38.795 38.460 -0.583 0.000 1.423 32 Y HN 0.600 nan 8.280 nan 0.000 0.532 33 D N 0.340 120.675 120.400 -0.109 0.000 2.192 33 D HA 0.409 5.047 4.640 -0.004 0.000 0.246 33 D C -1.824 174.494 176.300 0.030 0.000 1.042 33 D CA -0.469 53.397 54.000 -0.224 0.000 0.847 33 D CB 1.132 41.557 40.800 -0.625 0.000 1.186 33 D HN 0.338 nan 8.370 nan 0.000 0.461 34 L N 3.890 125.164 121.223 0.084 0.000 2.401 34 L HA 0.451 4.788 4.340 -0.004 0.000 0.263 34 L C -0.643 176.299 176.870 0.119 0.000 1.004 34 L CA -0.267 54.667 54.840 0.157 0.000 0.881 34 L CB 0.135 42.342 42.059 0.248 0.000 1.219 34 L HN 0.690 nan 8.230 nan 0.000 0.441 35 N N 4.036 122.805 118.700 0.114 0.000 2.716 35 N HA -0.214 4.524 4.740 -0.004 0.000 0.250 35 N C 0.968 176.544 175.510 0.111 0.000 1.033 35 N CA 0.927 54.040 53.050 0.106 0.000 0.727 35 N CB -0.959 37.576 38.487 0.079 0.000 0.950 35 N HN 1.186 nan 8.380 nan 0.000 0.541 36 G N -2.632 106.248 108.800 0.135 0.000 2.213 36 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.226 36 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.226 36 G C 0.024 174.977 174.900 0.088 0.000 0.992 36 G CA 0.198 45.382 45.100 0.140 0.000 0.632 36 G HN 0.468 nan 8.290 nan 0.000 0.511 37 S N 1.971 117.708 115.700 0.062 0.000 2.501 37 S HA 0.681 5.149 4.470 -0.004 0.000 0.301 37 S C -2.667 171.940 174.600 0.011 0.000 1.096 37 S CA -1.074 57.148 58.200 0.037 0.000 1.063 37 S CB 2.504 65.733 63.200 0.049 0.000 1.042 37 S HN 0.149 nan 8.310 nan 0.000 0.494 38 P HA 0.177 nan 4.420 nan 0.000 0.271 38 P C -1.378 175.922 177.300 -0.000 0.000 1.216 38 P CA -0.122 62.945 63.100 -0.055 0.000 0.771 38 P CB 0.179 31.831 31.700 -0.080 0.000 0.864 39 Y N 3.751 123.979 120.300 -0.121 0.000 2.388 39 Y HA 0.365 4.914 4.550 -0.002 0.000 0.328 39 Y C -0.830 174.987 175.900 -0.138 0.000 0.963 39 Y CA -0.959 57.073 58.100 -0.112 0.000 1.240 39 Y CB 0.849 39.214 38.460 -0.159 0.000 1.118 39 Y HN 0.022 nan 8.280 nan 0.000 0.484 40 V N 7.201 126.942 119.914 -0.288 0.000 2.387 40 V HA 0.324 4.442 4.120 -0.004 0.000 0.260 40 V C 1.036 177.016 176.094 -0.191 0.000 1.054 40 V CA -0.024 62.148 62.300 -0.214 0.000 0.967 40 V CB 0.067 31.760 31.823 -0.218 0.000 1.036 40 V HN 0.983 nan 8.190 nan 0.000 0.481 41 G N 4.199 112.999 108.800 -0.001 0.000 2.594 41 G HA2 0.264 4.222 3.960 -0.004 0.000 0.243 41 G HA3 0.264 4.222 3.960 -0.004 0.000 0.243 41 G C -0.042 174.805 174.900 -0.087 0.000 1.229 41 G CA -0.430 44.742 45.100 0.119 0.000 0.843 41 G HN 0.572 nan 8.290 nan 0.000 0.578 42 Q N 0.016 119.770 119.800 -0.077 0.000 2.394 42 Q HA 0.045 4.383 4.340 -0.004 0.000 0.248 42 Q C 0.078 175.721 176.000 -0.595 0.000 0.992 42 Q CA -0.350 55.307 55.803 -0.243 0.000 0.888 42 Q CB 0.859 29.528 28.738 -0.115 0.000 1.257 42 Q HN 0.571 nan 8.270 nan 0.000 0.462 43 N N 1.985 120.402 118.700 -0.472 0.000 2.430 43 N HA 0.004 4.742 4.740 -0.004 0.000 0.265 43 N C -1.156 174.024 175.510 -0.549 0.000 1.100 43 N CA 0.042 52.793 53.050 -0.499 0.000 0.961 43 N CB 0.394 38.710 38.487 -0.285 0.000 1.075 43 N HN 0.274 nan 8.380 nan 0.000 0.478 44 H N 3.283 122.212 119.070 -0.236 0.000 2.705 44 H HA 0.249 4.802 4.556 -0.004 0.000 0.291 44 H C -0.055 175.182 175.328 -0.153 0.000 1.085 44 H CA -0.250 55.655 56.048 -0.237 0.000 1.357 44 H CB 0.597 30.023 29.762 -0.559 0.000 1.419 44 H HN 0.286 nan 8.280 nan 0.000 0.462 45 K N 1.802 122.200 120.400 -0.003 0.000 2.130 45 K HA 0.202 4.520 4.320 -0.004 0.000 0.268 45 K C 0.619 177.216 176.600 -0.005 0.000 0.983 45 K CA -0.577 55.698 56.287 -0.021 0.000 0.893 45 K CB 2.627 35.130 32.500 0.005 0.000 1.066 45 K HN 0.473 nan 8.250 nan 0.000 0.450 46 S N 1.333 116.976 115.700 -0.096 0.000 2.584 46 S HA 0.098 4.565 4.470 -0.004 0.000 0.270 46 S C 0.780 175.430 174.600 0.084 0.000 1.346 46 S CA -0.378 57.741 58.200 -0.134 0.000 1.018 46 S CB 0.161 63.240 63.200 -0.202 0.000 0.899 46 S HN 0.378 nan 8.310 nan 0.000 0.542 47 F N 2.120 121.982 119.950 -0.147 0.000 2.661 47 F HA 0.269 4.794 4.527 -0.004 0.000 0.298 47 F C 0.943 176.552 175.800 -0.318 0.000 1.137 47 F CA -0.299 57.575 58.000 -0.210 0.000 1.454 47 F CB -1.052 37.810 39.000 -0.229 0.000 1.103 47 F HN 0.510 nan 8.300 nan 0.000 0.577 48 I N -3.129 117.368 120.570 -0.122 0.000 3.206 48 I HA 0.651 4.819 4.170 -0.004 0.000 0.313 48 I C 0.220 176.355 176.117 0.030 0.000 1.103 48 I CA -0.886 60.316 61.300 -0.163 0.000 0.985 48 I CB 1.999 39.763 38.000 -0.392 0.000 1.240 48 I HN -0.137 nan 8.210 nan 0.000 0.464 49 T N -1.503 113.018 114.554 -0.055 0.000 2.892 49 T HA 0.686 5.034 4.350 -0.004 0.000 0.280 49 T C 0.859 175.437 174.700 -0.203 0.000 1.004 49 T CA -0.113 61.971 62.100 -0.026 0.000 0.950 49 T CB 0.952 69.796 68.868 -0.040 0.000 1.309 49 T HN 1.921 nan 8.240 nan 0.000 0.592 50 G N -0.467 108.239 108.800 -0.157 0.000 2.157 50 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.239 50 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.239 50 G C -0.141 174.565 174.900 -0.324 0.000 0.982 50 G CA -0.215 44.733 45.100 -0.253 0.000 0.650 50 G HN 0.660 nan 8.290 nan 0.000 0.527 51 F N 1.116 121.033 119.950 -0.055 0.000 2.370 51 F HA 0.625 5.150 4.527 -0.003 0.000 0.324 51 F C 1.108 176.793 175.800 -0.192 0.000 1.116 51 F CA -0.079 57.861 58.000 -0.099 0.000 1.123 51 F CB 1.250 40.215 39.000 -0.058 0.000 1.238 51 F HN -0.091 nan 8.300 nan 0.000 0.536 52 T N 4.207 118.655 114.554 -0.178 0.000 2.749 52 T HA 0.311 4.659 4.350 -0.004 0.000 0.287 52 T C -2.548 171.959 174.700 -0.321 0.000 0.970 52 T CA -1.306 60.584 62.100 -0.351 0.000 0.980 52 T CB 1.081 69.560 68.868 -0.650 0.000 0.924 52 T HN 0.233 nan 8.240 nan 0.000 0.456 53 P HA 0.494 nan 4.420 nan 0.000 0.282 53 P C -1.220 176.047 177.300 -0.055 0.000 1.249 53 P CA -0.510 62.533 63.100 -0.095 0.000 0.806 53 P CB 1.195 32.846 31.700 -0.082 0.000 0.984 54 V N 1.727 121.595 119.914 -0.075 0.000 2.841 54 V HA 0.457 4.575 4.120 -0.004 0.000 0.310 54 V C -0.091 175.902 176.094 -0.169 0.000 1.090 54 V CA -0.792 61.450 62.300 -0.098 0.000 0.930 54 V CB 2.208 33.890 31.823 -0.235 0.000 1.014 54 V HN 0.512 nan 8.190 nan 0.000 0.425 55 K N 3.798 124.119 120.400 -0.131 0.000 2.339 55 K HA 0.665 4.983 4.320 -0.004 0.000 0.264 55 K C -1.309 175.187 176.600 -0.172 0.000 0.986 55 K CA -0.586 55.601 56.287 -0.167 0.000 0.866 55 K CB 1.238 33.663 32.500 -0.124 0.000 1.103 55 K HN 0.733 nan 8.250 nan 0.000 0.441 56 I N 3.669 124.068 120.570 -0.284 0.000 2.307 56 I HA 0.114 4.282 4.170 -0.004 0.000 0.287 56 I C -0.453 175.436 176.117 -0.380 0.000 1.054 56 I CA -0.434 60.617 61.300 -0.415 0.000 1.218 56 I CB 1.636 39.281 38.000 -0.593 0.000 1.398 56 I HN 0.498 nan 8.210 nan 0.000 0.475 57 S N 7.530 123.077 115.700 -0.254 0.000 2.415 57 S HA 0.469 4.937 4.470 -0.004 0.000 0.313 57 S C 0.055 174.593 174.600 -0.103 0.000 1.067 57 S CA -0.603 57.503 58.200 -0.155 0.000 1.099 57 S CB 0.238 63.395 63.200 -0.073 0.000 0.991 57 S HN 0.367 nan 8.310 nan 0.000 0.491 58 L N 2.255 123.418 