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 3ieb_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFWP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.036 0.000 1.109 2 T CA 0.000 62.134 62.100 0.056 0.000 1.349 2 T CB 0.000 68.882 68.868 0.023 0.000 0.612 3 K N 3.811 124.231 120.400 0.034 0.000 2.412 3 K HA 0.420 4.740 4.320 -0.000 0.000 0.281 3 K C -1.988 174.519 176.600 -0.154 0.000 1.027 3 K CA -1.107 55.170 56.287 -0.018 0.000 0.989 3 K CB 0.400 32.927 32.500 0.045 0.000 0.935 3 K HN 0.398 nan 8.250 nan 0.000 0.475 7 Q N 5.738 125.573 119.800 0.059 0.000 2.353 7 Q HA 0.723 5.063 4.340 -0.000 0.000 0.268 7 Q C -1.701 174.316 176.000 0.028 0.000 1.045 7 Q CA -0.610 55.212 55.803 0.032 0.000 0.811 7 Q CB 3.206 31.971 28.738 0.044 0.000 1.305 7 Q HN 0.714 nan 8.270 nan 0.000 0.447 8 I N 2.679 123.245 120.570 -0.006 0.000 2.359 8 I HA 0.616 4.786 4.170 -0.000 0.000 0.294 8 I C -0.936 175.176 176.117 -0.009 0.000 0.987 8 I CA -0.598 60.697 61.300 -0.007 0.000 1.225 8 I CB 1.348 39.322 38.000 -0.044 0.000 1.366 8 I HN 0.821 nan 8.210 nan 0.000 0.466 9 A N 8.421 131.248 122.820 0.012 0.000 2.252 9 A HA 0.568 4.888 4.320 -0.000 0.000 0.309 9 A C -0.749 176.839 177.584 0.008 0.000 1.285 9 A CA -0.552 51.494 52.037 0.015 0.000 0.900 9 A CB 0.273 19.298 19.000 0.040 0.000 1.157 9 A HN 0.728 nan 8.150 nan 0.000 0.536 10 L N 2.920 124.139 121.223 -0.007 0.000 2.261 10 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 10 L C -0.190 176.682 176.870 0.003 0.000 1.059 10 L CA -0.232 54.603 54.840 -0.008 0.000 0.816 10 L CB 0.933 42.978 42.059 -0.023 0.000 1.191 10 L HN 0.665 nan 8.230 nan 0.000 0.431 11 D N 2.002 122.411 120.400 0.014 0.000 2.571 11 D HA 0.086 4.726 4.640 -0.000 0.000 0.239 11 D C 0.175 176.488 176.300 0.021 0.000 1.267 11 D CA -0.225 53.787 54.000 0.021 0.000 0.823 11 D CB 0.711 41.530 40.800 0.032 0.000 1.056 11 D HN 0.513 nan 8.370 nan 0.000 0.494 12 Q N 0.416 120.225 119.800 0.015 0.000 2.386 12 Q HA 0.026 4.366 4.340 -0.000 0.000 0.282 12 Q C 1.517 177.527 176.000 0.017 0.000 1.050 12 Q CA 0.545 56.356 55.803 0.014 0.000 0.918 12 Q CB 0.536 29.280 28.738 0.009 0.000 1.266 12 Q HN 0.092 nan 8.270 nan 0.000 0.423 13 T N -1.983 112.582 114.554 0.018 0.000 3.144 13 T HA 0.122 4.472 4.350 -0.000 0.000 0.249 13 T C 0.101 174.812 174.700 0.017 0.000 1.089 13 T CA -0.195 61.917 62.100 0.021 0.000 0.989 13 T CB -0.386 68.494 68.868 0.020 0.000 0.992 13 T HN 0.650 nan 8.240 nan 0.000 0.540 14 N N -0.037 118.671 118.700 0.012 0.000 2.396 14 N HA 0.228 4.968 4.740 -0.000 0.000 0.275 14 N C 0.131 175.644 175.510 0.006 0.000 1.218 14 N CA -0.818 52.237 53.050 0.009 0.000 0.812 14 N CB 1.893 40.385 38.487 0.007 0.000 1.592 14 N HN -0.050 nan 8.380 nan 0.000 0.480 15 L N 1.540 122.764 121.223 0.003 0.000 2.141 15 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 15 L C 2.049 178.920 176.870 0.001 0.000 1.094 15 L CA 2.071 56.911 54.840 -0.000 0.000 0.763 15 L CB -0.918 41.138 42.059 -0.005 0.000 0.908 15 L HN 0.782 nan 8.230 nan 0.000 0.437 16 T N -0.426 114.129 114.554 0.001 0.000 2.708 16 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 16 T C 1.439 176.142 174.700 0.005 0.000 1.037 16 T CA 1.681 63.782 62.100 0.002 0.000 1.146 16 T CB -0.298 68.571 68.868 0.002 0.000 0.865 16 T HN 0.374 nan 8.240 nan 0.000 0.435 17 D N 1.198 121.602 120.400 0.006 0.000 2.144 17 D HA 0.040 4.680 4.640 -0.000 0.000 0.200 17 D C 2.330 178.633 176.300 0.006 0.000 0.978 17 D CA 1.101 55.105 54.000 0.007 0.000 0.833 17 D CB -0.474 40.331 40.800 0.008 0.000 0.961 17 D HN 0.403 nan 8.370 nan 0.000 0.470 18 A N 0.931 123.753 122.820 0.004 0.000 1.898 18 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 18 A C 2.475 180.061 177.584 0.003 0.000 1.181 18 A CA 1.938 53.974 52.037 -0.000 0.000 0.620 18 A CB -0.865 18.133 19.000 -0.002 0.000 0.819 18 A HN 0.227 nan 8.150 nan 0.000 0.442 19 V N -2.283 117.638 119.914 0.012 0.000 2.427 19 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 19 V C 2.484 178.598 176.094 0.033 0.000 1.051 19 V CA 1.875 64.192 62.300 0.029 0.000 1.048 19 V CB -1.459 30.376 31.823 0.020 0.000 0.666 19 V HN 0.506 nan 8.190 nan 0.000 0.456 20 A N 0.423 123.254 122.820 0.018 0.000 1.877 20 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 20 A C 2.392 179.981 177.584 0.008 0.000 1.186 20 A CA 2.261 54.307 52.037 0.016 0.000 0.620 20 A CB -0.916 18.092 19.000 0.013 0.000 0.822 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 V N -0.191 119.722 119.914 -0.002 0.000 2.358 21 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 21 V C 3.053 179.109 176.094 -0.064 0.000 1.047 21 V CA 1.775 64.064 62.300 -0.019 0.000 1.035 21 V CB -1.183 30.632 31.823 -0.015 0.000 0.658 21 V HN 0.615 nan 8.190 nan 0.000 0.452 22 A N -0.559 122.220 122.820 -0.068 0.000 1.908 22 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 22 A C 2.569 180.029 177.584 -0.208 0.000 1.181 22 A CA 2.367 54.303 52.037 -0.170 0.000 0.627 22 A CB -0.866 18.075 19.000 -0.098 0.000 0.818 22 A HN 0.489 nan 8.150 nan 0.000 0.445 23 S N -0.364 115.339 115.700 0.006 0.000 2.368 23 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 23 S C 1.920 176.506 174.600 -0.024 0.000 1.030 23 S CA 1.680 59.918 58.200 0.063 0.000 0.999 23 S CB -0.639 62.604 63.200 0.072 0.000 0.844 23 S HN 0.728 nan 8.310 nan 0.000 0.459 24 N N -0.022 118.658 118.700 -0.034 0.000 2.331 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 24 N C 1.548 177.014 175.510 -0.073 0.000 1.019 24 N CA 1.416 54.461 53.050 -0.008 0.000 0.881 24 N CB 0.137 38.639 38.487 0.026 0.000 0.972 24 N HN 0.510 nan 8.380 nan 0.000 0.435 25 V N -3.027 116.734 119.914 -0.256 0.000 3.644 25 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 25 V C 1.961 177.601 176.094 -0.757 0.000 1.277 25 V CA 0.538 62.443 62.300 -0.658 0.000 1.096 25 V CB 0.025 31.546 31.823 -0.503 0.000 0.828 25 V HN 0.044 nan 8.190 nan 0.000 0.446 26 A N 2.318 124.852 122.820 -0.477 0.000 1.948 