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 3lmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GEXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNXXK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.415 55.300 0.192 0.000 0.988 1 M CB 0.000 32.715 32.600 0.191 0.000 1.302 2 R N 0.919 121.461 120.500 0.071 0.000 2.628 2 R HA 0.916 5.256 4.340 0.000 0.000 0.288 2 R C -1.686 174.560 176.300 -0.090 0.000 0.980 2 R CA -0.902 55.115 56.100 -0.138 0.000 0.891 2 R CB 2.480 32.611 30.300 -0.283 0.000 1.188 2 R HN 1.188 nan 8.270 nan 0.000 0.450 3 V N 3.711 123.544 119.914 -0.135 0.000 2.709 3 V HA 0.516 4.636 4.120 0.000 0.000 0.308 3 V C -1.174 174.943 176.094 0.038 0.000 1.062 3 V CA -0.642 61.655 62.300 -0.004 0.000 0.901 3 V CB 2.311 34.153 31.823 0.033 0.000 1.003 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 7.892 127.908 119.914 0.170 0.000 2.384 4 V HA 0.542 4.662 4.120 0.000 0.000 0.287 4 V C -0.103 176.125 176.094 0.224 0.000 1.020 4 V CA -0.376 62.059 62.300 0.225 0.000 0.850 4 V CB 1.520 33.477 31.823 0.224 0.000 0.987 4 V HN 0.704 nan 8.190 nan 0.000 0.436 5 I N 4.867 125.524 120.570 0.145 0.000 2.378 5 I HA 0.451 4.621 4.170 0.000 0.000 0.291 5 I C -0.398 175.772 176.117 0.088 0.000 0.992 5 I CA -0.503 60.853 61.300 0.095 0.000 1.154 5 I CB 1.707 39.736 38.000 0.048 0.000 1.315 5 I HN 0.454 nan 8.210 nan 0.000 0.448 6 Q N 6.049 125.897 119.800 0.080 0.000 2.333 6 Q HA 0.397 4.737 4.340 0.000 0.000 0.268 6 Q C -0.598 175.416 176.000 0.023 0.000 1.007 6 Q CA -0.710 55.133 55.803 0.067 0.000 0.810 6 Q CB 2.843 31.657 28.738 0.126 0.000 1.264 6 Q HN 0.542 nan 8.270 nan 0.000 0.452 7 R N 1.594 122.084 120.500 -0.018 0.000 2.389 7 R HA 0.379 4.719 4.340 0.000 0.000 0.295 7 R C -0.195 176.123 176.300 0.031 0.000 1.075 7 R CA -0.105 55.972 56.100 -0.038 0.000 1.005 7 R CB 0.465 30.644 30.300 -0.203 0.000 0.987 7 R HN 0.470 nan 8.270 nan 0.000 0.452 8 V N 1.303 121.268 119.914 0.085 0.000 3.007 8 V HA 0.419 4.539 4.120 0.000 0.000 0.311 8 V C 0.164 176.277 176.094 0.031 0.000 1.120 8 V CA -0.940 61.388 62.300 0.047 0.000 0.980 8 V CB 2.376 34.210 31.823 0.017 0.000 1.033 8 V HN 0.711 nan 8.190 nan 0.000 0.429 9 K N 1.600 122.001 120.400 0.001 0.000 2.314 9 K HA 0.443 4.763 4.320 0.000 0.000 0.198 9 K C 0.671 177.231 176.600 -0.067 0.000 1.045 9 K CA 1.172 57.437 56.287 -0.037 0.000 0.988 9 K CB 0.582 33.072 32.500 -0.017 0.000 0.783 9 K HN 1.235 nan 8.250 nan 0.000 0.484 10 G N -0.521 108.253 108.800 -0.044 0.000 2.368 10 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 10 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 10 G C -1.909 172.971 174.900 -0.033 0.000 1.467 10 G CA -0.220 44.850 45.100 -0.049 0.000 0.804 10 G HN 0.139 nan 8.290 nan 0.000 0.535 11 A N -0.293 122.504 122.820 -0.037 0.000 2.547 11 A HA 0.804 5.124 4.320 0.000 0.000 0.297 11 A C -1.247 176.318 177.584 -0.033 0.000 1.056 11 A CA -0.493 51.523 52.037 -0.035 0.000 0.688 11 A CB 1.256 20.224 19.000 -0.054 0.000 1.282 11 A HN 0.989 nan 8.150 nan 0.000 0.400 12 I N 2.816 123.372 120.570 -0.024 0.000 2.493 12 I HA 0.276 4.446 4.170 0.000 0.000 0.279 12 I C -0.876 175.230 176.117 -0.017 0.000 1.045 12 I CA -0.230 61.059 61.300 -0.019 0.000 1.106 12 I CB 1.447 39.441 38.000 -0.011 0.000 1.216 12 I HN 0.615 nan 8.210 nan 0.000 0.459 13 L N 5.785 126.995 121.223 -0.023 0.000 2.276 13 L HA 0.508 4.848 4.340 0.000 0.000 0.286 13 L C -0.186 176.677 176.870 -0.011 0.000 1.061 13 L CA 0.288 55.113 54.840 -0.025 0.000 0.807 13 L CB 1.128 43.166 42.059 -0.035 0.000 1.177 13 L HN 0.534 nan 8.230 nan 0.000 0.429 14 S N 3.079 118.774 115.700 -0.008 0.000 2.599 14 S HA 0.826 5.296 4.470 0.000 0.000 0.294 14 S C -0.964 173.648 174.600 0.020 0.000 1.094 14 S CA -0.652 57.556 58.200 0.014 0.000 0.931 14 S CB 2.234 65.452 63.200 0.030 0.000 1.093 14 S HN 0.461 nan 8.310 nan 0.000 0.488 15 V N -0.007 119.937 119.914 0.050 0.000 3.078 15 V HA 0.680 4.800 4.120 0.000 0.000 0.311 15 V C -0.543 175.620 176.094 0.115 0.000 1.138 15 V CA -1.638 60.711 62.300 0.082 0.000 1.007 15 V CB 1.662 33.523 31.823 0.062 0.000 1.045 15 V HN 0.982 nan 8.190 nan 0.000 0.432 16 R N 1.734 122.334 120.500 0.167 0.000 2.340 16 R HA 0.485 4.825 4.340 0.000 0.000 0.300 16 R C -0.181 176.164 176.300 0.074 0.000 1.069 16 R CA -0.595 55.575 56.100 0.117 0.000 0.984 16 R CB 0.690 31.050 30.300 0.100 0.000 1.003 16 R HN 0.772 nan 8.270 nan 0.000 0.459 17 K N 2.080 122.510 120.400 0.050 0.000 2.168 17 K HA 0.131 4.451 4.320 0.000 0.000 0.258 17 K C 1.027 177.646 176.600 0.032 0.000 1.010 17 K CA 0.108 56.418 56.287 0.039 0.000 0.929 17 K CB 0.538 33.056 32.500 0.030 0.000 0.998 17 K HN 0.782 nan 8.250 nan 0.000 0.479 18 E N 1.665 121.883 120.200 0.029 0.000 2.012 18 E HA -0.133 4.217 4.350 0.000 0.000 0.192 18 E C 1.328 177.939 176.600 0.017 0.000 0.977 18 E CA 1.461 57.876 56.400 0.025 0.000 0.832 18 E CB -1.340 28.375 29.700 0.026 0.000 0.790 18 E HN 0.799 nan 8.360 nan 0.000 0.466 19 N N -0.053 118.657 118.700 0.015 0.000 2.739 19 N HA 0.518 5.258 4.740 0.000 0.000 0.266 19 N C -0.058 175.458 175.510 0.010 0.000 1.168 19 N CA 0.383 53.439 53.050 0.011 0.000 1.055 19 N CB -0.829 37.664 38.487 0.010 0.000 1.393 19 N HN 