121.223 -0.100 0.000 2.395 58 L HA 0.316 4.653 4.340 -0.004 0.000 0.269 58 L C 0.696 177.621 176.870 0.092 0.000 1.133 58 L CA -0.639 54.208 54.840 0.012 0.000 0.812 58 L CB 0.373 42.454 42.059 0.038 0.000 1.125 58 L HN 0.408 nan 8.230 nan 0.000 0.452 59 D N 2.185 122.656 120.400 0.119 0.000 2.619 59 D HA 0.065 4.703 4.640 -0.004 0.000 0.224 59 D C -0.324 176.071 176.300 0.160 0.000 1.133 59 D CA -0.305 53.767 54.000 0.119 0.000 1.017 59 D CB -0.342 40.510 40.800 0.086 0.000 1.077 59 D HN 0.200 nan 8.370 nan 0.000 0.503 60 F N 2.797 122.778 119.950 0.052 0.000 2.529 60 F HA 0.250 4.774 4.527 -0.005 0.000 0.365 60 F C -1.052 174.789 175.800 0.068 0.000 1.102 60 F CA -1.356 56.689 58.000 0.074 0.000 1.271 60 F CB 0.999 40.034 39.000 0.058 0.000 1.120 60 F HN 0.201 nan 8.300 nan 0.000 0.579 61 P HA 0.008 nan 4.420 nan 0.000 0.257 61 P C 0.969 178.131 177.300 -0.231 0.000 1.241 61 P CA 0.771 63.317 63.100 -0.924 0.000 0.816 61 P CB 0.163 31.213 31.700 -1.083 0.000 1.150 62 S N -0.464 115.192 115.700 -0.073 0.000 2.428 62 S HA -0.088 4.380 4.470 -0.004 0.000 0.230 62 S C 0.915 175.588 174.600 0.121 0.000 1.014 62 S CA 0.176 58.405 58.200 0.048 0.000 0.957 62 S CB -0.570 62.645 63.200 0.026 0.000 0.784 62 S HN 0.332 nan 8.310 nan 0.000 0.499 63 E N 0.276 120.538 120.200 0.104 0.000 2.175 63 E HA 0.503 4.851 4.350 -0.004 0.000 0.278 63 E C -1.318 175.383 176.600 0.169 0.000 0.969 63 E CA -1.089 55.342 56.400 0.051 0.000 0.796 63 E CB 0.831 30.577 29.700 0.076 0.000 1.104 63 E HN 0.576 nan 8.360 nan 0.000 0.395 64 Y N 1.388 121.769 120.300 0.135 0.000 2.581 64 Y HA 0.459 5.008 4.550 -0.002 0.000 0.337 64 Y C -0.902 175.108 175.900 0.184 0.000 1.108 64 Y CA -1.400 56.799 58.100 0.166 0.000 1.033 64 Y CB 0.427 38.973 38.460 0.143 0.000 1.318 64 Y HN 0.316 nan 8.280 nan 0.000 0.459 65 I N 3.586 124.370 120.570 0.358 0.000 2.598 65 I HA 0.051 4.219 4.170 -0.004 0.000 0.284 65 I C 0.737 177.061 176.117 0.345 0.000 1.140 65 I CA 0.624 62.123 61.300 0.333 0.000 1.420 65 I CB 0.771 39.017 38.000 0.410 0.000 1.387 65 I HN 0.849 nan 8.210 nan 0.000 0.553 66 M N 4.175 123.920 119.600 0.241 0.000 2.491 66 M HA 0.222 4.700 4.480 -0.004 0.000 0.259 66 M C 0.332 176.738 176.300 0.178 0.000 1.163 66 M CA 0.488 55.917 55.300 0.216 0.000 1.109 66 M CB 0.546 33.227 32.600 0.136 0.000 1.353 66 M HN 0.566 nan 8.290 nan 0.000 0.500 67 E N 0.506 120.814 120.200 0.181 0.000 2.354 67 E HA 0.417 4.765 4.350 -0.004 0.000 0.283 67 E C -1.790 174.896 176.600 0.144 0.000 0.938 67 E CA -0.463 56.020 56.400 0.139 0.000 0.777 67 E CB 2.684 32.427 29.700 0.070 0.000 1.222 67 E HN -0.135 nan 8.360 nan 0.000 0.423 68 V N 3.312 123.310 119.914 0.141 0.000 2.448 68 V HA 0.606 4.724 4.120 -0.004 0.000 0.295 68 V C -0.294 175.777 176.094 -0.038 0.000 1.025 68 V CA -0.326 62.019 62.300 0.075 0.000 0.859 68 V CB 1.345 33.355 31.823 0.312 0.000 0.988 68 V HN 0.745 nan 8.190 nan 0.000 0.431 69 S N 2.938 118.469 115.700 -0.282 0.000 2.651 69 S HA 1.041 5.509 4.470 -0.004 0.000 0.279 69 S C -0.266 173.837 174.600 -0.828 0.000 1.148 69 S CA -0.078 57.747 58.200 -0.625 0.000 0.837 69 S CB 2.472 65.429 63.200 -0.404 0.000 1.138 69 S HN 1.496 nan 8.310 nan 0.000 0.478 70 G N -0.378 107.677 108.800 -1.242 0.000 2.356 70 G HA2 0.478 4.436 3.960 -0.004 0.000 0.281 70 G HA3 0.478 4.436 3.960 -0.004 0.000 0.281 70 G C -2.525 172.179 174.900 -0.326 0.000 1.246 70 G CA -0.667 44.110 45.100 -0.539 0.000 0.889 70 G HN 0.720 nan 8.290 nan 