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 26 A C 2.498 180.017 177.584 -0.110 0.000 1.177 26 A CA 2.613 54.382 52.037 -0.446 0.000 0.636 26 A CB -0.997 17.666 19.000 -0.563 0.000 0.815 26 A HN 1.049 nan 8.150 nan 0.000 0.449 27 S N -1.240 114.405 115.700 -0.092 0.000 2.481 27 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 27 S C 1.184 175.849 174.600 0.110 0.000 0.996 27 S CA 1.031 59.266 58.200 0.058 0.000 0.942 27 S CB -0.577 62.690 63.200 0.111 0.000 0.768 27 S HN 1.042 nan 8.310 nan 0.000 0.520 28 Y N -1.157 119.168 120.300 0.043 0.000 2.675 28 Y HA 0.760 5.309 4.550 -0.000 0.000 0.248 28 Y C -0.331 175.589 175.900 0.033 0.000 1.161 28 Y CA -1.149 56.969 58.100 0.030 0.000 1.203 28 Y CB 0.037 38.508 38.460 0.018 0.000 1.262 28 Y HN 0.054 nan 8.280 nan 0.000 0.544 29 V N 1.782 121.621 119.914 -0.124 0.000 2.680 29 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 29 V C -0.100 176.014 176.094 0.034 0.000 1.052 29 V CA -0.541 61.728 62.300 -0.053 0.000 0.908 29 V CB 2.140 33.857 31.823 -0.176 0.000 1.001 29 V HN 0.240 nan 8.190 nan 0.000 0.431 30 D N 1.785 122.188 120.400 0.006 0.000 2.216 30 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 30 D C 0.219 176.492 176.300 -0.045 0.000 0.960 30 D CA 1.190 55.153 54.000 -0.062 0.000 0.861 30 D CB 0.908 41.676 40.800 -0.052 0.000 0.985 30 D HN 0.316 nan 8.370 nan 0.000 0.493 31 V N 1.765 121.666 119.914 -0.021 0.000 2.588 31 V HA 0.381 4.501 4.120 -0.000 0.000 0.304 31 V C -0.171 175.886 176.094 -0.062 0.000 1.042 31 V CA -0.722 61.528 62.300 -0.084 0.000 0.877 31 V CB 2.571 34.318 31.823 -0.126 0.000 0.996 31 V HN -0.094 nan 8.190 nan 0.000 0.425 32 I N 3.636 124.149 120.570 -0.094 0.000 2.362 32 I HA 0.458 4.627 4.170 -0.000 0.000 0.289 32 I C -0.004 176.060 176.117 -0.089 0.000 0.994 32 I CA -0.223 61.005 61.300 -0.121 0.000 1.158 32 I CB 1.639 39.517 38.000 -0.204 0.000 1.315 32 I HN 0.721 nan 8.210 nan 0.000 0.451 33 E N 6.203 126.368 120.200 -0.059 0.000 2.151 33 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 33 E C -1.286 175.293 176.600 -0.034 0.000 0.936 33 E CA -0.732 55.648 56.400 -0.033 0.000 0.777 33 E CB 1.790 31.490 29.700 -0.000 0.000 1.108 33 E HN 0.346 nan 8.360 nan 0.000 0.401 34 V N 4.898 124.788 119.914 -0.040 0.000 2.387 34 V HA 0.244 4.364 4.120 -0.000 0.000 0.260 34 V C 0.947 177.015 176.094 -0.043 0.000 1.054 34 V CA 0.105 62.378 62.300 -0.044 0.000 0.967 34 V CB 0.520 32.308 31.823 -0.058 0.000 1.036 34 V HN 0.765 nan 8.190 nan 0.000 0.481 35 G N 3.618 112.403 108.800 -0.026 0.000 2.606 35 G HA2 0.246 4.206 3.960 -0.000 0.000 0.252 35 G HA3 0.246 4.206 3.960 -0.000 0.000 0.252 35 G C 1.073 175.949 174.900 -0.040 0.000 1.206 35 G CA 0.127 45.218 45.100 -0.014 0.000 0.861 35 G HN 0.658 nan 8.290 nan 0.000 0.561 36 T N 1.476 116.008 114.554 -0.037 0.000 2.737 36 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 36 T C 2.419 177.128 174.700 0.014 0.000 1.040 36 T CA 1.400 63.456 62.100 -0.073 0.000 1.142 36 T CB -0.210 68.652 68.868 -0.010 0.000 0.861 36 T HN 0.398 nan 8.240 nan 0.000 0.456 37 I N 0.436 121.044 120.570 0.063 0.000 2.163 37 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 37 I C 2.311 178.469 176.117 0.069 0.000 1.085 37 I CA 0.980 62.337 61.300 0.094 0.000 1.347 37 I CB -0.355 37.682 38.000 0.062 0.000 1.044 37 I HN 0.165 nan 8.210 nan 0.000 0.408 38 L N 0.942 122.178 121.223 0.021 0.000 2.056 38 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 38 L C 2.497 179.357 176.870 -0.017 0.000 1.078 38 L CA 2.060 56.904 54.840 0.005 0.000 0.749 38 L CB -0.829 41.225 42.059 -0.009 0.000 0.901 38 L HN 0.187 nan 8.230 nan 0.000 0.433 39 A N -1.001 121.773 122.820 -0.076 0.000 1.902 39 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 39 A C 2.070 179.567 177.584 -0.145 0.000 1.181 39 A CA 1.867 53.808 52.037 -0.160 0.000 0.623 39 A CB -1.015 17.811 19.000 -0.289 0.000 0.818 39 A HN 0.445 nan 8.150 nan 0.000 0.443 40 F N 0.043 119.976 119.950 -0.028 0.000 2.259 40 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 40 F C 2.704 178.491 175.800 -0.022 0.000 1.088 40 F CA 0.403 58.386 58.000 -0.027 0.000 1.358 40 F CB -0.604 38.378 39.000 -0.030 0.000 1.040 40 F HN 0.261 nan 8.300 nan 0.000 0.505 41 A N -0.543 122.365 122.820 0.147 0.000 1.898 41 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 41 A C 2.018 179.633 177.584 0.053 0.000 1.181 41 A CA 1.751 53.838 52.037 0.083 0.000 0.620 41 A CB -0.246 18.785 19.000 0.052 0.000 0.819 41 A HN 0.278 nan 8.150 nan 0.000 0.442 42 E N -1.878 118.341 120.200 0.032 0.000 2.541 42 E HA 0.324 4.674 4.350 -0.000 0.000 0.219 42 E C 0.954 177.554 176.600 -0.000 0.000 0.922 42 E CA 0.612 57.019 56.400 0.011 0.000 1.095 42 E CB 0.525 30.224 29.700 -0.001 0.000 1.112 42 E HN 0.703 nan 8.360 nan 0.000 0.516 46 A N 1.496 124.299 122.820 -0.028 0.000 1.877 46 A HA -0.037 4.282 4.320 -0.000 0.000 0.216 46 A C 1.959 179.529 177.584 -0.024 0.000 1.186 46 A CA 1.946 53.968 52.037 -0.025 0.000 0.620 46 A CB -0.602 18.379 19.000 -0.031 0.000 0.822 46 A HN 0.089 nan 8.150 nan 0.000 0.443 47 V N 1.074 120.967 119.914 -0.034 0.000 2.261 47 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 47 V C 2.996 179.084 176.094 -0.010 0.000 1.047 47 V CA 2.483 64.765 62.300 -0.030 0.000 1.015 47 V CB -1.109 30.685 31.823 -0.047 0.000 0.642 47 V HN 0.794 nan 8.190 nan 0.000 0.446 48 S N -0.599 115.095 115.700 -0.011 0.000 2.402 48 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 48 S C 1.894 176.503 174.600 0.015 0.000 1.021 48 S CA 1.763 59.964 58.200 0.002 0.000 0.974 48 S CB -0.757 62.438 63.200 -0.009 0.000 0.800 48 S HN 0.586 nan 8.310 nan 0.000 0.484 49 T N 3.019 117.573 114.554 -0.000 0.000 2.737 49 T HA 0.147 4.497 4.350 -0.000 0.000 0.265 49 T C 1.722 176.441 174.700 0.032 0.000 1.038 49 T CA 1.336 63.440 62.100 0.007 0.000 1.144 49 T CB -0.500 68.361 68.868 -0.012 0.000 0.866 49 T HN 0.295 nan 8.240 nan 0.000 0.434 50 L N 0.580 121.818 121.223 0.026 0.000 2.093 50 