1.020 nan 8.380 nan 0.000 0.514 20 I N -0.725 119.850 120.570 0.008 0.000 2.577 20 I HA 0.926 5.096 4.170 0.000 0.000 0.300 20 I C 1.208 177.327 176.117 0.003 0.000 0.990 20 I CA -0.533 60.770 61.300 0.006 0.000 1.283 20 I CB 1.495 39.497 38.000 0.004 0.000 1.411 20 I HN 0.846 nan 8.210 nan 0.000 0.515 21 G N 2.551 111.352 108.800 0.002 0.000 4.836 21 G HA2 0.831 4.791 3.960 0.000 0.000 0.222 21 G HA3 0.831 4.791 3.960 0.000 0.000 0.222 21 G C -0.118 174.783 174.900 0.001 0.000 1.332 21 G CA 1.343 46.444 45.100 0.001 0.000 0.606 21 G HN 2.680 nan 8.290 nan 0.000 0.357 26 E N -0.221 119.988 120.200 0.014 0.000 2.389 26 E HA 0.599 4.949 4.350 0.000 0.000 0.199 26 E C 1.255 177.875 176.600 0.034 0.000 0.978 26 E CA 1.302 57.711 56.400 0.015 0.000 0.912 26 E CB -0.329 29.371 29.700 -0.001 0.000 0.907 26 E HN 2.071 nan 8.360 nan 0.000 0.494 27 L N 0.245 121.493 121.223 0.042 0.000 2.358 27 L HA 0.908 5.248 4.340 0.000 0.000 0.268 27 L C 0.121 177.017 176.870 0.044 0.000 1.032 27 L CA -0.411 54.465 54.840 0.060 0.000 0.805 27 L CB 1.235 43.338 42.059 0.072 0.000 1.253 27 L HN 0.425 nan 8.230 nan 0.000 0.452 28 E N 1.173 121.401 120.200 0.046 0.000 2.343 28 E HA 0.465 4.815 4.350 0.000 0.000 0.288 28 E C -1.713 174.904 176.600 0.028 0.000 0.907 28 E CA -0.535 55.885 56.400 0.033 0.000 0.792 28 E CB 1.432 31.151 29.700 0.032 0.000 1.275 28 E HN 0.695 nan 8.360 nan 0.000 0.402 29 I N 6.680 127.262 120.570 0.020 0.000 2.452 29 I HA 0.126 4.296 4.170 0.000 0.000 0.287 29 I C 1.243 177.367 176.117 0.011 0.000 1.079 29 I CA 0.156 61.464 61.300 0.012 0.000 1.387 29 I CB 0.503 38.507 38.000 0.007 0.000 1.404 29 I HN 0.633 nan 8.210 nan 0.000 0.522 30 I N 1.715 122.291 120.570 0.009 0.000 4.240 30 I HA 0.390 4.560 4.170 0.000 0.000 0.331 30 I C 0.290 176.410 176.117 0.005 0.000 1.381 30 I CA 0.062 61.369 61.300 0.012 0.000 1.136 30 I CB 0.793 38.804 38.000 0.020 0.000 1.137 30 I HN 0.501 nan 8.210 nan 0.000 0.411 31 S N 1.041 116.739 115.700 -0.003 0.000 2.570 31 S HA 0.402 4.872 4.470 0.000 0.000 0.286 31 S C -1.434 173.154 174.600 -0.020 0.000 1.143 31 S CA -0.403 57.790 58.200 -0.011 0.000 0.921 31 S CB 1.453 64.647 63.200 -0.011 0.000 1.108 31 S HN 0.520 nan 8.310 nan 0.000 0.456 32 E N 4.299 124.484 120.200 -0.025 0.000 2.343 32 E HA 0.708 5.058 4.350 0.000 0.000 0.278 32 E C -1.266 175.312 176.600 -0.036 0.000 0.910 32 E CA -0.898 55.485 56.400 -0.029 0.000 0.757 32 E CB 1.532 31.219 29.700 -0.022 0.000 1.218 32 E HN 0.770 nan 8.360 nan 0.000 0.435 33 I N 0.281 120.825 120.570 -0.043 0.000 2.969 33 I HA 0.567 4.737 4.170 0.000 0.000 0.307 33 I C -0.125 175.956 176.117 -0.061 0.000 1.149 33 I CA -0.980 60.290 61.300 -0.050 0.000 1.008 33 I CB 2.077 40.045 38.000 -0.052 0.000 1.232 33 I HN 0.369 nan 8.210 nan 0.000 0.435 34 K N 2.835 123.188 120.400 -0.078 0.000 3.336 34 K HA 0.334 4.654 4.320 0.000 0.000 0.260 34 K C -0.243 176.248 176.600 -0.182 0.000 1.053 34 K CA -0.606 55.615 56.287 -0.110 0.000 1.662 34 K CB -0.395 32.042 32.500 -0.106 0.000 2.392 34 K HN 0.616 nan 8.250 nan 0.000 0.748 35 N N -0.042 118.452 118.700 -0.344 0.000 2.441 35 N HA 0.315 5.055 4.740 0.000 0.000 0.251 35 N C 0.370 175.539 175.510 -0.570 0.000 1.242 35 N CA 1.004 53.693 53.050 -0.602 0.000 0.898 35 N CB 0.614 38.329 38.487 -1.287 0.000 1.100 35 N HN 0.724 nan 8.380 nan 0.000 0.443 36 G N -0.685 107.982 108.800 -0.222 0.000 2.332 36 G HA2 0.128 4.088 3.960 0.000 0.000 0.265 36 G HA3 0.128 4.088 3.960 0.000 0.000 0.265 36 G C -1.803 173.278 174.900 0.301 0.000 1.329 36 G CA -0.927 44.261 45.100 0.147 0.000 0.949 36 G HN 0.400 nan 8.290 nan 0.000 0.476 37 L N 0.478 121.840 121.223 0.232 0.000 2.330 37 L HA 0.771 5.111 4.340 0.000 0.000 0.271 37 L C -0.153 176.719 176.870 0.003 0.000 1.013 37 L CA -0.976 53.944 54.840 0.133 0.000 0.816 37 L CB 2.125 44.270 42.059 0.143 0.000 1.287 37 L HN 0.596 nan 8.230 nan 0.000 0.435 38 I N 1.338 121.875 120.570 -0.054 0.000 2.389 38 I HA 0.378 4.548 4.170 0.000 0.000 0.288 38 I C -1.166 174.801 176.117 -0.250 0.000 0.999 38 I CA -0.281 60.900 61.300 -0.198 0.000 1.129 38 I CB 1.174 39.020 38.000 -0.257 0.000 1.288 38 I HN 0.627 nan 8.210 nan 0.000 0.444 39 C N 7.473 126.595 119.300 -0.296 0.000 2.293 39 C HA 0.441 4.901 4.460 0.000 0.000 0.323 39 C C -0.282 174.561 174.990 -0.246 0.000 1.240 39 C CA -0.661 58.253 59.018 -0.174 0.000 1.497 39 C CB -0.198 27.494 27.740 -0.079 0.000 2.171 39 C HN 0.524 nan 8.230 nan 0.000 0.465 40 F N 3.806 123.759 119.950 0.006 0.000 2.438 40 F HA 0.419 4.946 4.527 0.000 0.000 0.360 40 F C 0.254 176.064 175.800 0.016 0.000 1.118 40 F CA -0.399 57.598 58.000 -0.005 0.000 1.164 40 F CB 0.417 39.395 39.000 -0.036 0.000 1.131 40 F HN 0.318 nan 8.300 nan 0.000 0.527 41 L N 3.873 125.217 121.223 0.202 0.000 2.287 41 L HA 0.685 5.025 4.340 0.000 0.000 0.287 41 L C 0.035 177.020 176.870 0.191 0.000 1.022 41 L CA -0.518 54.445 54.840 0.205 0.000 0.814 41 L CB 1.201 43.437 42.059 0.296 0.000 1.217 41 L HN 0.571 nan 8.230 nan 0.000 0.420 42 G N 5.779 114.652 108.800 0.122 0.000 2.415 42 G HA2 0.538 4.498 3.960 0.000 0.000 0.317 42 G HA3 0.538 4.498 3.960 0.000 0.000 0.317 42 G C -0.778 174.437 174.900 0.525 0.000 1.152 42 G CA -0.419 44.745 45.100 0.107 