0.000 0.486 71 Y N 0.083 120.468 120.300 0.141 0.000 2.492 71 Y HA 0.637 5.185 4.550 -0.003 0.000 0.346 71 Y C 0.339 176.412 175.900 0.289 0.000 0.997 71 Y CA -0.194 58.035 58.100 0.215 0.000 1.025 71 Y CB 2.885 41.387 38.460 0.071 0.000 1.263 71 Y HN 0.769 nan 8.280 nan 0.000 0.454 72 T N -0.413 114.368 114.554 0.379 0.000 2.912 72 T HA 0.972 5.320 4.350 -0.004 0.000 0.288 72 T C -0.174 174.623 174.700 0.163 0.000 1.030 72 T CA -0.592 61.644 62.100 0.226 0.000 1.020 72 T CB 2.020 70.969 68.868 0.136 0.000 1.056 72 T HN 1.076 nan 8.240 nan 0.000 0.480 73 G N 1.138 109.990 108.800 0.086 0.000 2.356 73 G HA2 0.377 4.335 3.960 -0.004 0.000 0.294 73 G HA3 0.377 4.335 3.960 -0.004 0.000 0.294 73 G C -1.679 173.199 174.900 -0.036 0.000 1.423 73 G CA -1.104 44.019 45.100 0.039 0.000 0.806 73 G HN 0.761 nan 8.290 nan 0.000 0.527 74 N N -0.482 118.186 118.700 -0.054 0.000 2.497 74 N HA 0.426 5.164 4.740 -0.004 0.000 0.268 74 N C -0.666 174.715 175.510 -0.214 0.000 1.171 74 N CA 0.210 53.192 53.050 -0.112 0.000 0.948 74 N CB 1.836 40.285 38.487 -0.062 0.000 1.069 74 N HN 0.312 nan 8.380 nan 0.000 0.460 75 V N 1.313 121.008 119.914 -0.365 0.000 2.612 75 V HA 0.130 4.248 4.120 -0.004 0.000 0.301 75 V C 0.338 176.114 176.094 -0.530 0.000 1.059 75 V CA -0.679 61.309 62.300 -0.519 0.000 0.886 75 V CB 1.529 32.816 31.823 -0.894 0.000 1.007 75 V HN 0.841 nan 8.190 nan 0.000 0.426 76 S N 3.615 119.155 115.700 -0.267 0.000 3.521 76 S HA -0.224 4.244 4.470 -0.004 0.000 0.328 76 S C 1.468 176.067 174.600 -0.001 0.000 1.165 76 S CA 1.713 59.867 58.200 -0.077 0.000 0.941 76 S CB -1.192 62.048 63.200 0.068 0.000 0.951 76 S HN 2.256 nan 8.310 nan 0.000 0.539 77 G N -0.620 108.150 108.800 -0.050 0.000 2.358 77 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.224 77 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.224 77 G C -0.111 174.860 174.900 0.118 0.000 1.073 77 G CA 0.393 45.533 45.100 0.067 0.000 0.635 77 G HN 1.345 nan 8.290 nan 0.000 0.509 78 Y N 0.376 120.698 120.300 0.037 0.000 2.403 78 Y HA 0.771 5.318 4.550 -0.004 0.000 0.323 78 Y C 0.576 176.507 175.900 0.051 0.000 1.226 78 Y CA -1.545 56.585 58.100 0.050 0.000 1.235 78 Y CB 1.243 39.746 38.460 0.071 0.000 1.248 78 Y HN 0.165 nan 8.280 nan 0.000 0.489 79 V N 3.777 123.799 119.914 0.180 0.000 2.555 79 V HA 0.399 4.517 4.120 -0.004 0.000 0.286 79 V C 0.329 176.510 176.094 0.145 0.000 1.044 79 V CA -0.212 62.151 62.300 0.105 0.000 1.026 79 V CB 0.310 32.198 31.823 0.109 0.000 0.981 79 V HN 0.812 nan 8.190 nan 0.000 0.480 80 V N 2.818 122.778 119.914 0.076 0.000 3.182 80 V HA 0.657 4.775 4.120 -0.004 0.000 0.308 80 V C -0.578 175.585 176.094 0.116 0.000 1.240 80 V CA -0.960 61.414 62.300 0.124 0.000 1.063 80 V CB 2.093 33.980 31.823 0.107 0.000 1.076 80 V HN 0.360 nan 8.190 nan 0.000 0.446 81 V N 2.309 122.313 119.914 0.150 0.000 2.372 81 V HA 0.400 4.518 4.120 -0.004 0.000 0.261 81 V C 1.377 177.561 176.094 0.151 0.000 1.055 81 V CA -0.089 62.318 62.300 0.178 0.000 0.930 81 V CB 0.233 32.161 31.823 0.176 0.000 1.031 81 V HN 0.900 nan 8.190 nan 0.000 0.479 82 R N 2.215 122.804 120.500 0.149 0.000 2.161 82 R HA 0.149 4.487 4.340 -0.004 0.000 0.213 82 R C 0.792 177.167 176.300 0.125 0.000 1.055 82 R CA 0.474 56.628 56.100 0.089 0.000 0.996 82 R CB 0.386 30.702 30.300 0.026 0.000 0.901 82 R HN 0.592 nan 8.270 nan 0.000 0.456 83 S N -0.270 115.542 115.700 0.186 0.000 2.556 83 S HA 0.608 5.076 4.470 -0.004 0.000 0.271 83 S C -1.642 