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 50 L C 2.783 179.680 176.870 0.045 0.000 1.085 50 L CA 1.017 55.888 54.840 0.052 0.000 0.755 50 L CB -0.380 41.711 42.059 0.053 0.000 0.904 50 L HN 0.121 nan 8.230 nan 0.000 0.435 51 R N -0.201 120.321 120.500 0.037 0.000 2.073 51 R HA -0.244 4.095 4.340 -0.000 0.000 0.234 51 R C 2.354 178.669 176.300 0.026 0.000 1.134 51 R CA 1.925 58.045 56.100 0.034 0.000 0.952 51 R CB -0.575 29.745 30.300 0.033 0.000 0.850 51 R HN 0.401 nan 8.270 nan 0.000 0.433 52 H N 0.062 119.098 119.070 -0.056 0.000 2.321 52 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 52 H C 1.331 176.575 175.328 -0.141 0.000 1.087 52 H CA 2.260 58.263 56.048 -0.076 0.000 1.319 52 H CB -0.133 29.589 29.762 -0.067 0.000 1.379 52 H HN 0.305 nan 8.280 nan 0.000 0.501 53 N N -0.083 118.509 118.700 -0.181 0.000 2.309 53 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 53 N C -0.120 174.917 175.510 -0.789 0.000 1.018 53 N CA 0.995 53.738 53.050 -0.511 0.000 0.876 53 N CB 0.132 38.261 38.487 -0.596 0.000 0.972 53 N HN 0.527 nan 8.380 nan 0.000 0.434 54 H N -0.893 118.123 119.070 -0.091 0.000 2.379 54 H HA 0.222 4.778 4.556 -0.000 0.000 0.229 54 H C -1.696 173.625 175.328 -0.012 0.000 1.423 54 H CA -1.340 54.663 56.048 -0.074 0.000 1.375 54 H CB 1.411 31.057 29.762 -0.193 0.000 1.592 54 H HN 0.123 nan 8.280 nan 0.000 0.507 55 P HA -0.069 nan 4.420 nan 0.000 0.223 55 P C 0.806 178.125 177.300 0.031 0.000 1.151 55 P CA 0.832 63.934 63.100 0.003 0.000 0.787 55 P CB 0.636 32.307 31.700 -0.049 0.000 0.788 56 N N -1.435 117.311 118.700 0.076 0.000 2.236 56 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 56 N C 0.085 175.567 175.510 -0.047 0.000 1.114 56 N CA 0.157 53.213 53.050 0.011 0.000 0.859 56 N CB -0.188 38.291 38.487 -0.014 0.000 0.982 56 N HN 0.333 nan 8.380 nan 0.000 0.493 57 H N 0.116 119.152 119.070 -0.058 0.000 2.482 57 H HA 0.378 4.934 4.556 -0.000 0.000 0.344 57 H C 0.400 175.626 175.328 -0.169 0.000 1.151 57 H CA -0.396 55.584 56.048 -0.113 0.000 1.300 57 H CB 1.345 31.034 29.762 -0.122 0.000 1.494 57 H HN -0.092 nan 8.280 nan 0.000 0.542 58 I N 2.725 123.187 120.570 -0.180 0.000 2.556 58 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 58 I C -0.455 175.472 176.117 -0.317 0.000 1.114 58 I CA 0.125 61.194 61.300 -0.386 0.000 1.418 58 I CB 0.262 37.828 38.000 -0.722 0.000 1.394 58 I HN 0.171 nan 8.210 nan 0.000 0.552 59 L N 8.266 129.309 121.223 -0.301 0.000 2.356 59 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 59 L C -0.731 176.040 176.870 -0.166 0.000 0.996 59 L CA -0.387 54.348 54.840 -0.175 0.000 0.822 59 L CB 1.740 43.750 42.059 -0.082 0.000 1.256 59 L HN 0.273 nan 8.230 nan 0.000 0.413 60 V N 3.983 123.839 119.914 -0.096 0.000 2.459 60 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 60 V C -0.457 175.624 176.094 -0.022 0.000 1.029 60 V CA -0.659 61.644 62.300 0.005 0.000 0.874 60 V CB 1.585 33.451 31.823 0.073 0.000 0.985 60 V HN 0.912 nan 8.190 nan 0.000 0.438 61 C N 4.820 124.097 119.300 -0.038 0.000 2.239 61 C HA 0.537 4.997 4.460 -0.000 0.000 0.323 61 C C 0.116 175.050 174.990 -0.093 0.000 1.205 61 C CA -0.537 58.427 59.018 -0.090 0.000 1.584 61 C CB -0.473 27.181 27.740 -0.143 0.000 2.201 61 C HN 1.004 nan 8.230 nan 0.000 0.475 65 T N 1.060 115.565 114.554 -0.082 0.000 2.800 65 T HA -0.054 4.296 4.350 -0.000 0.000 0.283 65 T C 1.144 175.821 174.700 -0.037 0.000 0.999 65 T CA 0.872 62.937 62.100 -0.058 0.000 1.176 65 T CB 0.686 69.515 68.868 -0.065 0.000 0.973 65 T HN 0.174 nan 8.240 nan 0.000 0.519 66 T N 1.899 116.444 114.554 -0.014 0.000 3.000 66 T HA 0.173 4.523 4.350 -0.000 0.000 0.248 66 T C 0.379 175.093 174.700 0.024 0.000 1.034 66 T CA 0.012 62.115 62.100 0.004 0.000 1.060 66 T CB 0.298 69.169 68.868 0.004 0.000 0.983 66 T HN 0.636 nan 8.240 nan 0.000 0.482 67 D N -1.588 118.823 120.400 0.018 0.000 2.692 67 D HA 0.438 5.078 4.640 -0.000 0.000 0.290 67 D C 0.173 176.482 176.300 0.015 0.000 1.281 67 D CA 0.533 54.547 54.000 0.024 0.000 0.804 67 D CB 1.163 41.977 40.800 0.023 0.000 1.331 67 D HN 0.180 nan 8.370 nan 0.000 0.432 68 G N -0.051 108.758 108.800 0.015 0.000 2.221 68 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.265 68 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.265 68 G C 1.005 175.909 174.900 0.008 0.000 1.041 68 G CA 1.138 46.244 45.100 0.011 0.000 0.807 68 G HN 0.724 nan 8.290 nan 0.000 0.502 69 G N 0.199 109.008 108.800 0.014 0.000 2.418 69 G HA2 0.167 4.127 3.960 -0.000 0.000 0.217 69 G HA3 0.167 4.127 3.960 -0.000 0.000 0.217 69 G C 2.009 176.922 174.900 0.021 0.000 1.158 69 G CA 2.326 47.433 45.100 0.012 0.000 0.771 69 G HN 1.578 nan 8.290 nan 0.000 0.545 70 A N 0.694 123.532 122.820 0.031 0.000 1.883 70 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 70 A C 2.415 180.019 177.584 0.035 0.000 1.186 70 A CA 1.488 53.550 52.037 0.041 0.000 0.624 70 A CB -0.360 18.662 19.000 0.037 0.000 0.822 70 A HN 0.386 nan 8.150 nan 0.000 0.444 71 I N -0.723 119.859 120.570 0.019 0.000 2.333 71 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 71 I C 2.371 178.486 176.117 -0.003 0.000 1.106 71 I CA 0.759 62.066 61.300 0.013 0.000 1.411 71 I CB -0.236 37.769 38.000 0.008 0.000 1.082 71 I HN 0.262 nan 8.210 nan 0.000 0.420 72 L N -0.147 121.065 121.223 -0.019 0.000 2.056 72 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 72 L C 2.692 179.503 176.870 -0.098 0.000 1.078 72 L CA 1.245 56.051 54.840 -0.057 0.000 0.749 72 L CB -0.476 41.545 42.059 -0.064 0.000 0.901 72 L HN 0.196 nan 8.230 nan 0.000 0.433 73 S N -0.839 114.818 115.700 -0.072 0.000 2.356 73 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 73 S C 1.290 175.872 174.600 -0.030 0.000 1.032 73 S CA 0.674 58.801 58.200 -0.120 0.000 1.005 73 S CB -0.251 62.997 63.200 0.081 0.000 0.867 73 S HN 0.294 nan 8.310 nan 0.000 0.449 77 F N 1.884 121.834 119.950 -0.000 0.000 2.186 77 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 77 F C 2.196 177.997 175.800 