0.000 0.956 42 G HN 0.530 nan 8.290 nan 0.000 0.458 43 I N 1.688 122.646 120.570 0.647 0.000 2.337 43 I HA 0.266 4.436 4.170 0.000 0.000 0.291 43 I C 0.611 176.981 176.117 0.422 0.000 1.046 43 I CA -1.323 60.318 61.300 0.567 0.000 1.324 43 I CB 0.476 38.765 38.000 0.480 0.000 1.409 43 I HN 0.415 nan 8.210 nan 0.000 0.494 44 H N 6.571 125.655 119.070 0.023 0.000 2.562 44 H HA 0.178 4.734 4.556 -0.000 0.000 0.352 44 H C 0.979 176.147 175.328 -0.268 0.000 1.125 44 H CA -0.180 55.537 56.048 -0.551 0.000 1.379 44 H CB 1.505 30.971 29.762 -0.494 0.000 1.464 44 H HN 0.833 nan 8.280 nan 0.000 0.563 45 K N 2.118 122.282 120.400 -0.394 0.000 2.044 45 K HA -0.200 4.120 4.320 0.000 0.000 0.210 45 K C 1.207 177.854 176.600 0.079 0.000 1.049 45 K CA 1.820 58.030 56.287 -0.129 0.000 0.927 45 K CB -0.523 31.862 32.500 -0.190 0.000 0.713 45 K HN 0.572 nan 8.250 nan 0.000 0.443 46 N N 2.093 121.036 118.700 0.406 0.000 2.375 46 N HA 0.024 4.764 4.740 0.000 0.000 0.220 46 N C -0.668 174.904 175.510 0.103 0.000 1.170 46 N CA 0.054 53.209 53.050 0.174 0.000 0.833 46 N CB -0.360 38.182 38.487 0.092 0.000 1.069 46 N HN 0.252 nan 8.380 nan 0.000 0.479 47 D N 0.459 120.895 120.400 0.060 0.000 2.350 47 D HA 0.212 4.852 4.640 0.000 0.000 0.249 47 D C 0.932 177.227 176.300 -0.008 0.000 1.119 47 D CA 0.343 54.349 54.000 0.009 0.000 0.886 47 D CB 1.527 42.252 40.800 -0.124 0.000 1.195 47 D HN 0.522 nan 8.370 nan 0.000 0.437 48 T N -0.158 114.488 114.554 0.154 0.000 2.944 48 T HA 0.125 4.475 4.350 0.000 0.000 0.284 48 T C 1.022 176.006 174.700 0.474 0.000 1.010 48 T CA -0.895 61.356 62.100 0.251 0.000 1.025 48 T CB 0.927 69.901 68.868 0.177 0.000 1.079 48 T HN 0.561 nan 8.240 nan 0.000 0.516 49 W N 1.293 122.781 121.300 0.312 0.000 2.525 49 W HA 0.000 4.660 4.660 -0.000 0.000 0.259 49 W C 1.866 178.475 176.519 0.151 0.000 1.253 49 W CA 1.338 58.839 57.345 0.259 0.000 1.262 49 W CB -0.421 29.128 29.460 0.147 0.000 1.122 49 W HN 1.036 nan 8.180 nan 0.000 0.607 50 E N 0.808 121.088 120.200 0.134 0.000 2.107 50 E HA -0.221 4.129 4.350 0.000 0.000 0.191 50 E C 1.417 178.000 176.600 -0.028 0.000 0.982 50 E CA 1.653 58.058 56.400 0.009 0.000 0.809 50 E CB -0.943 28.798 29.700 0.069 0.000 0.756 50 E HN 0.263 nan 8.360 nan 0.000 0.459 51 D N 0.240 120.674 120.400 0.058 0.000 2.104 51 D HA -0.103 4.537 4.640 0.000 0.000 0.194 51 D C 2.344 178.651 176.300 0.011 0.000 0.994 51 D CA 1.796 55.842 54.000 0.077 0.000 0.830 51 D CB -0.430 40.465 40.800 0.159 0.000 0.959 51 D HN 0.473 nan 8.370 nan 0.000 0.452 52 A N 1.220 123.983 122.820 -0.094 0.000 1.883 52 A HA -0.170 4.150 4.320 0.000 0.000 0.217 52 A C 2.493 179.749 177.584 -0.546 0.000 1.186 52 A CA 1.086 52.890 52.037 -0.389 0.000 0.624 52 A CB -0.940 17.505 19.000 -0.926 0.000 0.822 52 A HN 0.199 nan 8.150 nan 0.000 0.444 53 L N -2.261 118.549 121.223 -0.687 0.000 2.013 53 L HA -0.254 4.086 4.340 0.000 0.000 0.212 53 L C 2.617 179.328 176.870 -0.265 0.000 1.073 53 L CA 2.156 56.685 54.840 -0.518 0.000 0.753 53 L CB -0.723 41.094 42.059 -0.403 0.000 0.890 53 L HN 0.603 nan 8.230 nan 0.000 0.432 54 Y N 0.604 120.760 120.300 -0.239 0.000 2.128 54 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 54 Y C 2.510 178.324 175.900 -0.145 0.000 1.154 54 Y CA 1.583 59.592 58.100 -0.152 0.000 1.149 54 Y CB -0.020 38.382 38.460 -0.098 0.000 0.976 54 Y HN -0.018 nan 8.280 nan 0.000 0.505 55 I N 0.607 121.154 120.570 -0.038 0.000 2.076 55 I HA -0.352 3.818 4.170 0.000 0.000 0.237 55 I C 2.442 178.456 176.117 -0.172 0.000 1.059 55 I CA 1.890 63.149 61.300 -0.068 0.000 1.317 55 I CB -1.559 36.456 38.000 0.026 0.000 1.037 55 I HN 0.305 nan 8.210 nan 0.000 0.398 56 I N 0.615 120.974 120.570 -0.351 0.000 2.367 56 I HA -0.381 3.789 4.170 0.000 0.000 0.256 56 I C 3.047 178.920 176.117 -0.407 0.000 1.132 56 I CA 1.934 62.804 61.300 -0.717 0.000 1.397 56 I CB -0.894 36.509 38.000 -0.995 0.000 1.074 56 I HN 0.317 nan 8.210 nan 0.000 0.435 57 R N 1.179 121.481 120.500 -0.329 0.000 2.048 57 R HA 0.052 4.392 4.340 0.000 0.000 0.224 57 R C 2.609 178.763 176.300 -0.244 0.000 1.163 57 R CA 1.664 57.598 56.100 -0.276 0.000 0.956 57 R CB -1.446 28.670 30.300 -0.307 0.000 0.849 57 R HN 0.390 nan 8.270 nan 0.000 0.435 58 K N 0.016 120.205 120.400 -0.352 0.000 2.063 58 K HA -0.099 4.221 4.320 0.000 0.000 0.208 58 K C 2.453 178.989 176.600 -0.107 0.000 1.048 58 K CA 1.577 57.701 56.287 -0.271 0.000 0.928 58 K CB -1.803 30.478 32.500 -0.365 0.000 0.713 58 K HN 0.584 nan 8.250 nan 0.000 0.442 59 C N -0.137 119.134 119.300 -0.048 0.000 2.413 59 C HA 0.070 4.530 4.460 0.000 0.000 0.277 59 C C 2.426 177.488 174.990 0.120 0.000 1.265 59 C CA 0.963 60.033 59.018 0.087 0.000 1.752 59 C CB -0.646 27.250 27.740 0.260 0.000 1.998 59 C HN 0.655 nan 8.230 nan 0.000 0.489 60 L N 0.143 121.411 121.223 0.074 0.000 2.592 60 L HA 0.111 4.451 4.340 0.000 0.000 0.227 60 L C 1.672 178.520 176.870 -0.037 0.000 1.127 60 L CA 0.592 55.447 54.840 0.024 0.000 0.884 60 L CB -0.329 41.718 42.059 -0.018 0.000 1.065 60 L HN 0.483 nan 8.230 nan 0.000 0.457 61 N N -1.045 117.640 118.700 -0.024 0.000 2.325 61 N HA 0.190 4.930 4.740 0.000 0.000 0.220 61 N C 0.459 175.974 175.510 0.009 0.000 1.176 61 N CA -0.147 52.885 53.050 -0.031 0.000 