173.048 174.600 0.150 0.000 1.135 83 S CA -0.756 57.534 58.200 0.150 0.000 0.858 83 S CB 1.313 64.579 63.200 0.109 0.000 1.114 83 S HN 0.048 nan 8.310 nan 0.000 0.468 84 L N 2.054 123.328 121.223 0.085 0.000 2.434 84 L HA 0.662 5.000 4.340 -0.004 0.000 0.260 84 L C -0.918 175.878 176.870 -0.124 0.000 0.983 84 L CA -0.538 54.282 54.840 -0.034 0.000 0.820 84 L CB 2.776 44.840 42.059 0.009 0.000 1.361 84 L HN 0.657 nan 8.230 nan 0.000 0.410 85 T N 1.528 115.888 114.554 -0.323 0.000 2.916 85 T HA 0.616 4.964 4.350 -0.004 0.000 0.298 85 T C -1.212 173.271 174.700 -0.362 0.000 1.031 85 T CA -0.390 61.563 62.100 -0.245 0.000 0.993 85 T CB 1.213 69.968 68.868 -0.189 0.000 1.045 85 T HN 0.125 nan 8.240 nan 0.000 0.454 86 F N 2.387 122.439 119.950 0.170 0.000 2.460 86 F HA 0.509 5.033 4.527 -0.004 0.000 0.341 86 F C 0.373 176.316 175.800 0.239 0.000 1.130 86 F CA -0.932 57.210 58.000 0.236 0.000 0.962 86 F CB 1.612 40.782 39.000 0.283 0.000 1.171 86 F HN 0.209 nan 8.300 nan 0.000 0.436 87 K N 3.000 123.571 120.400 0.285 0.000 2.265 87 K HA 0.532 4.850 4.320 -0.004 0.000 0.267 87 K C -0.115 176.604 176.600 0.197 0.000 0.994 87 K CA -0.336 56.061 56.287 0.182 0.000 0.860 87 K CB 1.133 33.680 32.500 0.079 0.000 1.099 87 K HN 0.784 nan 8.250 nan 0.000 0.448 88 T N -0.267 114.385 114.554 0.164 0.000 2.889 88 T HA 0.179 4.527 4.350 -0.004 0.000 0.278 88 T C 1.116 175.776 174.700 -0.066 0.000 0.995 88 T CA -0.715 61.429 62.100 0.073 0.000 0.966 88 T CB 0.756 69.709 68.868 0.141 0.000 1.237 88 T HN 0.661 nan 8.240 nan 0.000 0.591 89 N N -0.023 118.529 118.700 -0.248 0.000 2.515 89 N HA -0.026 4.712 4.740 -0.004 0.000 0.185 89 N C 0.971 176.404 175.510 -0.127 0.000 1.109 89 N CA 0.427 53.333 53.050 -0.240 0.000 0.903 89 N CB -0.112 38.094 38.487 -0.468 0.000 0.969 89 N HN 0.649 nan 8.380 nan 0.000 0.450 90 K N -0.280 120.069 120.400 -0.086 0.000 2.387 90 K HA 0.141 4.459 4.320 -0.004 0.000 0.197 90 K C 0.307 176.866 176.600 -0.068 0.000 1.127 90 K CA 0.378 56.635 56.287 -0.051 0.000 0.950 90 K CB 0.771 33.262 32.500 -0.015 0.000 1.017 90 K HN 0.334 nan 8.250 nan 0.000 0.519 91 K N -0.554 119.789 120.400 -0.095 0.000 2.670 91 K HA 0.279 4.597 4.320 -0.004 0.000 0.289 91 K C -1.390 175.049 176.600 -0.269 0.000 1.045 91 K CA -0.873 55.291 56.287 -0.205 0.000 0.834 91 K CB 1.351 33.667 32.500 -0.305 0.000 1.531 91 K HN -0.289 nan 8.250 nan 0.000 0.376 92 T N 1.113 115.458 114.554 -0.347 0.000 2.829 92 T HA 0.495 4.843 4.350 -0.004 0.000 0.280 92 T C -1.636 172.841 174.700 -0.372 0.000 0.999 92 T CA -0.451 61.506 62.100 -0.238 0.000 0.983 92 T CB 0.342 69.135 68.868 -0.126 0.000 0.968 92 T HN 0.371 nan 8.240 nan 0.000 0.446 93 Y N 1.615 121.964 120.300 0.082 0.000 2.345 93 Y HA 0.628 5.176 4.550 -0.004 0.000 0.331 93 Y C 0.901 176.732 175.900 -0.114 0.000 0.959 93 Y CA -0.229 57.943 58.100 0.120 0.000 1.204 93 Y CB 1.563 40.211 38.460 0.313 0.000 1.135 93 Y HN 1.096 nan 8.280 nan 0.000 0.477 94 G N 3.350 111.860 108.800 -0.484 0.000 2.362 94 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.517 94 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.517 94 G C -3.044 171.539 174.900 -0.527 0.000 1.256 94 G CA -1.393 43.026 45.100 -1.135 0.000 1.027 94 G HN 0.468 nan 8.290 nan 0.000 0.491 95 P HA 0.490 nan 4.420 nan 0.000 0.271 95 P C -1.454 175.473 177.300 -0.620 0.000 1.218 95 P CA 0.156 62.991 63.100 -0.442 0.000 0.780 95 P CB 0.418 31.992 31.700 -0.210 0.000 0.901 96 Y N 0.548 120.727 120.300 -0.200 0.000 2.341 96 Y HA 0.564 5.112 4.550 -0.004 0.000 0.338 96 Y C 1.298 177.058 175.900 -0.234 0.000 0.965 96 Y CA 0.527 58.339 58.100 -0.480 0.000 1.108 96 Y CB 1.716 39.892 38.460 -0.474 0.000 1.180 96 Y HN 0.933 nan 8.280 nan 0.000 0.458 97 G N 0.677 109.465 108.800 -0.019 0.000 2.443 97 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.209 97 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.209 97 G C -1.871 173.072 174.900 0.071 0.000 1.176 97 G CA -0.659 44.544 45.100 0.171 0.000 1.074 97 G HN 0.584 nan 8.290 nan 0.000 0.577 98 V N 1.367 121.293 119.914 0.020 0.000 2.444 98 V HA 0.577 4.695 4.120 -0.004 0.000 0.294 98 V C 0.773 176.751 176.094 -0.193 0.000 1.022 98 V CA 0.275 62.533 62.300 -0.070 0.000 0.850 98 V CB 1.427 33.208 31.823 -0.071 0.000 0.992 98 V HN 1.458 nan 8.190 nan 0.000 0.426 99 T N 0.527 114.890 114.554 -0.319 0.000 4.098 99 T HA 0.431 4.779 4.350 -0.004 0.000 0.291 99 T C 0.177 174.244 174.700 -1.054 0.000 1.440 99 T CA -0.302 61.344 62.100 -0.757 0.000 1.164 99 T CB -0.358 68.198 68.868 -0.521 0.000 1.313 99 T HN 0.480 nan 8.240 nan 0.000 0.951 100 S N 0.559 115.793 115.700 -0.776 0.000 2.549 100 S HA 0.923 5.391 4.470 -0.004 0.000 0.280 100 S C 0.543 175.095 174.600 -0.080 0.000 1.109 100 S CA -0.212 57.749 58.200 -0.399 0.000 0.905 100 S CB 1.971 65.053 63.200 -0.197 0.000 1.081 100 S HN 1.173 nan 8.310 nan 0.000 0.477 101 G N 1.329 110.196 108.800 0.113 0.000 2.460 101 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.207 101 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.207 101 G C -0.877 174.210 174.900 0.310 0.000 1.170 101 G CA -0.474 44.749 45.100 0.205 0.000 1.151 101 G HN 0.845 nan 8.290 nan 0.000 0.575 102 T N 4.599 119.301 114.554 0.247 0.000 2.749 102 T HA 0.654 5.002 4.350 -0.004 0.000 0.287 102 T C -2.102 172.592 174.700 -0.010 0.000 0.970 102 T CA -0.452 61.720 62.100 0.120 0.000 0.980 102 T CB 2.103 71.021 68.868 0.084 0.000 0.924 102 T HN 0.577 nan 8.240 nan 0.000 0.456 103 P HA 0.519 nan 4.420 nan 0.000 0.276 103 P C -0.968 176.249 177.300 -0.137 0.000 1.261 103 P CA -0.496 62.237 63.100 -0.612 0.000 0.800 103 P CB 0.644 31.894 31.700 -0.751 0.000 1.066 104 F N -1.688 118.103 119.950 -0.266 0.000 2.713 104 F HA 0.661 5.186 4.527 -0.004 0.000 0.311 104 F C -1.806 173.936 175.800 -0.097 0.000 1.141 104 F CA -1.026 56.897 58.000 -0.128 0.000 0.939 104 F CB 1.341 40.302 39.000 -0.065 0.000 1.325 104 F HN 0.543 nan 8.300 nan 0.000 0.453 105 N N 1.067 119.782 118.700 0.025 0.000 2.555 105 N HA 0.556 5.294 4.740 -0.004 0.000 0.265 105 N C -2.644 172.926 175.510 0.100 0.000 1.135 105 N CA -1.049 51.958 53.050 -0.072 0.000 0.925 105 N CB 2.352 40.750 38.487 -0.148 0.000 1.662 105 N HN 0.997 nan 8.380 nan 0.000 0.489 106 L N 1.456 122.751 121.223 0.120 0.000 2.401 106 L HA 0.673 5.011 4.340 -0.004 0.000 0.263 106 L C -2.936 173.995 176.870 0.101 0.000 1.004 106 L CA -1.419 53.494 54.840 0.123 0.000 0.881 106 L CB 1.399 43.558 42.059 0.166 0.000 1.219 106 L HN 0.539 nan 8.230 nan 0.000 0.441 107 P HA 0.456 nan 4.420 nan 0.000 0.286 107 P C -0.992 176.357 177.300 0.082 0.000 1.261 107 P CA -0.146 62.996 63.100 0.070 0.000 0.821 107 P CB 1.290 33.017 31.700 0.044 0.000 1.013 108 I N 2.249 122.880 120.570 0.102 0.000 2.418 108 I HA 0.242 4.410 4.170 -0.004 0.000 0.287 108 I C 1.139 177.314 176.117 0.097 0.000 1.008 108 I CA -0.281 61.080 61.300 0.102 0.000 1.104 108 I CB 2.023 40.102 38.000 0.133 0.000 1.264 108 I