0.002 0.000 1.090 77 F CA 1.810 59.813 58.000 0.006 0.000 1.307 77 F CB -0.341 38.667 39.000 0.014 0.000 1.019 77 F HN 0.353 nan 8.300 nan 0.000 0.489 78 E N -0.076 120.223 120.200 0.165 0.000 2.150 78 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 78 E C 2.299 178.932 176.600 0.055 0.000 0.985 78 E CA 0.890 57.346 56.400 0.092 0.000 0.814 78 E CB -0.272 29.465 29.700 0.062 0.000 0.752 78 E HN 0.348 nan 8.360 nan 0.000 0.466 79 A N 0.070 122.909 122.820 0.032 0.000 2.066 79 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 79 A C 1.842 179.439 177.584 0.021 0.000 1.157 79 A CA 1.289 53.331 52.037 0.009 0.000 0.670 79 A CB -0.030 18.957 19.000 -0.022 0.000 0.804 79 A HN 0.378 nan 8.150 nan 0.000 0.453 80 G N -2.793 106.035 108.800 0.047 0.000 2.273 80 G HA2 0.252 4.212 3.960 -0.000 0.000 0.162 80 G HA3 0.252 4.212 3.960 -0.000 0.000 0.162 80 G C 0.373 175.310 174.900 0.063 0.000 1.006 80 G CA 0.007 45.140 45.100 0.056 0.000 0.704 80 G HN 1.399 nan 8.290 nan 0.000 0.487 81 A N 0.616 123.470 122.820 0.057 0.000 2.565 81 A HA 0.461 4.781 4.320 -0.000 0.000 0.237 81 A C 1.200 178.912 177.584 0.214 0.000 1.053 81 A CA 1.180 53.253 52.037 0.060 0.000 0.755 81 A CB 0.261 19.226 19.000 -0.058 0.000 0.980 81 A HN 0.234 nan 8.150 nan 0.000 0.506 82 D N 0.813 121.281 120.400 0.113 0.000 2.201 82 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 82 D C -0.224 176.365 176.300 0.481 0.000 0.961 82 D CA 1.078 55.170 54.000 0.153 0.000 0.861 82 D CB 0.146 40.826 40.800 -0.200 0.000 0.997 82 D HN 0.660 nan 8.370 nan 0.000 0.486 83 W N 1.134 122.532 121.300 0.163 0.000 2.844 83 W HA 0.539 5.199 4.660 -0.000 0.000 0.340 83 W C 0.008 176.533 176.519 0.011 0.000 1.093 83 W CA -1.401 56.019 57.345 0.126 0.000 1.212 83 W CB 0.736 30.220 29.460 0.039 0.000 1.422 83 W HN -0.247 nan 8.180 nan 0.000 0.515 84 I N -0.232 120.449 120.570 0.185 0.000 2.769 84 I HA 0.769 4.939 4.170 -0.000 0.000 0.298 84 I C -0.023 176.077 176.117 -0.028 0.000 1.128 84 I CA -0.914 60.362 61.300 -0.041 0.000 1.031 84 I CB 2.367 40.182 38.000 -0.309 0.000 1.235 84 I HN 0.281 nan 8.210 nan 0.000 0.423 85 T N 2.101 116.619 114.554 -0.060 0.000 2.867 85 T HA 0.772 5.122 4.350 -0.000 0.000 0.282 85 T C -0.460 174.182 174.700 -0.097 0.000 1.000 85 T CA -0.628 61.430 62.100 -0.069 0.000 1.042 85 T CB 1.696 70.541 68.868 -0.039 0.000 0.973 85 T HN 0.517 nan 8.240 nan 0.000 0.465 86 V N 2.342 122.183 119.914 -0.122 0.000 2.638 86 V HA 0.531 4.650 4.120 -0.000 0.000 0.306 86 V C 0.417 176.417 176.094 -0.157 0.000 1.052 86 V CA -1.039 61.183 62.300 -0.129 0.000 0.885 86 V CB 1.956 33.697 31.823 -0.136 0.000 0.999 86 V HN 1.140 nan 8.190 nan 0.000 0.424 87 S N 3.109 118.744 115.700 -0.109 0.000 2.549 87 S HA 0.328 4.797 4.470 -0.000 0.000 0.283 87 S C 1.539 176.071 174.600 -0.114 0.000 1.320 87 S CA 0.193 58.343 58.200 -0.082 0.000 1.058 87 S CB 1.238 64.409 63.200 -0.049 0.000 0.882 87 S HN 1.164 nan 8.310 nan 0.000 0.498 88 A N 4.484 127.234 122.820 -0.117 0.000 2.084 88 A HA -0.025 4.295 4.320 -0.000 0.000 0.221 88 A C 2.126 179.804 177.584 0.156 0.000 1.161 88 A CA 1.923 53.941 52.037 -0.031 0.000 0.653 88 A CB -0.964 18.117 19.000 0.135 0.000 0.802 88 A HN 1.192 nan 8.150 nan 0.000 0.457 89 A N -0.852 122.033 122.820 0.109 0.000 2.218 89 A HA 0.582 4.902 4.320 -0.000 0.000 0.209 89 A C 1.330 178.977 177.584 0.104 0.000 1.168 89 A CA 0.676 52.787 52.037 0.123 0.000 0.804 89 A CB -0.705 18.352 19.000 0.096 0.000 0.834 89 A HN 1.028 nan 8.150 nan 0.000 0.482 90 A N 0.002 122.866 122.820 0.073 0.000 2.498 90 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 90 A C 0.192 177.858 177.584 0.137 0.000 1.068 90 A CA -0.137 51.951 52.037 0.085 0.000 0.766 90 A CB -0.423 18.600 19.000 0.038 0.000 1.003 90 A HN 0.638 nan 8.150 nan 0.000 0.497 91 H N 1.284 120.395 119.070 0.069 0.000 2.897 91 H HA 0.096 4.652 4.556 -0.000 0.000 0.347 91 H C 1.110 176.495 175.328 0.094 0.000 1.068 91 H CA 0.409 56.506 56.048 0.081 0.000 1.426 91 H CB 0.326 30.123 29.762 0.058 0.000 1.410 91 H HN 0.564 nan 8.280 nan 0.000 0.597 92 I N 4.161 124.590 120.570 -0.235 0.000 2.300 92 I HA -0.289 3.881 4.170 -0.000 0.000 0.252 92 I C 2.065 178.253 176.117 0.119 0.000 1.119 92 I CA 2.047 63.330 61.300 -0.027 0.000 1.384 92 I CB -0.753 37.197 38.000 -0.084 0.000 1.062 92 I HN 0.812 nan 8.210 nan 0.000 0.426 93 A N -1.403 121.613 122.820 0.325 0.000 1.930 93 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 93 A C 2.338 180.023 177.584 0.169 0.000 1.175 93 A CA 2.124 54.322 52.037 0.269 0.000 0.627 93 A CB -1.150 18.027 19.000 0.295 0.000 0.815 93 A HN 0.438 nan 8.150 nan 0.000 0.443 94 T N 0.483 115.144 114.554 0.179 0.000 2.737 94 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 94 T C 1.782 176.528 174.700 0.077 0.000 1.038 94 T CA 1.526 63.688 62.100 0.104 0.000 1.144 94 T CB -0.416 68.511 68.868 0.098 0.000 0.866 94 T HN 0.439 nan 8.240 nan 0.000 0.434 95 I N 1.399 122.018 120.570 0.080 0.000 2.208 95 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 95 I C 2.912 179.067 176.117 0.062 0.000 1.097 95 I CA 1.182 62.512 61.300 0.050 0.000 1.363 95 I CB -0.507 37.525 38.000 0.053 0.000 1.051 95 I HN 0.190 nan 8.210 nan 0.000 0.413 96 A N 0.805 123.674 122.820 0.082 0.000 1.902 96 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 96 A C 2.573 180.196 177.584 0.064 0.000 1.181 96 A CA 1.752 53.833 52.037 0.073 0.000 0.623 96 A CB -0.810 18.237 19.000 0.078 0.000 0.818 96 A HN 0.427 nan 8.150 nan 0.000 0.443 97 A N -0.886 121.973 122.820 0.066 0.000 1.908 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 97 A C 2.296 179.920 177.584 0.066 0.000 1.181 97 A CA 1.810 53.883 52.037 0.059 0.000 0.627 97 A CB -1.251 17.781 19.000 0.054 0.000 0.818 97 A HN 0.620 nan 8.150 nan 0.000 0.445 98 C N -1.021 118.320 119.300 0.067 0.000 2.466 98 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 98 C C 2.645 177.704 174.990 0.116 0.000 1.288 98 C CA 1.326 60.398 59.018 0.090 0.000 1.722 