0.861 61 N CB 1.048 39.490 38.487 -0.075 0.000 1.230 61 N HN 0.109 nan 8.380 nan 0.000 0.479 62 L N 2.486 123.716 121.223 0.012 0.000 2.525 62 L HA 0.041 4.381 4.340 0.000 0.000 0.278 62 L C 0.554 177.487 176.870 0.105 0.000 1.218 62 L CA 0.350 55.207 54.840 0.029 0.000 0.878 62 L CB 0.260 42.321 42.059 0.002 0.000 1.127 62 L HN -0.147 nan 8.230 nan 0.000 0.492 63 R N 4.796 125.370 120.500 0.124 0.000 2.893 63 R HA 0.172 4.513 4.340 0.000 0.000 0.243 63 R C 0.253 176.720 176.300 0.279 0.000 1.481 63 R CA -0.029 56.192 56.100 0.202 0.000 1.250 63 R CB -0.041 30.362 30.300 0.173 0.000 1.213 63 R HN 0.585 nan 8.270 nan 0.000 0.609 64 L N 0.954 122.306 121.223 0.215 0.000 2.700 64 L HA 0.287 4.627 4.340 0.000 0.000 0.234 64 L C 0.049 176.716 176.870 -0.337 0.000 1.156 64 L CA -0.199 54.644 54.840 0.005 0.000 0.946 64 L CB 0.054 41.911 42.059 -0.337 0.000 1.216 64 L HN 0.410 nan 8.230 nan 0.000 0.493 65 W N -0.144 121.168 121.300 0.019 0.000 2.950 65 W HA 0.366 5.026 4.660 0.000 0.000 0.340 65 W C -0.196 176.240 176.519 -0.137 0.000 1.139 65 W CA -0.777 56.519 57.345 -0.083 0.000 1.188 65 W CB 1.641 31.097 29.460 -0.008 0.000 1.426 65 W HN -0.105 nan 8.180 nan 0.000 0.531 66 N N 1.491 120.210 118.700 0.031 0.000 2.431 66 N HA 0.420 5.160 4.740 0.000 0.000 0.289 66 N C -0.459 175.059 175.510 0.013 0.000 1.277 66 N CA -0.093 52.924 53.050 -0.054 0.000 0.972 66 N CB 0.541 38.944 38.487 -0.140 0.000 1.143 66 N HN 0.375 nan 8.380 nan 0.000 0.578 71 T N -1.953 112.610 114.554 0.016 0.000 2.922 71 T HA 0.401 4.751 4.350 0.000 0.000 0.285 71 T C -0.159 174.588 174.700 0.079 0.000 1.005 71 T CA -0.478 61.578 62.100 -0.074 0.000 1.061 71 T CB -0.012 68.796 68.868 -0.100 0.000 1.007 71 T HN 0.728 nan 8.240 nan 0.000 0.502 72 W N 0.893 122.209 121.300 0.026 0.000 6.190 72 W HA -0.140 4.521 4.660 0.000 0.000 0.423 72 W C 0.347 176.888 176.519 0.036 0.000 1.680 72 W CA 0.547 57.902 57.345 0.017 0.000 1.036 72 W CB -1.772 27.685 29.460 -0.005 0.000 2.908 72 W HN 0.899 nan 8.180 nan 0.000 1.429 73 D N -0.268 120.245 120.400 0.187 0.000 2.995 73 D HA 0.165 4.805 4.640 0.000 0.000 0.289 73 D C 1.303 177.682 176.300 0.130 0.000 1.116 73 D CA 1.782 55.863 54.000 0.134 0.000 0.994 73 D CB 0.319 41.166 40.800 0.080 0.000 1.209 73 D HN 0.062 nan 8.370 nan 0.000 0.458 74 K N 0.410 120.906 120.400 0.160 0.000 2.156 74 K HA 0.621 4.941 4.320 0.000 0.000 0.254 74 K C -0.011 176.756 176.600 0.279 0.000 0.950 74 K CA -0.689 55.679 56.287 0.136 0.000 0.849 74 K CB 0.637 33.159 32.500 0.036 0.000 1.100 74 K HN 0.405 nan 8.250 nan 0.000 0.434 75 N N -0.523 118.291 118.700 0.189 0.000 2.476 75 N HA 0.234 4.974 4.740 0.000 0.000 0.287 75 N C 0.901 176.525 175.510 0.190 0.000 1.262 75 N CA -0.092 53.136 53.050 0.297 0.000 0.980 75 N CB 0.905 39.475 38.487 0.138 0.000 1.163 75 N HN 0.291 nan 8.380 nan 0.000 0.592 76 V N -0.179 119.921 119.914 0.310 0.000 2.343 76 V HA -0.189 3.931 4.120 0.000 0.000 0.247 76 V C 2.097 178.078 176.094 -0.188 0.000 1.051 76 V CA 1.800 64.116 62.300 0.027 0.000 1.036 76 V CB -0.773 31.218 31.823 0.279 0.000 0.654 76 V HN 0.683 nan 8.190 nan 0.000 0.451 77 K N -0.399 119.838 120.400 -0.272 0.000 2.032 77 K HA -0.202 4.119 4.320 0.000 0.000 0.209 77 K C 1.946 178.420 176.600 -0.210 0.000 1.048 77 K CA 1.993 58.026 56.287 -0.425 0.000 0.927 77 K CB -0.445 31.777 32.500 -0.463 0.000 0.712 77 K HN 0.586 nan 8.250 nan 0.000 0.441 78 D N 0.893 121.181 120.400 -0.187 0.000 2.116 78 D HA -0.188 4.452 4.640 0.000 0.000 0.193 78 D C 1.743 177.890 176.300 -0.256 0.000 0.998 78 D CA 1.205 55.104 54.000 -0.169 0.000 0.836 78 D CB -0.113 40.611 40.800 -0.127 0.000 0.951 78 D HN 0.216 nan 8.370 nan 0.000 0.449 79 L N 0.328 121.277 121.223 -0.455 0.000 2.599 79 L HA 0.052 4.392 4.340 0.000 0.000 0.230 79 L C 0.588 177.066 176.870 -0.653 0.000 1.141 79 L CA -0.054 54.335 54.840 -0.750 0.000 0.877 79 L CB -0.443 40.730 42.059 -1.476 0.000 1.009 79 L HN 0.089 nan 8.230 nan 0.000 0.447 80 N N 0.050 118.582 118.700 -0.281 0.000 2.738 80 N HA -0.226 4.514 4.740 0.000 0.000 0.249 80 N C -0.722 174.847 175.510 0.099 0.000 1.047 80 N CA 0.347 53.383 53.050 -0.023 0.000 0.707 80 N CB -0.432 38.033 38.487 -0.037 0.000 0.937 80 N HN 0.190 nan 8.380 nan 0.000 0.545 81 Y N 0.651 120.955 120.300 0.007 0.000 2.565 81 Y HA 0.454 5.004 4.550 -0.000 0.000 0.325 81 Y C 1.066 177.028 175.900 0.103 0.000 1.221 81 Y CA -0.750 57.329 58.100 -0.034 0.000 1.316 81 Y CB 0.677 39.011 38.460 -0.210 0.000 1.404 81 Y HN 0.046 nan 8.280 nan 0.000 0.527 82 E N 0.198 120.522 120.200 0.207 0.000 2.232 82 E HA 0.607 4.957 4.350 0.000 0.000 0.265 82 E C -1.517 175.162 176.600 0.131 0.000 1.001 82 E CA -0.690 55.788 56.400 0.130 0.000 0.870 82 E CB 1.434 31.145 29.700 0.019 0.000 1.175 82 E HN 0.229 nan 8.360 nan 0.000 0.407 83 L N 1.468 122.735 121.223 0.073 0.000 2.362 83 L HA 0.451 4.791 4.340 0.000 0.000 0.271 83 L C -1.332 175.478 176.870 -0.101 0.000 1.002 83 L CA -0.750 54.082 54.840 -0.013 0.000 0.818 83 L CB 1.345 43.364 42.059 -0.067 0.000 1.298 83 L HN 0.329 nan 8.230 nan 0.000 0.420 84 L N 4.041 125.183 121.223 -0.134 0.000 2.319 84 L HA 0.630 4.970 4.340 0.000 0.000 0.281 84 L C -1.074 175.667 176.870 -0.215 0.000 1.005 84 L CA -0.215 54.530 54.840 -0.158 0.000 0.828 84 L CB 0.979 42.954 42.059 -0.141 0.000 1.227 84 L HN 0.295 nan 8.230 nan 0.000 0.415 85 I N 6.392 126.846 120.570 -0.192 0.000 2.336 85 I HA 0.443 4.613 4.170 0.000 0.000 0.292 85 I C -0.350 175.772 176.117 0.008 0.000 0.991 85 I CA -0.630 60.581 61.300 -0.148 0.000 1.227 85 I CB 1.477 39.349 38.000 -0.213 0.000 1.366 85 I HN 0.267 nan 8.210 nan 0.000 0.466 86 V N 4.829 124.721 119.914 -0.037 0.000 2.483 86 V HA 0.248 4.368 4.120 0.000 0.000 0.297 86 V C 0.352 176.463 176.094 0.029 0.000 1.027 86 V CA -0.670 61.611 62.300 -0.032 0.000 0.855 86 V CB 2.051 33.775 31.823 -0.164 0.000 0.995 86 V HN 0.866 nan 8.190 nan 0.000 0.424 87 S N 3.932 119.555 115.700 -0.129 0.000 2.516 87 S HA 0.298 4.768 4.470 0.000 0.000 0.282 87 S C -0.313 174.213 174.600 -0.123 0.000 1.286 87 S CA 0.035 58.114 58.200 -0.201 0.000 1.066 87 S CB 0.425 63.170 63.200 -0.759 0.000 0.884 87 S HN 0.751 nan 8.310 nan 0.000 0.491 88 Q N 4.631 124.432 119.800 0.003 0.000 2.589 88 Q HA 0.323 4.663 4.340 0.000 0.000 0.245 88 Q C -0.140 175.816 176.000 -0.074 0.000 0.931 88 Q CA -0.560 55.213 55.803 -0.050 0.000 0.730 88 Q CB 0.254 29.009 28.738 0.027 0.000 1.315 88 Q HN 0.761 nan 8.270 nan 0.000 0.469 89 F N 0.710 120.581 119.950 -0.132 0.000 2.558 89 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 89 F C 1.430 177.154 175.800 -0.126 0.000 1.119 89 F CA 0.844 58.810 58.000 -0.057 0.000 1.451 89 F CB -0.338 38.606 39.000 -0.093 0.000 1.091 89 F HN 0.430 nan 8.300 nan 0.000 0.563 90 T N -1.152 112.747 114.554 -1.092 0.000 3.051 90 T HA -0.051 4.299 4.350 0.000 0.000 0.269 90 T C 1.731 176.316 174.700 -0.192 0.000 1.127 90 T CA 1.013 62.627 62.100 -0.810 0.000 1.107 90 T CB -0.815 67.594 68.868 -0.765 0.000 0.898 90 T HN 0.502 nan 8.240 nan 0.000 0.517 91 L N -0.592 120.484 121.223 -0.246 0.000 2.017 91 L HA 0.053 4.393 4.340 0.000 0.000 0.208 91 L C 1.903 178.676 176.870 -0.161 0.000 1.073 91 L CA 1.266 55.956 54.840 -0.249 0.000 0.745 91 L CB -0.616 41.198 42.059 -0.408 0.000 0.894 91 L HN 0.223 nan 8.230 nan 0.000 0.432 92 F N 0.535 120.590 119.950 0.176 0.000 2.802 92 F HA 0.087 4.614 4.527 0.000 0.000 0.302 92 F C 1.737 177.715 175.800 0.298 0.000 1.211 92 F CA -0.418 57.714 58.000 0.220 0.000 1.431 92 F CB -1.327 37.791 39.000 0.197 0.000 1.114 92 F HN -0.088 nan 8.300 nan 0.000 0.567 93 G N 1.438 110.528 108.800 0.482 0.000 2.363 93 G HA2 -0.122 3.838 3.960 0.000 0.000 0.285 93 G HA3 -0.122 3.838 3.960 0.000 0.000 0.285 93 G C 0.200 175.134 174.900 0.057 0.000 1.084 93 G CA -0.329 44.970 45.100 0.332 0.000 1.216 93 G HN 0.066 nan 8.290 nan 0.000 0.429 94 N N 1.304 119.987 118.700 -0.028 0.000 2.475 94 N HA 0.161 4.901 4.740 0.000 0.000 0.267 94 N C 1.072 176.525 175.510 -0.096 0.000 1.169 94 N CA 0.409 53.441 53.050 -0.031 0.000 0.947 94 N CB 1.105 39.582 38.487 -0.016 0.000 1.061 94 N HN 0.508 nan 8.380 nan 0.000 0.466 95 T N -1.231 113.289 114.554 -0.055 0.000 3.460 95 T HA 0.252 4.602 4.350 0.000 0.000 0.304 95 T C 1.082 175.758 174.700 -0.041 0.000 0.991 95 T CA -0.098 61.964 62.100 -0.063 0.000 0.975 95 T CB -0.025 68.809 68.868 -0.057 0.000 1.196 95 T HN 0.389 nan 8.240 nan 0.000 0.490 96 K N 1.380 121.762 120.400 -0.030 0.000 2.186 96 K HA 0.455 4.775 4.320 0.000 0.000 0.202 96 K C 2.097 178.684 176.600 -0.022 0.000 1.052 96 K CA 1.248 57.523 56.287 -0.020 0.000 0.965 96 K CB -1.103 31.392 32.500 -0.007 0.000 0.746 96 K HN 0.796 nan 8.250 nan 0.000 0.457 97 K N 0.671 121.053 120.400 -0.029 0.000 2.046 97 K HA 0.364 4.684 4.320 0.000 0.000 0.197 97 K C 1.663 178.246 176.600 -0.029 0.000 1.038 97 K CA 0.759 57.029 56.287 -0.028 0.000 1.022 97 K CB -1.533 30.946 32.500 -0.035 0.000 1.283 97 K HN 0.769 nan 8.250 nan 0.000 0.496 98 G N -0.109 108.671 108.800 -0.033 0.000 2.651 98 G HA2 0.277 4.237 3.960 0.000 0.000 0.260 98 G HA3 0.277 4.237 3.960 0.000 0.000 0.260 98 G C 0.011 174.891 174.900 -0.033 0.000 1.216 98 G CA -0.228 44.855 45.100 -0.029 0.000 0.913 98 G HN 0.554 nan 8.290 nan 0.000 0.535 99 N N -0.018 118.666 118.700 -0.027 0.000 2.683 99 N HA 0.090 4.830 4.740 0.000 0.000 0.256 99 N C 0.008 175.501 175.510 -0.029 0.000 1.270 99 N CA 0.392 53.426 53.050 -0.027 0.000 0.954 99 N CB 0.018 38.492 38.487 -0.020 0.000 1.289 99 N HN 0.578 nan 8.380 nan 0.000 0.508 100 K N -0.263 120.112 120.400 -0.042 0.000 2.501 100 K HA 0.491 4.811 4.320 0.000 0.000 0.252 100 K C -2.885 173.656 176.600 -0.099 0.000 0.934 100 K CA -1.381 54.876 56.287 -0.049 0.000 0.797 100 K CB 2.100 34.580 32.500 -0.033 0.000 1.270 100 K HN -0.212 nan 8.250 nan 0.000 0.431 101 P HA 0.284 nan 4.420 nan 0.000 0.312 101 P C -1.345 175.676 177.300 -0.465 0.000 1.307 101 P CA -0.073 62.832 63.100 -0.325 0.000 0.738 101 P CB 0.315 31.770 31.700 -0.409 0.000 1.422 102 D N -1.651 118.262 120.400 -0.812 0.000 2.301 102 D HA 0.096 4.736 4.640 0.000 0.000 0.187 102 D C -1.813 174.178 176.300 -0.515 0.000 1.264 102 D CA -0.319 53.364 54.000 -0.529 0.000 0.849 102 D CB -0.551 40.115 40.800 -0.223 0.000 1.828 102 D HN 0.048 nan 8.370 nan 0.000 0.526 103 F N 2.170 122.202 119.950 0.137 0.000 2.975 103 F HA 0.320 4.848 4.527 0.001 0.000 0.311 103 F C 2.129 177.995 175.800 0.110 0.000 1.239 103 F CA 0.081 