HN 0.358 nan 8.210 nan 0.000 0.438 109 E N 3.249 123.492 120.200 0.071 0.000 2.190 109 E HA 0.013 4.361 4.350 -0.004 0.000 0.191 109 E C 0.066 176.704 176.600 0.063 0.000 0.978 109 E CA 0.592 57.031 56.400 0.064 0.000 0.839 109 E CB 0.347 30.073 29.700 0.044 0.000 0.787 109 E HN 0.498 nan 8.360 nan 0.000 0.473 110 N N -0.831 117.900 118.700 0.052 0.000 2.406 110 N HA 0.400 5.138 4.740 -0.004 0.000 0.283 110 N C -0.907 174.619 175.510 0.027 0.000 1.074 110 N CA 0.524 53.594 53.050 0.033 0.000 0.916 110 N CB 1.962 40.461 38.487 0.020 0.000 1.639 110 N HN 0.163 nan 8.380 nan 0.000 0.485 111 G N 0.703 109.507 108.800 0.007 0.000 2.408 111 G HA2 0.134 4.092 3.960 -0.004 0.000 0.682 111 G HA3 0.134 4.092 3.960 -0.004 0.000 0.682 111 G C -2.074 172.839 174.900 0.021 0.000 1.303 111 G CA -0.699 44.408 45.100 0.011 0.000 0.966 111 G HN 0.580 nan 8.290 nan 0.000 0.560 112 L N -0.641 120.608 121.223 0.044 0.000 2.424 112 L HA 0.640 4.978 4.340 -0.004 0.000 0.258 112 L C 0.028 176.968 176.870 0.117 0.000 0.995 112 L CA -1.021 53.870 54.840 0.086 0.000 0.821 112 L CB 2.375 44.473 42.059 0.065 0.000 1.383 112 L HN 0.587 nan 8.230 nan 0.000 0.410 113 I N 2.168 122.833 120.570 0.159 0.000 2.371 113 I HA 0.127 4.294 4.170 -0.004 0.000 0.290 113 I C 0.762 176.975 176.117 0.161 0.000 1.028 113 I CA -0.182 61.195 61.300 0.129 0.000 1.345 113 I CB 1.347 39.429 38.000 0.137 0.000 1.407 113 I HN 0.456 nan 8.210 nan 0.000 0.501 114 V N 2.339 122.341 119.914 0.147 0.000 3.330 114 V HA 0.684 4.802 4.120 -0.004 0.000 0.309 114 V C 0.313 176.522 176.094 0.191 0.000 1.481 114 V CA 0.004 62.420 62.300 0.192 0.000 1.068 114 V CB 0.060 31.946 31.823 0.105 0.000 0.935 114 V HN 0.835 nan 8.190 nan 0.000 0.453 115 G N -0.269 108.648 108.800 0.196 0.000 2.556 115 G HA2 0.585 4.543 3.960 -0.004 0.000 0.294 115 G HA3 0.585 4.543 3.960 -0.004 0.000 0.294 115 G C -1.938 173.161 174.900 0.332 0.000 1.516 115 G CA -0.562 44.679 45.100 0.234 0.000 0.824 115 G HN 0.075 nan 8.290 nan 0.000 0.535 116 F N 0.531 120.922 119.950 0.736 0.000 2.576 116 F HA 0.773 5.299 4.527 -0.002 0.000 0.313 116 F C 0.397 176.574 175.800 0.628 0.000 1.078 116 F CA -0.642 57.799 58.000 0.735 0.000 0.921 116 F CB 3.029 42.567 39.000 0.897 0.000 1.232 116 F HN 0.688 nan 8.300 nan 0.000 0.459 117 K N 0.925 121.627 120.400 0.502 0.000 2.533 117 K HA 0.979 5.297 4.320 -0.004 0.000 0.272 117 K C -0.785 175.518 176.600 -0.495 0.000 0.985 117 K CA -1.006 55.232 56.287 -0.083 0.000 0.876 117 K CB 2.648 35.185 32.500 0.062 0.000 1.452 117 K HN 0.854 nan 8.250 nan 0.000 0.439 118 G N -0.084 108.053 108.800 -1.105 0.000 2.455 118 G HA2 0.323 4.280 3.960 -0.004 0.000 0.223 118 G HA3 0.323 4.280 3.960 -0.004 0.000 0.223 118 G C -1.658 172.720 174.900 -0.871 0.000 1.226 118 G CA -0.090 44.580 45.100 -0.717 0.000 0.948 118 G HN 0.774 nan 8.290 nan 0.000 0.478 119 S N -0.916 114.333 115.700 -0.750 0.000 2.543 119 S HA 0.717 5.185 4.470 -0.004 0.000 0.271 119 S C -1.569 172.925 174.600 -0.177 0.000 1.148 119 S CA -0.637 57.291 58.200 -0.452 0.000 0.914 119 S CB 1.106 63.830 63.200 -0.792 0.000 1.096 119 S HN 0.798 nan 8.310 nan 0.000 0.471 120 I N 3.993 124.551 120.570 -0.022 0.000 2.499 120 I HA 0.531 4.699 4.170 -0.004 0.000 0.288 120 I C 0.813 176.713 176.117 -0.362 0.000 1.048 120 I CA -0.677 60.567 61.300 -0.093 0.000 1.062 120 I CB 1.892 39.883 38.000 -0.014 0.000 1.238 120 I HN 0.803 nan 8.210 nan 0.000 0.426 121 G N 3.420 111.943 108.800 -0.461 0.000 