98 C CB -0.758 27.017 27.740 0.058 0.000 2.017 98 C HN 0.680 nan 8.230 nan 0.000 0.488 99 K N 2.061 122.507 120.400 0.077 0.000 2.097 99 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 99 K C 1.993 178.620 176.600 0.044 0.000 1.049 99 K CA 1.529 57.852 56.287 0.060 0.000 0.933 99 K CB -0.418 32.109 32.500 0.045 0.000 0.717 99 K HN 0.506 nan 8.250 nan 0.000 0.442 100 K N -0.243 120.185 120.400 0.047 0.000 2.026 100 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 100 K C 1.743 178.357 176.600 0.024 0.000 1.048 100 K CA 1.525 57.830 56.287 0.031 0.000 0.929 100 K CB -0.081 32.440 32.500 0.036 0.000 0.713 100 K HN 0.006 nan 8.250 nan 0.000 0.439 101 V N 1.384 121.333 119.914 0.058 0.000 2.343 101 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 101 V C 2.478 178.555 176.094 -0.028 0.000 1.051 101 V CA 1.965 64.306 62.300 0.069 0.000 1.036 101 V CB -0.775 31.150 31.823 0.170 0.000 0.654 101 V HN 0.528 nan 8.190 nan 0.000 0.451 102 A N 0.025 122.839 122.820 -0.010 0.000 1.883 102 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 102 A C 2.003 179.424 177.584 -0.272 0.000 1.186 102 A CA 2.132 53.980 52.037 -0.315 0.000 0.624 102 A CB -0.673 18.319 19.000 -0.014 0.000 0.822 102 A HN 0.538 nan 8.150 nan 0.000 0.444 103 D N -0.726 119.605 120.400 -0.115 0.000 2.117 103 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 103 D C 1.896 178.138 176.300 -0.096 0.000 0.987 103 D CA 1.409 55.356 54.000 -0.088 0.000 0.829 103 D CB -0.390 40.386 40.800 -0.040 0.000 0.961 103 D HN 0.730 nan 8.370 nan 0.000 0.460 104 E N 0.185 120.334 120.200 -0.085 0.000 2.077 104 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 104 E C 1.409 177.946 176.600 -0.105 0.000 0.989 104 E CA 0.668 57.026 56.400 -0.070 0.000 0.800 104 E CB 0.042 29.719 29.700 -0.039 0.000 0.746 104 E HN 0.251 nan 8.360 nan 0.000 0.452 105 L N 0.393 121.499 121.223 -0.196 0.000 2.741 105 L HA 0.230 4.570 4.340 -0.000 0.000 0.237 105 L C -0.217 176.493 176.870 -0.267 0.000 1.178 105 L CA -0.062 54.646 54.840 -0.219 0.000 0.973 105 L CB -0.283 41.636 42.059 -0.233 0.000 1.255 105 L HN 0.147 nan 8.230 nan 0.000 0.498 106 N N 0.035 118.599 118.700 -0.226 0.000 2.754 106 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 106 N C 0.375 175.771 175.510 -0.189 0.000 1.093 106 N CA 0.346 53.301 53.050 -0.159 0.000 0.699 106 N CB -0.880 37.555 38.487 -0.086 0.000 1.016 106 N HN 0.558 nan 8.380 nan 0.000 0.552 107 G N -0.456 108.112 108.800 -0.386 0.000 2.932 107 G HA2 0.691 4.651 3.960 -0.000 0.000 0.283 107 G HA3 0.691 4.651 3.960 -0.000 0.000 0.283 107 G C -0.861 173.998 174.900 -0.068 0.000 1.336 107 G CA -0.411 44.496 45.100 -0.322 0.000 1.056 107 G HN 0.114 nan 8.290 nan 0.000 0.522 108 E N -0.896 119.445 120.200 0.236 0.000 2.343 108 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 108 E C -0.936 175.770 176.600 0.177 0.000 0.895 108 E CA -0.763 55.710 56.400 0.121 0.000 0.767 108 E CB 2.558 32.210 29.700 -0.080 0.000 1.248 108 E HN 0.103 nan 8.360 nan 0.000 0.440 109 I N 1.895 122.488 120.570 0.039 0.000 2.437 109 I HA 0.241 4.411 4.170 -0.000 0.000 0.298 109 I C -0.067 175.976 176.117 -0.123 0.000 0.984 109 I CA -0.401 60.902 61.300 0.006 0.000 1.214 109 I CB 1.318 39.317 38.000 -0.001 0.000 1.365 109 I HN 0.433 nan 8.210 nan 0.000 0.469 110 Q N 4.893 124.612 119.800 -0.133 0.000 2.356 110 Q HA 0.546 4.886 4.340 -0.000 0.000 0.270 110 Q C -1.055 174.809 176.000 -0.227 0.000 1.058 110 Q CA -0.848 54.836 55.803 -0.198 0.000 0.802 110 Q CB 3.163 31.797 28.738 -0.174 0.000 1.303 110 Q HN 0.352 nan 8.270 nan 0.000 0.444 111 I N 2.278 122.650 120.570 -0.330 0.000 2.325 111 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 111 I C 0.332 176.231 176.117 -0.364 0.000 1.019 111 I CA -0.278 60.719 61.300 -0.506 0.000 1.302 111 I CB 0.841 38.199 38.000 -1.070 0.000 1.401 111 I HN 0.530 nan 8.210 nan 0.000 0.485 112 E N 6.858 126.926 120.200 -0.220 0.000 2.152 112 E HA 0.297 4.646 4.350 -0.000 0.000 0.285 112 E C -0.158 176.409 176.600 -0.055 0.000 1.043 112 E CA -0.395 55.995 56.400 -0.017 0.000 0.839 112 E CB 1.528 31.331 29.700 0.171 0.000 1.069 112 E HN 0.429 nan 8.360 nan 0.000 0.399 113 I N 5.053 125.489 120.570 -0.222 0.000 2.294 113 I HA 0.108 4.278 4.170 -0.000 0.000 0.295 113 I C -0.385 175.428 176.117 -0.507 0.000 1.098 113 I CA 0.086 61.127 61.300 -0.431 0.000 1.277 113 I CB -0.160 37.389 38.000 -0.752 0.000 1.434 113 I HN 0.344 nan 8.210 nan 0.000 0.498 114 Y N 3.664 123.877 120.300 -0.146 0.000 2.605 114 Y HA 0.747 5.297 4.550 -0.000 0.000 0.343 114 Y C 0.804 176.770 175.900 0.109 0.000 1.036 114 Y CA -0.293 57.781 58.100 -0.044 0.000 1.065 114 Y CB 2.011 40.425 38.460 -0.077 0.000 1.288 114 Y HN 0.696 nan 8.280 nan 0.000 0.481 115 G N 1.060 110.035 108.800 0.292 0.000 2.615 115 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 115 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 115 G C -0.806 174.255 174.900 0.268 0.000 1.339 115 G CA -0.460 44.787 45.100 0.244 0.000 0.884 115 G HN 0.802 nan 8.290 nan 0.000 0.559 116 N N 1.888 120.699 118.700 0.185 0.000 3.259 116 N HA 0.258 4.998 4.740 -0.000 0.000 0.308 116 N C 0.747 176.325 175.510 0.113 0.000 1.334 116 N CA -0.123 52.986 53.050 0.098 0.000 1.202 116 N CB 0.058 38.575 38.487 0.049 0.000 1.485 116 N HN 0.613 nan 8.380 nan 0.000 0.549 117 W N 1.380 122.730 121.300 0.083 0.000 2.126 117 W HA 0.338 4.998 4.660 -0.000 0.000 0.346 117 W C 0.047 176.598 176.519 0.054 0.000 1.279 117 W CA -0.436 56.976 57.345 0.113 0.000 1.259 117 W CB 0.012 29.594 29.460 0.203 0.000 1.133 117 W HN 0.033 nan 8.180 nan 0.000 0.592 121 D N 2.148 122.388 120.400 -0.265 0.000 2.123 121 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 121 D C 1.685 177.238 176.300 -1.245 0.000 0.992 121 D CA 1.792 55.503 54.000 -0.482 0.000 0.833 121 D CB -0.016 40.675 40.800 -0.182 0.000 0.954 121 D HN 0.344 nan 8.370 nan 0.000 0.455 122 A N 1.046 123.181 122.820 -1.143 0.000 1.902 122 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 