58.196 58.000 0.193 0.000 1.282 103 F CB -0.431 38.790 39.000 0.368 0.000 1.071 103 F HN 0.665 nan 8.300 nan 0.000 0.516 104 H N -0.233 118.919 119.070 0.137 0.000 2.428 104 H HA 0.064 4.620 4.556 0.000 0.000 0.296 104 H C 1.812 177.130 175.328 -0.016 0.000 1.062 104 H CA 1.739 57.822 56.048 0.058 0.000 1.350 104 H CB -0.306 29.468 29.762 0.021 0.000 1.403 104 H HN 0.366 nan 8.280 nan 0.000 0.533 105 L N 0.920 122.104 121.223 -0.065 0.000 2.599 105 L HA 0.311 4.651 4.340 0.000 0.000 0.230 105 L C 1.755 178.286 176.870 -0.565 0.000 1.141 105 L CA 0.557 55.180 54.840 -0.361 0.000 0.877 105 L CB 0.097 41.899 42.059 -0.429 0.000 1.009 105 L HN 0.588 nan 8.230 nan 0.000 0.447 106 A N 0.763 123.486 122.820 -0.162 0.000 2.350 106 A HA 0.212 4.532 4.320 0.000 0.000 0.293 106 A C 0.460 178.006 177.584 -0.063 0.000 1.231 106 A CA -0.419 51.599 52.037 -0.032 0.000 0.883 106 A CB -0.149 19.049 19.000 0.330 0.000 1.133 106 A HN 0.234 nan 8.150 nan 0.000 0.533 107 K N 2.567 122.904 120.400 -0.104 0.000 2.473 107 K HA 0.230 4.550 4.320 0.000 0.000 0.277 107 K C 0.524 177.133 176.600 0.015 0.000 1.052 107 K CA 0.924 57.182 56.287 -0.049 0.000 1.114 107 K CB 0.138 32.617 32.500 -0.034 0.000 0.869 107 K HN 0.815 nan 8.250 nan 0.000 0.481 108 E N 5.249 125.446 120.200 -0.005 0.000 2.415 108 E HA 0.059 4.409 4.350 0.000 0.000 0.263 108 E C -1.931 174.687 176.600 0.030 0.000 0.995 108 E CA -1.375 55.023 56.400 -0.003 0.000 0.915 108 E CB -0.387 29.306 29.700 -0.012 0.000 0.951 108 E HN 0.623 nan 8.360 nan 0.000 0.449 109 P HA -0.333 nan 4.420 nan 0.000 0.214 109 P C 0.926 178.237 177.300 0.018 0.000 1.099 109 P CA 2.037 65.203 63.100 0.110 0.000 0.976 109 P CB 0.116 31.866 31.700 0.084 0.000 0.774 110 N N -0.765 117.925 118.700 -0.016 0.000 2.132 110 N HA -0.186 4.554 4.740 0.000 0.000 0.191 110 N C 1.653 177.145 175.510 -0.030 0.000 1.015 110 N CA 1.478 54.499 53.050 -0.049 0.000 0.864 110 N CB -0.749 37.722 38.487 -0.027 0.000 1.006 110 N HN 0.455 nan 8.380 nan 0.000 0.430 111 E N 0.362 120.568 120.200 0.009 0.000 2.051 111 E HA 0.064 4.414 4.350 0.000 0.000 0.189 111 E C 2.070 178.730 176.600 0.100 0.000 0.979 111 E CA 0.872 57.297 56.400 0.042 0.000 0.803 111 E CB -0.135 29.583 29.700 0.030 0.000 0.761 111 E HN 0.346 nan 8.360 nan 0.000 0.451 112 A N 1.538 124.429 122.820 0.118 0.000 1.892 112 A HA -0.230 4.090 4.320 0.000 0.000 0.218 112 A C 2.221 179.958 177.584 0.254 0.000 1.188 112 A CA 1.529 53.720 52.037 0.256 0.000 0.631 112 A CB -0.782 18.413 19.000 0.326 0.000 0.822 112 A HN 0.278 nan 8.150 nan 0.000 0.447 113 L N 0.238 121.368 121.223 -0.154 0.000 2.043 113 L HA -0.196 4.144 4.340 0.000 0.000 0.212 113 L C 2.233 179.063 176.870 -0.067 0.000 1.075 113 L CA 2.152 56.625 54.840 -0.611 0.000 0.752 113 L CB -0.481 41.031 42.059 -0.911 0.000 0.891 113 L HN 0.500 nan 8.230 nan 0.000 0.432 114 I N -1.751 118.835 120.570 0.028 0.000 2.163 114 I HA -0.281 3.889 4.170 0.000 0.000 0.240 114 I C 2.435 178.680 176.117 0.215 0.000 1.081 114 I CA 1.633 62.991 61.300 0.097 0.000 1.353 114 I CB -0.716 37.331 38.000 0.078 0.000 1.054 114 I HN 0.239 nan 8.210 nan 0.000 0.407 115 F N 1.208 121.248 119.950 0.150 0.000 2.087 115 F HA -0.382 4.146 4.527 0.001 0.000 0.299 115 F C 2.699 178.686 175.800 0.312 0.000 1.100 115 F CA 2.061 60.205 58.000 0.241 0.000 1.226 115 F CB -0.437 38.719 39.000 0.260 0.000 0.983 115 F HN 0.023 nan 8.300 nan 0.000 0.479 116 Y N 1.476 121.980 120.300 0.340 0.000 2.070 116 Y HA -0.334 4.216 4.550 0.000 0.000 0.280 116 Y C 2.420 178.431 175.900 0.186 0.000 1.148 116 Y CA 2.302 60.578 58.100 0.293 0.000 1.125 116 Y CB -0.944 37.779 38.460 0.438 0.000 0.975 116 Y HN 0.039 nan 8.280 nan 0.000 0.492 117 N N 0.396 119.216 118.700 0.200 0.000 2.149 117 N HA -0.222 4.518 4.740 0.000 0.000 0.188 117 N C 2.036 177.551 175.510 0.009 0.000 1.019 117 N CA 2.125 55.217 53.050 0.070 0.000 0.857 117 N CB -0.503 38.047 38.487 0.104 0.000 0.997 117 N HN 0.585 nan 8.380 nan 0.000 0.426 118 K N 1.541 121.954 120.400 0.022 0.000 2.057 118 K HA -0.019 4.301 4.320 0.000 0.000 0.207 118 K C 2.145 178.837 176.600 0.152 0.000 1.049 118 K CA 1.070 57.359 56.287 0.004 0.000 0.931 118 K CB -0.972 31.458 32.500 -0.117 0.000 0.714 118 K HN 0.180 nan 8.250 nan 0.000 0.440 119 I N 0.575 121.201 120.570 0.094 0.000 2.127 119 I HA -0.253 3.917 4.170 0.000 0.000 0.241 119 I C 2.357 178.540 176.117 0.111 0.000 1.075 119 I CA 1.112 62.430 61.300 0.031 0.000 1.334 119 I CB -0.315 37.626 38.000 -0.099 0.000 1.040 119 I HN 0.208 nan 8.210 nan 0.000 0.405 120 I N 0.658 121.229 120.570 0.003 0.000 2.264 120 I HA -0.307 3.863 4.170 0.000 0.000 0.248 120 I C 2.204 178.397 176.117 0.127 0.000 1.111 120 I CA 1.695 63.030 61.300 0.057 0.000 1.382 120 I CB -1.389 36.531 38.000 -0.133 0.000 1.060 120 I HN 0.295 nan 8.210 nan 0.000 0.418 121 D N 0.486 120.935 120.400 0.082 0.000 2.097 121 D HA -0.218 4.422 4.640 0.000 0.000 0.195 121 D C 2.084 178.450 176.300 0.110 0.000 0.989 121 D CA 1.260 55.307 54.000 0.079 0.000 0.827 121 D CB -0.086 40.740 40.800 0.043 0.000 0.966 121 D HN 0.281 nan 8.370 nan 0.000 0.456 122 E N 0.221 120.502 120.200 0.136 0.000 2.070 122 E HA -0.184 4.166 4.350 0.000 0.000 0.197 122 E C 1.990 178.613 