3.306 121 G HA2 0.096 4.054 3.960 -0.004 0.000 0.202 121 G HA3 0.096 4.054 3.960 -0.004 0.000 0.202 121 G C 0.379 174.765 174.900 -0.857 0.000 1.673 121 G CA 0.310 44.791 45.100 -1.033 0.000 0.776 121 G HN 0.419 nan 8.290 nan 0.000 0.740 122 Y N -0.425 119.519 120.300 -0.592 0.000 2.242 122 Y HA 0.139 4.686 4.550 -0.004 0.000 0.291 122 Y C 0.906 176.292 175.900 -0.857 0.000 1.137 122 Y CA 0.214 57.858 58.100 -0.760 0.000 1.181 122 Y CB 0.126 37.852 38.460 -1.225 0.000 0.989 122 Y HN 0.172 nan 8.280 nan 0.000 0.527 123 W N -1.839 119.574 121.300 0.189 0.000 3.040 123 W HA 0.357 5.014 4.660 -0.004 0.000 0.344 123 W C -1.040 175.481 176.519 0.003 0.000 1.201 123 W CA -1.859 55.545 57.345 0.098 0.000 1.119 123 W CB 0.657 30.211 29.460 0.157 0.000 1.478 123 W HN -0.472 nan 8.180 nan 0.000 0.586 124 L N 2.916 124.266 121.223 0.211 0.000 2.597 124 L HA 0.037 4.375 4.340 -0.004 0.000 0.271 124 L C 1.007 177.950 176.870 0.121 0.000 1.157 124 L CA 1.035 55.929 54.840 0.089 0.000 0.928 124 L CB -0.147 41.931 42.059 0.031 0.000 1.216 124 L HN 0.250 nan 8.230 nan 0.000 0.481 125 D N 4.469 124.888 120.400 0.032 0.000 2.123 125 D HA -0.046 4.591 4.640 -0.004 0.000 0.200 125 D C -0.314 176.076 176.300 0.150 0.000 0.976 125 D CA 1.747 55.797 54.000 0.084 0.000 0.831 125 D CB 0.085 40.872 40.800 -0.021 0.000 0.974 125 D HN 0.628 nan 8.370 nan 0.000 0.469 126 Y N -1.371 118.999 120.300 0.116 0.000 2.741 126 Y HA 0.476 5.024 4.550 -0.004 0.000 0.339 126 Y C -1.524 174.479 175.900 0.172 0.000 1.226 126 Y CA -2.174 55.989 58.100 0.104 0.000 1.072 126 Y CB 0.484 38.944 38.460 -0.001 0.000 1.331 126 Y HN -0.131 nan 8.280 nan 0.000 0.453 127 F N -1.111 118.922 119.950 0.138 0.000 2.693 127 F HA 0.907 5.432 4.527 -0.003 0.000 0.309 127 F C -1.576 174.261 175.800 0.061 0.000 1.129 127 F CA -1.179 56.851 58.000 0.051 0.000 0.948 127 F CB 1.595 40.597 39.000 0.004 0.000 1.315 127 F HN 0.604 nan 8.300 nan 0.000 0.447 128 S N 1.849 117.519 115.700 -0.050 0.000 2.632 128 S HA 0.835 5.303 4.470 -0.004 0.000 0.289 128 S C -1.120 173.488 174.600 0.013 0.000 1.115 128 S CA -0.937 57.133 58.200 -0.218 0.000 0.889 128 S CB 2.010 65.089 63.200 -0.201 0.000 1.116 128 S HN 0.693 nan 8.310 nan 0.000 0.486 129 M N 1.704 121.251 119.600 -0.089 0.000 2.464 129 M HA 0.470 4.948 4.480 -0.004 0.000 0.308 129 M C -1.797 174.456 176.300 -0.078 0.000 1.127 129 M CA -0.515 54.764 55.300 -0.035 0.000 0.913 129 M CB 1.735 34.318 32.600 -0.028 0.000 1.689 129 M HN 0.600 nan 8.290 nan 0.000 0.445 130 Y N 2.767 123.020 120.300 -0.079 0.000 2.313 130 Y HA 0.564 5.111 4.550 -0.006 0.000 0.332 130 Y C -0.330 175.545 175.900 -0.041 0.000 1.071 130 Y CA -0.227 57.840 58.100 -0.054 0.000 1.169 130 Y CB 0.775 39.204 38.460 -0.052 0.000 1.192 130 Y HN 0.448 nan 8.280 nan 0.000 0.487 131 L N 2.641 123.923 121.223 0.100 0.000 2.346 131 L HA 0.749 5.087 4.340 -0.004 0.000 0.274 131 L C -0.196 176.712 176.870 0.063 0.000 1.007 131 L CA -0.703 54.180 54.840 0.072 0.000 0.818 131 L CB 2.105 44.188 42.059 0.039 0.000 1.284 131 L HN 0.595 nan 8.230 nan 0.000 0.424 132 S N 1.258 116.992 115.700 0.055 0.000 2.588 132 S HA 0.659 5.127 4.470 -0.004 0.000 0.269 132 S C -0.878 173.737 174.600 0.025 0.000 1.157 132 S CA -0.606 57.616 58.200 0.037 0.000 0.824 132 S CB 1.364 64.585 63.200 0.035 0.000 1.126 132 S HN 0.476 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 133 L CA 0.000 54.841 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502