122 A C 2.076 179.322 177.584 -0.563 0.000 1.181 122 A CA 1.495 52.764 52.037 -1.279 0.000 0.623 122 A CB -0.392 18.334 19.000 -0.455 0.000 0.818 122 A HN 0.149 nan 8.150 nan 0.000 0.443 123 K N -0.199 119.997 120.400 -0.340 0.000 2.103 123 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 123 K C 2.221 178.730 176.600 -0.152 0.000 1.048 123 K CA 1.196 57.381 56.287 -0.170 0.000 0.930 123 K CB -0.324 32.105 32.500 -0.119 0.000 0.716 123 K HN 0.452 nan 8.250 nan 0.000 0.444 124 A N 0.882 123.561 122.820 -0.235 0.000 1.930 124 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 124 A C 1.666 179.264 177.584 0.022 0.000 1.175 124 A CA 1.035 53.006 52.037 -0.110 0.000 0.627 124 A CB -0.640 18.296 19.000 -0.107 0.000 0.815 124 A HN 0.362 nan 8.150 nan 0.000 0.443 125 W N -0.208 121.100 121.300 0.013 0.000 2.355 125 W HA -0.063 4.597 4.660 -0.000 0.000 0.309 125 W C 2.170 178.687 176.519 -0.004 0.000 1.206 125 W CA 0.815 58.161 57.345 0.001 0.000 1.284 125 W CB -1.602 27.854 29.460 -0.006 0.000 1.145 125 W HN 0.153 nan 8.180 nan 0.000 0.502 126 V N 1.004 121.018 119.914 0.167 0.000 2.490 126 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 126 V C 1.980 178.109 176.094 0.057 0.000 1.061 126 V CA 2.177 64.532 62.300 0.092 0.000 1.064 126 V CB -0.845 31.006 31.823 0.048 0.000 0.670 126 V HN -0.014 nan 8.190 nan 0.000 0.461 127 D N 0.074 120.500 120.400 0.043 0.000 2.182 127 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 127 D C 1.868 178.195 176.300 0.044 0.000 0.986 127 D CA 1.099 55.118 54.000 0.032 0.000 0.847 127 D CB -0.115 40.697 40.800 0.019 0.000 0.942 127 D HN 0.371 nan 8.370 nan 0.000 0.467 128 L N -0.892 120.373 121.223 0.070 0.000 2.610 128 L HA 0.122 4.461 4.340 -0.000 0.000 0.232 128 L C 1.556 178.455 176.870 0.050 0.000 1.149 128 L CA 0.489 55.369 54.840 0.066 0.000 0.872 128 L CB -0.097 42.017 42.059 0.091 0.000 0.992 128 L HN 0.123 nan 8.230 nan 0.000 0.447 129 G N 0.622 109.449 108.800 0.046 0.000 2.157 129 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.248 129 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.248 129 G C 0.245 175.158 174.900 0.021 0.000 0.979 129 G CA -0.319 44.797 45.100 0.027 0.000 0.650 129 G HN 0.279 nan 8.290 nan 0.000 0.529 130 I N 1.910 122.506 120.570 0.044 0.000 2.471 130 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 130 I C 1.523 177.652 176.117 0.020 0.000 1.079 130 I CA 0.994 62.309 61.300 0.025 0.000 1.398 130 I CB 1.172 39.203 38.000 0.051 0.000 1.403 130 I HN 0.249 nan 8.210 nan 0.000 0.530 131 T N 1.545 116.075 114.554 -0.040 0.000 3.231 131 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 131 T C 0.173 174.809 174.700 -0.107 0.000 1.001 131 T CA -0.459 61.612 62.100 -0.048 0.000 0.920 131 T CB 0.061 68.893 68.868 -0.060 0.000 1.140 131 T HN 0.567 nan 8.240 nan 0.000 0.525 132 Q N 0.521 120.235 119.800 -0.142 0.000 2.347 132 Q HA 0.783 5.123 4.340 -0.000 0.000 0.271 132 Q C -1.484 174.409 176.000 -0.179 0.000 1.064 132 Q CA -1.007 54.667 55.803 -0.215 0.000 0.800 132 Q CB 2.686 31.199 28.738 -0.376 0.000 1.304 132 Q HN 0.452 nan 8.270 nan 0.000 0.438 133 A N 2.195 124.915 122.820 -0.165 0.000 2.572 133 A HA 0.702 5.022 4.320 -0.000 0.000 0.295 133 A C -1.429 176.059 177.584 -0.160 0.000 1.072 133 A CA -0.619 51.316 52.037 -0.171 0.000 0.691 133 A CB 1.322 20.264 19.000 -0.097 0.000 1.291 133 A HN 0.539 nan 8.150 nan 0.000 0.404 134 I N 1.396 121.867 120.570 -0.166 0.000 2.330 134 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 134 I C -0.905 175.115 176.117 -0.160 0.000 1.001 134 I CA -0.316 60.882 61.300 -0.169 0.000 1.193 134 I CB 0.500 38.415 38.000 -0.141 0.000 1.345 134 I HN 0.704 nan 8.210 nan 0.000 0.461 135 Y N 6.105 126.256 120.300 -0.248 0.000 2.334 135 Y HA 0.383 4.933 4.550 -0.000 0.000 0.336 135 Y C 0.061 175.892 175.900 -0.114 0.000 0.960 135 Y CA -0.404 57.607 58.100 -0.147 0.000 1.164 135 Y CB 0.737 39.144 38.460 -0.088 0.000 1.155 135 Y HN 0.482 nan 8.280 nan 0.000 0.478 136 H N 5.505 124.456 119.070 -0.199 0.000 2.473 136 H HA 0.267 4.823 4.556 -0.000 0.000 0.327 136 H C -0.128 175.182 175.328 -0.030 0.000 1.105 136 H CA -0.874 55.124 56.048 -0.082 0.000 1.280 136 H CB 1.293 30.885 29.762 -0.283 0.000 1.450 136 H HN 0.609 nan 8.280 nan 0.000 0.492 137 R N 1.891 122.383 120.500 -0.014 0.000 2.566 137 R HA -0.059 4.281 4.340 -0.000 0.000 0.273 137 R C 0.158 176.322 176.300 -0.227 0.000 0.981 137 R CA -0.029 55.742 56.100 -0.549 0.000 1.091 137 R CB 0.384 30.103 30.300 -0.969 0.000 0.924 137 R HN 0.719 nan 8.270 nan 0.000 0.411 138 S N 3.121 118.727 115.700 -0.156 0.000 2.549 138 S HA 0.024 4.494 4.470 -0.000 0.000 0.283 138 S C 1.060 175.607 174.600 -0.087 0.000 1.320 138 S CA -0.580 57.579 58.200 -0.069 0.000 1.058 138 S CB 1.597 64.812 63.200 0.025 0.000 0.882 138 S HN 0.803 nan 8.310 nan 0.000 0.498 139 R N 2.227 122.690 120.500 -0.061 0.000 2.081 139 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 139 R C 1.331 177.614 176.300 -0.029 0.000 1.131 139 R CA 2.137 58.211 56.100 -0.042 0.000 0.960 139 R CB -0.888 29.399 30.300 -0.021 0.000 0.856 139 R HN 0.827 nan 8.270 nan 0.000 0.436 140 D N -0.065 120.326 120.400 -0.015 0.000 2.116 140 D HA -0.163 4.476 4.640 -0.000 0.000 0.193 140 D C 1.667 177.957 176.300 -0.016 0.000 0.998 140 D CA 1.864 55.860 54.000 -0.007 0.000 0.836 140 D CB -0.415 40.388 40.800 0.006 0.000 0.951 140 D HN 0.378 nan 8.370 nan 0.000 0.449 141 A N 0.630 123.432 122.820 -0.030 0.000 1.898 141 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 141 A C 2.140 179.687 177.584 -0.061 0.000 1.181 141 A CA 1.733 53.743 52.037 -0.044 0.000 0.620 141 A CB -0.589 18.371 19.000 -0.066 0.000 0.819 141 A HN 0.242 nan 8.150 nan 0.000 0.442 142 E N -0.220 119.931 120.200 -0.082 0.000 2.058 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 142 E C 1.922 178.501 176.600 -0.034 0.000 0.997 142 E CA 1.183 57.540 56.400 -0.072 0.000 0.801 142 E CB -0.211 29.445 29.700 -0.074 0.000 0.746 142 E HN 0.626 nan 8.360 nan 0.000 0.450 143 L N 0.000 121.209 121.223 -0.024 0.000 2.131 143 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 143 L C 2.306 179.172 176.870 -0.007 0.000 1.092 143 L CA 0.994 55.827 54.840 -0.011 0.000 0.759 143 L CB -0.230 41.825 42.059 -0.006 0.000 0.903 143 L HN 0.177 nan 8.230 nan 0.000 0.435 144 A N -0.572 122.242 122.820 -0.009 0.000 2.251 144 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 144 A C 1.665 179.247 177.584 -0.002 0.000 1.187 144 A CA 0.615 52.651 52.037 -0.003 0.000 0.823 144 A CB -0.454 18.546 19.000 -0.000 0.000 0.846 144 A HN 0.495 nan 8.150 nan 0.000 0.486 145 G N 0.274 109.069 108.800 -0.007 0.000 2.198 145 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.260 145 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.260 145 G C 0.697 175.598 174.900 0.000 0.000 1.025 145 G CA 0.595 45.694 45.100 -0.002 0.000 0.769 145 G HN 1.349 nan 8.290 nan 0.000 0.507 146 I N -2.542 118.023 120.570 -0.009 0.000 3.956 146 I HA 0.509 4.679 4.170 -0.000 0.000 0.333 146 I C 1.296 177.413 176.117 -0.000 0.000 1.302 146 I CA 0.715 62.016 61.300 0.003 0.000 1.122 146 I CB 0.117 38.122 38.000 0.009 0.000 1.013 146 I HN 1.319 nan 8.210 nan 0.000 0.405 147 G N 1.539 110.311 108.800 -0.047 0.000 2.542 147 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 147 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 147 G C -1.064 173.753 174.900 -0.139 0.000 1.286 147 G CA -0.127 44.934 45.100 -0.065 0.000 0.904 147 G HN 0.444 nan 8.290 nan 0.000 0.577 148 W N 1.470 122.815 121.300 0.075 0.000 2.315 148 W HA 0.566 5.226 4.660 -0.000 0.000 0.316 148 W C 1.097 177.643 176.519 0.045 0.000 1.211 148 W CA 0.407 57.803 57.345 0.085 0.000 1.201 148 W CB 1.457 30.956 29.460 0.065 0.000 1.184 148 W HN 0.827 nan 8.180 nan 0.000 0.544 149 T N -1.729 112.997 114.554 0.286 0.000 2.950 149 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 149 T C 0.869 175.665 174.700 0.161 0.000 1.035 149 T CA -0.655 61.549 62.100 0.173 0.000 1.028 149 T CB 1.537 70.484 68.868 0.130 0.000 1.109 149 T HN 0.349 nan 8.240 nan 0.000 0.514 150 T N 0.849 115.461 114.554 0.097 0.000 2.699 150 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 150 T C 1.533 176.284 174.700 0.084 0.000 1.036 150 T CA 2.192 64.332 62.100 0.066 0.000 1.147 150 T CB -0.695 68.199 68.868 0.043 0.000 0.862 150 T HN 0.909 nan 8.240 nan 0.000 0.446 151 D N 0.787 121.248 120.400 0.101 0.000 2.123 151 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 151 D C 1.863 178.269 176.300 0.177 0.000 0.992 151 D CA 1.162 55.233 54.000 0.117 0.000 0.833 151 D CB -0.171 40.697 40.800 0.114 0.000 0.954 151 D HN 0.191 nan 8.370 nan 0.000 0.455 152 D N -0.354 120.191 120.400 0.241 0.000 2.097 152 D HA -0.112 4.527 4.640 -0.000 0.000 0.195 152 D C 2.308 178.679 176.300 0.118 0.000 0.989 152 D CA 0.659 54.851 54.000 0.320 0.000 0.827 152 D CB -0.285 40.843 40.800 0.545 0.000 0.966 152 D HN 0.321 nan 8.370 nan 0.000 0.456 153 L N 0.823 122.116 121.223 0.116 0.000 2.046 153 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 153 L C 2.066 178.937 176.870 0.001 0.000 1.077 153 L CA 0.974 55.825 54.840 0.019 0.000 0.747 153 L CB -0.380 41.665 42.059 -0.024 0.000 0.896 153 L HN -0.080 nan 8.230 nan 0.000 0.432 154 D N 0.370 120.790 120.400 0.033 0.000 2.092 154 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 154 D C 1.207 177.539 176.300 0.054 0.000 0.994 154 D CA 1.149 55.170 54.000 0.035 0.000 0.828 154 D CB -0.095 40.731 40.800 0.043 0.000 0.963 154 D HN 0.274 nan 8.370 nan 0.000 0.450 158 Q N 1.237 121.064 119.800 0.045 0.000 2.079 158 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 158 Q C 1.979 178.022 176.000 0.070 0.000 0.974 158 Q CA 1.464 57.302 55.803 0.059 0.000 0.840 158 Q CB 0.045 28.832 28.738 0.082 0.000 0.898 158 Q HN 0.271 nan 8.270 nan 0.000 0.430 159 L N 0.032 121.314 121.223 0.098 0.000 2.012 159 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 159 L C 2.659 179.560 176.870 0.050 0.000 1.073 159 L CA 1.184 56.081 54.840 0.095 0.000 0.748 159 L CB -0.572 41.554 42.059 0.112 0.000 0.891 159 L HN 0.203 nan 8.230 nan 0.000 0.431 160 S N -0.483 115.234 115.700 0.029 0.000 2.368 160 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 160 S C 2.107 176.721 174.600 0.023 0.000 1.030 160 S CA 1.238 59.450 58.200 0.020 0.000 0.999 160 S CB -0.147 63.065 63.200 0.020 0.000 0.844 160 S HN 0.449 nan 8.310 nan 0.000 0.459 161 A N 1.127 123.962 122.820 0.024 0.000 2.019 161 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 161 A C 2.006 179.601 177.584 0.018 0.000 1.164 161 A CA 1.156 53.204 52.037 0.019 0.000 0.644 161 A CB -0.636 18.374 19.000 0.016 0.000 0.805 161 A HN 0.596 nan 8.150 nan 0.000 0.449 162 L N -1.409 119.828 121.223 0.023 0.000 2.551 162 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 162 L C 1.649 178.530 176.870 0.019 0.000 1.153 162 L CA 0.612 55.463 54.840 0.019 0.000 0.851 162 L CB -0.365 41.707 42.059 0.021 0.000 0.959 162 L HN 0.606 nan 8.230 nan 0.000 0.451 163 G N 0.643 109.454 108.800 0.019 0.000 2.134 163 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 163 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 163 G C 0.055 174.961 174.900 0.011 0.000 0.993 163 G CA -0.464 44.644 45.100 0.014 0.000 0.669 163 G HN 0.242 nan 8.290 nan 0.000 0.519 164 I N 1.331 121.912 120.570 0.019 0.000 2.342 164 I HA 0.300 4.469 4.170 -0.000 0.000 0.291 164 I C 0.408 176.508 176.117 -0.028 0.000 1.010 164 I CA -0.440 60.866 61.300 0.009 0.000 1.308 164 I CB 1.026 39.059 38.000 0.056 0.000 1.400 164 I HN 0.127 nan 8.210 nan 0.000 0.488 165 E N 7.168 127.326 120.200 -0.071 0.000 2.130 165 E HA 0.358 4.708 4.350 -0.000 0.000 0.284 165 E C -0.880 175.626 176.600 -0.157 0.000 1.018 165 E CA -0.427 55.907 56.400 -0.110 0.000 0.817 165 E CB 1.111 30.729 29.700 -0.136 0.000 1.078 165 E HN 0.450 nan 8.360 nan 0.000 0.396 166 L N 2.286 123.410 121.223 -0.165 0.000 2.371 166 