176.600 0.037 0.000 1.004 122 E CA 0.910 57.369 56.400 0.098 0.000 0.805 122 E CB -0.563 29.211 29.700 0.123 0.000 0.744 122 E HN 0.179 nan 8.360 nan 0.000 0.451 123 F N 1.287 121.252 119.950 0.024 0.000 2.063 123 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 123 F C 2.207 178.054 175.800 0.077 0.000 1.109 123 F CA 1.996 60.017 58.000 0.036 0.000 1.212 123 F CB -0.332 38.675 39.000 0.012 0.000 0.973 123 F HN 0.063 nan 8.300 nan 0.000 0.480 124 K N 0.050 120.598 120.400 0.247 0.000 2.057 124 K HA -0.167 4.153 4.320 0.000 0.000 0.207 124 K C 2.003 178.673 176.600 0.116 0.000 1.049 124 K CA 1.279 57.651 56.287 0.141 0.000 0.931 124 K CB -0.361 32.184 32.500 0.075 0.000 0.714 124 K HN 0.299 nan 8.250 nan 0.000 0.440 125 K N 1.424 121.883 120.400 0.099 0.000 1.978 125 K HA -0.187 4.133 4.320 0.000 0.000 0.214 125 K C 2.338 178.991 176.600 0.087 0.000 1.049 125 K CA 1.590 57.921 56.287 0.074 0.000 0.939 125 K CB -0.146 32.390 32.500 0.060 0.000 0.721 125 K HN 0.211 nan 8.250 nan 0.000 0.441 126 Q N -0.959 118.891 119.800 0.084 0.000 2.135 126 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 126 Q C 1.393 177.490 176.000 0.162 0.000 0.981 126 Q CA 1.475 57.322 55.803 0.073 0.000 0.856 126 Q CB -0.025 28.711 28.738 -0.003 0.000 0.902 126 Q HN 0.311 nan 8.270 nan 0.000 0.425 127 Y N -0.091 120.241 120.300 0.054 0.000 2.744 127 Y HA 0.307 4.857 4.550 -0.000 0.000 0.150 127 Y C -0.162 175.764 175.900 0.043 0.000 0.892 127 Y CA -0.501 57.633 58.100 0.058 0.000 1.598 127 Y CB 0.184 38.705 38.460 0.101 0.000 1.096 127 Y HN -0.051 nan 8.280 nan 0.000 0.405 128 N N 0.744 119.391 118.700 -0.087 0.000 2.336 128 N HA 0.144 4.884 4.740 0.000 0.000 0.290 128 N C -0.150 175.245 175.510 -0.191 0.000 1.058 128 N CA -0.224 52.689 53.050 -0.227 0.000 0.865 128 N CB 1.185 39.414 38.487 -0.430 0.000 1.581 128 N HN 0.426 nan 8.380 nan 0.000 0.480 129 D N 1.238 121.583 120.400 -0.091 0.000 2.203 129 D HA -0.192 4.448 4.640 0.000 0.000 0.199 129 D C 0.063 176.308 176.300 -0.091 0.000 0.997 129 D CA 1.324 55.287 54.000 -0.061 0.000 0.863 129 D CB 0.352 41.131 40.800 -0.036 0.000 0.928 129 D HN 0.653 nan 8.370 nan 0.000 0.458 130 D N -1.085 119.234 120.400 -0.136 0.000 2.350 130 D HA -0.008 4.632 4.640 0.000 0.000 0.213 130 D C 1.428 177.634 176.300 -0.158 0.000 1.031 130 D CA 0.348 54.274 54.000 -0.122 0.000 0.861 130 D CB 0.311 41.047 40.800 -0.107 0.000 0.926 130 D HN -0.049 nan 8.370 nan 0.000 0.520 131 K N -0.219 120.027 120.400 -0.257 0.000 2.354 131 K HA 0.157 4.477 4.320 0.000 0.000 0.194 131 K C 0.149 176.674 176.600 -0.126 0.000 1.045 131 K CA -0.007 56.118 56.287 -0.269 0.000 1.026 131 K CB 1.290 33.363 32.500 -0.711 0.000 0.866 131 K HN 0.126 nan 8.250 nan 0.000 0.530 132 I N 2.559 123.067 120.570 -0.103 0.000 2.331 132 I HA 0.210 4.380 4.170 0.000 0.000 0.292 132 I C 0.200 176.272 176.117 -0.075 0.000 0.998 132 I CA -0.604 60.648 61.300 -0.080 0.000 1.267 132 I CB 0.930 38.901 38.000 -0.048 0.000 1.386 132 I HN -0.207 nan 8.210 nan 0.000 0.476 133 K N 7.004 127.353 120.400 -0.086 0.000 2.385 133 K HA 0.752 5.072 4.320 0.000 0.000 0.248 133 K C -0.461 176.110 176.600 -0.049 0.000 0.955 133 K CA -0.614 55.640 56.287 -0.055 0.000 0.816 133 K CB 3.233 35.701 32.500 -0.052 0.000 1.250 133 K HN 0.652 nan 8.250 nan 0.000 0.434 134 I N -3.255 117.315 120.570 0.000 0.000 3.466 134 I HA 0.740 4.910 4.170 0.000 0.000 0.311 134 I C 0.194 176.340 176.117 0.048 0.000 1.155 134 I CA -1.124 60.211 61.300 0.057 0.000 0.959 134 I CB 1.907 40.005 38.000 0.164 0.000 1.332 134 I HN 0.527 nan 8.210 nan 0.000 0.483 135 G N 0.507 109.349 108.800 0.070 0.000 2.671 135 G HA2 0.456 4.416 3.960 0.000 0.000 0.275 135 G HA3 0.456 4.416 3.960 0.000 0.000 0.275 135 G C -1.290 173.648 174.900 0.062 0.000 1.368 135 G CA -0.820 44.296 45.100 0.027 0.000 1.044 135 G HN 0.742 nan 8.290 nan 0.000 0.543 136 K N 0.266 120.689 120.400 0.038 0.000 2.292 136 K HA 0.301 4.621 4.320 0.000 0.000 0.270 136 K C -0.597 176.047 176.600 0.073 0.000 1.062 136 K CA -0.634 55.699 56.287 0.076 0.000 0.916 136 K CB 0.293 32.833 32.500 0.066 0.000 1.166 136 K HN 0.297 nan 8.250 nan 0.000 0.458 137 F N 3.216 123.143 119.950 -0.039 0.000 2.623 137 F HA -0.050 4.477 4.527 -0.000 0.000 0.386 137 F C 1.511 177.283 175.800 -0.046 0.000 1.068 137 F CA 2.194 60.136 58.000 -0.096 0.000 1.265 137 F CB 0.486 39.426 39.000 -0.101 0.000 1.026 137 F HN 0.951 nan 8.300 nan 0.000 0.568 138 G N 2.926 111.580 108.800 -0.242 0.000 2.205 138 G HA2 -0.389 3.571 3.960 0.000 0.000 0.269 138 G HA3 -0.389 3.571 3.960 0.000 0.000 0.269 138 G C 0.045 174.965 174.900 0.033 0.000 0.977 138 G CA 0.525 45.612 45.100 -0.022 0.000 0.652 138 G HN 0.700 nan 8.290 nan 0.000 0.539 139 N N -0.830 117.890 118.700 0.033 0.000 2.495 139 N HA 0.492 5.232 4.740 0.000 0.000 0.280 139 N C -0.161 175.389 175.510 0.066 0.000 1.168 139 N CA -0.646 52.446 53.050 0.070 0.000 0.978 139 N CB 0.473 39.007 38.487 0.078 0.000 1.191 139 N HN 0.309 nan 8.380 nan 0.000 0.497 140 Y N 1.287 121.592 120.300 0.009 0.000 2.496 140 Y HA 0.240 4.789 4.550 -0.000 0.000 0.334 140 Y C -0.310 175.594 175.900 0.007 0.000 1.080 140 Y CA 0.081 58.185 58.100 0.008 0.000 1.355 140 Y CB 0.235 38.702 38.460 0.012 0.000 1.193 140 Y HN 0.376 nan 8.280 nan 0.000 0.523 141 M N 4.873 124.123 119.600 -0.583 0.000 2.724 141 M HA 0.308 4.788 4.480 0.000 0.000 0.310 141 M C -1.165 174.800 176.300 -0.558 0.000 1.217 141 M CA -0.911 54.159 55.300 -0.383 0.000 0.894 141 M CB 2.076 34.556 32.600 -0.201 0.000 1.719 141 M HN 0.720 nan 8.290 nan 0.000 0.479 142 N N 1.128 119.702 118.700 -0.211 0.000 2.519 142 N HA 0.528 5.268 4.740 0.000 0.000 0.286 142 N C -1.954 173.524 175.510 -0.053 0.000 1.079 142 N CA -0.308 52.675 53.050 -0.113 0.000 0.878 142 N CB 1.124 39.629 38.487 0.031 0.000 1.375 142 N HN 0.509 nan 8.380 nan 0.000 0.514 143 I N 1.497 122.043 120.570 -0.040 0.000 2.362 143 I HA 0.330 4.500 4.170 0.000 0.000 0.289 143 I C -0.685 175.439 176.117 0.011 0.000 0.994 143 I CA -0.862 60.433 61.300 -0.008 0.000 1.158 143 I CB 1.597 39.606 38.000 0.015 0.000 1.315 143 I HN 0.322 nan 8.210 nan 0.000 0.451 144 D N 6.589 126.992 120.400 0.005 0.000 2.428 144 D HA 0.292 4.932 4.640 0.000 0.000 0.221 144 D C -0.318 175.987 176.300 0.009 0.000 1.123 144 D CA -0.019 53.986 54.000 0.010 0.000 0.869 144 D CB 1.792 42.595 40.800 0.006 0.000 1.032 144 D HN 0.074 nan 8.370 nan 0.000 0.506 145 V N 2.234 122.161 119.914 0.022 0.000 2.472 145 V HA 0.326 4.446 4.120 0.000 0.000 0.290 145 V C 0.672 176.777 176.094 0.018 0.000 1.037 145 V CA -0.442 61.872 62.300 0.024 0.000 0.908 145 V CB 1.929 33.786 31.823 0.058 0.000 0.985 145 V HN 0.389 nan 8.190 nan 0.000 0.454 146 T N 4.726 119.286 114.554 0.010 0.000 2.929 146 T HA 0.268 4.618 4.350 0.000 0.000 0.331 146 T C 0.146 174.854 174.700 0.014 0.000 1.120 146 T CA -0.411 61.694 62.100 0.009 0.000 0.973 146 T CB -0.393 68.475 68.868 0.000 0.000 1.036 146 T HN 0.584 nan 8.240 nan 0.000 0.502 147 N N 3.184 121.896 118.700 0.020 0.000 2.483 147 N HA 0.026 4.766 4.740 0.000 0.000 0.264 147 N C -0.437 175.083 175.510 0.017 0.000 1.197 147 N CA 0.039 53.103 53.050 0.023 0.000 0.927 147 N CB 0.959 39.461 38.487 0.026 0.000 1.065 147 N HN 0.521 nan 8.380 nan 0.000 0.461 148 D N 1.872 122.283 120.400 0.018 0.000 2.505 148 D HA 0.408 5.048 4.640 0.000 0.000 0.242 148 D C 0.691 176.986 176.300 -0.007 0.000 1.136 148 D CA -0.349 53.662 54.000 0.018 0.000 0.954 148 D CB -0.148 40.684 40.800 0.054 0.000 1.002 148 D HN 0.766 nan 8.370 nan 0.000 0.512 149 G N 3.621 112.418 108.800 -0.006 0.000 3.400 149 G HA2 -0.056 3.904 3.960 0.000 0.000 0.111 149 G HA3 -0.056 3.904 3.960 0.000 0.000 0.111 149 G C -1.913 172.989 174.900 0.003 0.000 2.370 149 G CA -0.444 44.649 45.100 -0.013 0.000 1.153 149 G HN 0.502 nan 8.290 nan 0.000 0.329 150 P HA 0.704 nan 4.420 nan 0.000 0.276 150 P C -1.050 176.263 177.300 0.023 0.000 1.261 150 P CA -0.517 62.591 63.100 0.013 0.000 0.800 150 P CB 1.805 33.516 31.700 0.019 0.000 1.066 151 V N 0.418 120.342 119.914 0.017 0.000 2.447 151 V HA 0.347 4.467 4.120 0.000 0.000 0.292 151 V C -0.527 175.589 176.094 0.036 0.000 1.021 151 V CA -0.430 61.898 62.300 0.047 0.000 0.850 151 V CB 1.541 33.374 31.823 0.016 0.000 1.005 151 V HN 0.623 nan 8.190 nan 0.000 0.426 152 T N 6.188 120.770 114.554 0.048 0.000 2.792 152 T HA 0.665 5.015 4.350 0.000 0.000 0.280 152 T C -0.553 174.177 174.700 0.051 0.000 0.990 152 T CA -0.412 61.718 62.100 0.050 0.000 0.960 152 T CB 1.519 70.413 68.868 0.044 0.000 0.939 152 T HN 0.255 nan 8.240 nan 0.000 0.439 153 I N 3.342 123.950 120.570 0.064 0.000 2.465 153 I HA 0.408 4.578 4.170 0.000 0.000 0.291 153 I C -0.864 175.329 176.117 0.126 0.000 1.014 153 I CA -1.370 59.967 61.300 0.061 0.000 1.093 153 I CB 1.688 39.697 38.000 0.014 0.000 1.267 153 I HN 0.692 nan 8.210 nan 0.000 0.431 154 Y N 7.060 127.359 120.300 -0.002 0.000 2.393 154 Y HA 0.719 5.269 4.550 -0.000 0.000 0.341 154 Y C -0.969 174.943 175.900 0.020 0.000 0.988 154 Y CA -0.734 57.370 58.100 0.006 0.000 1.078 154 Y CB 1.493 39.949 38.460 -0.008 0.000 1.203 154 Y HN 0.427 nan 8.280 nan 0.000 0.453 155 I N 5.491 125.633 120.570 -0.713 0.000 2.619 155 I HA 0.261 4.431 4.170 0.000 0.000 0.292 155 I C -1.580 174.123 176.117 -0.690 0.000 1.100 155 I CA -0.821 60.176 61.300 -0.504 0.000 1.043 155 I CB 2.144 40.055 38.000 -0.148 0.000 1.239 155 I HN 0.543 nan 8.210 nan 0.000 0.420 156 D N 3.512 123.664 120.400 -0.413 0.000 2.469 156 D HA 0.164 4.804 4.640 0.000 0.000 0.251 156 D C 0.782 177.016 176.300 -0.111 0.000 1.173 156 D CA -0.291 53.573 54.000 -0.226 0.000 0.882 156 D CB 1.704 42.471 40.800 -0.055 0.000 1.129 156 D HN 0.641 nan 8.370 nan 0.000 0.549 157 T N 0.856 115.338 114.554 -0.120 0.000 3.215 157 T HA -0.048 4.302 4.350 0.000 0.000 0.254 157 T C 0.589 175.285 174.700 -0.008 0.000 1.149 157 T CA 0.492 62.509 62.100 -0.139 0.000 1.042 157 T CB -0.256 68.547 68.868 -0.109 0.000 0.966 157 T HN 0.268 nan 8.240 nan 0.000 0.534 158 H N 1.660 120.693 119.070 -0.061 0.000 2.640 158 H HA 0.465 5.021 4.556 -0.000 0.000 0.312 158 H C -0.430 174.867 175.328 -0.053 0.000 1.110 158 H CA -0.996 55.009 56.048 -0.071 0.000 1.098 158 H CB -0.337 29.384 29.762 -0.069 0.000 1.485 158 H HN 0.512 nan 8.280 nan 0.000 0.526 159 D N 0.000 120.418 120.400 0.030 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 159 D CB 0.000 40.802 40.800 0.003 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683