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 166 L C 0.187 176.877 176.870 -0.299 0.000 1.124 166 L CA -0.355 54.366 54.840 -0.198 0.000 0.816 166 L CB 1.206 43.152 42.059 -0.187 0.000 1.129 166 L HN 0.462 nan 8.230 nan 0.000 0.448 167 S N 3.858 119.394 115.700 -0.273 0.000 2.442 167 S HA 0.587 5.057 4.470 -0.000 0.000 0.297 167 S C -0.263 174.145 174.600 -0.320 0.000 1.131 167 S CA -0.458 57.551 58.200 -0.317 0.000 1.092 167 S CB 0.931 64.005 63.200 -0.211 0.000 0.998 167 S HN 0.314 nan 8.310 nan 0.000 0.478 168 I N 2.509 122.806 120.570 -0.455 0.000 2.404 168 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 168 I C 0.250 176.294 176.117 -0.121 0.000 0.992 168 I CA -0.208 60.869 61.300 -0.371 0.000 1.149 168 I CB 2.137 39.666 38.000 -0.787 0.000 1.315 168 I HN 0.468 nan 8.210 nan 0.000 0.446 169 T N 3.317 117.899 114.554 0.046 0.000 2.821 169 T HA 0.752 5.102 4.350 -0.000 0.000 0.306 169 T C -0.841 174.020 174.700 0.267 0.000 1.313 169 T CA -0.187 61.982 62.100 0.114 0.000 1.012 169 T CB 1.832 70.649 68.868 -0.086 0.000 1.298 169 T HN 1.042 nan 8.240 nan 0.000 0.502 170 G N 0.698 109.640 108.800 0.235 0.000 2.491 170 G HA2 0.432 4.392 3.960 -0.000 0.000 0.508 170 G HA3 0.432 4.392 3.960 -0.000 0.000 0.508 170 G C 0.784 175.796 174.900 0.187 0.000 1.143 170 G CA 0.419 45.615 45.100 0.160 0.000 1.277 170 G HN 1.948 nan 8.290 nan 0.000 0.599 171 G N 0.338 109.234 108.800 0.160 0.000 2.249 171 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 171 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 171 G C 0.565 175.612 174.900 0.243 0.000 1.036 171 G CA 0.301 45.497 45.100 0.160 0.000 0.824 171 G HN 1.405 nan 8.290 nan 0.000 0.504 172 I N 0.694 121.427 120.570 0.272 0.000 2.598 172 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 172 I C 1.158 177.378 176.117 0.171 0.000 1.140 172 I CA 0.000 61.468 61.300 0.280 0.000 1.420 172 I CB 0.410 38.559 38.000 0.249 0.000 1.387 172 I HN 0.366 nan 8.210 nan 0.000 0.553 173 V N 5.814 125.825 119.914 0.161 0.000 3.102 173 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 173 V C -2.368 173.771 176.094 0.075 0.000 1.135 173 V CA -1.771 60.592 62.300 0.105 0.000 1.022 173 V CB 1.587 33.479 31.823 0.114 0.000 1.056 173 V HN 0.355 nan 8.190 nan 0.000 0.436 174 P HA -0.099 nan 4.420 nan 0.000 0.217 174 P C 1.180 178.544 177.300 0.108 0.000 1.148 174 P CA 1.672 64.805 63.100 0.056 0.000 0.828 174 P CB 0.190 31.921 31.700 0.052 0.000 0.783 175 E N -0.877 119.395 120.200 0.120 0.000 2.265 175 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 175 E C 1.382 178.127 176.600 0.242 0.000 0.996 175 E CA 1.009 57.507 56.400 0.163 0.000 0.832 175 E CB -0.615 29.167 29.700 0.136 0.000 0.756 175 E HN 0.322 nan 8.360 nan 0.000 0.491 176 D N -0.315 120.180 120.400 0.158 0.000 2.305 176 D HA -0.001 4.638 4.640 -0.000 0.000 0.206 176 D C 1.650 177.847 176.300 -0.171 0.000 0.974 176 D CA 0.234 54.255 54.000 0.035 0.000 0.871 176 D CB 0.143 41.050 40.800 0.178 0.000 0.947 176 D HN 0.105 nan 8.370 nan 0.000 0.516 177 I N 1.405 121.990 120.570 0.025 0.000 2.264 177 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 177 I C 2.447 178.499 176.117 -0.108 0.000 1.111 177 I CA 1.053 62.395 61.300 0.069 0.000 1.382 177 I CB -1.383 36.672 38.000 0.092 0.000 1.060 177 I HN 0.182 nan 8.210 nan 0.000 0.418 178 Y N 0.994 121.092 120.300 -0.338 0.000 2.315 178 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 178 Y C 2.286 177.716 175.900 -0.783 0.000 1.154 178 Y CA 1.024 58.545 58.100 -0.965 0.000 1.229 178 Y CB -1.318 36.742 38.460 -0.666 0.000 0.980 178 Y HN 0.026 nan 8.280 nan 0.000 0.540 179 L N -0.855 119.387 121.223 -1.635 0.000 2.191 179 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 179 L C 1.059 177.254 176.870 -1.125 0.000 1.103 179 L CA 1.093 55.013 54.840 -1.534 0.000 0.769 179 L CB -0.498 40.514 42.059 -1.744 0.000 0.908 179 L HN 0.241 nan 8.230 nan 0.000 0.438 180 F N -0.687 119.040 119.950 -0.372 0.000 2.660 180 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 180 F C 1.235 176.942 175.800 -0.154 0.000 1.103 180 F CA -0.909 57.009 58.000 -0.136 0.000 1.340 180 F CB -0.559 38.538 39.000 0.162 0.000 1.048 180 F HN 0.008 nan 8.300 nan 0.000 0.551 181 E N 0.480 120.452 120.200 -0.380 0.000 2.452 181 E HA 0.280 4.629 4.350 -0.000 0.000 0.261 181 E C 1.445 177.851 176.600 -0.323 0.000 0.987 181 E CA 0.957 57.010 56.400 -0.578 0.000 0.926 181 E CB 0.327 29.690 29.700 -0.561 0.000 0.934 181 E HN 0.500 nan 8.360 nan 0.000 0.452 182 G N 3.946 112.541 108.800 -0.343 0.000 2.234 182 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 182 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 182 G C 0.289 175.191 174.900 0.003 0.000 0.987 182 G CA 0.261 45.277 45.100 -0.139 0.000 0.625 182 G HN 0.555 nan 8.290 nan 0.000 0.532 183 I N 1.426 122.059 120.570 0.105 0.000 2.371 183 I HA 0.236 4.405 4.170 -0.000 0.000 0.290 183 I C 0.690 176.980 176.117 0.287 0.000 1.028 183 I CA -0.510 60.888 61.300 0.163 0.000 1.345 183 I CB 1.108 39.197 38.000 0.148 0.000 1.407 183 I HN -0.039 nan 8.210 nan 0.000 0.501 184 K N 5.142 125.634 120.400 0.153 0.000 2.395 184 K HA 0.156 4.476 4.320 -0.000 0.000 0.283 184 K C -0.549 176.052 176.600 0.002 0.000 1.068 184 K CA 0.257 56.615 56.287 0.118 0.000 1.039 184 K CB 0.084 32.613 32.500 0.047 0.000 0.924 184 K HN 0.525 nan 8.250 nan 0.000 0.468 185 T N 2.905 117.414 114.554 -0.074 0.000 2.809 185 T HA 0.129 4.479 4.350 -0.000 0.000 0.284 185 T C 0.658 175.132 174.700 -0.377 0.000 0.992 185 T CA -0.804 61.096 62.100 -0.334 0.000 0.957 185 T CB 1.692 70.209 68.868 -0.586 0.000 0.942 185 T HN 0.384 nan 8.240 nan 0.000 0.439 186 K N 2.550 122.754 120.400 -0.328 0.000 2.067 186 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 186 K C 0.979 177.439 176.600 -0.233 0.000 1.048 186 K CA 0.993 57.135 56.287 -0.241 0.000 0.954 186 K CB 0.226 32.587 32.500 -0.233 0.000 0.737 186 K HN 0.793 nan 8.250 nan 0.000 0.444 187 T N -3.145 111.211 114.554 -0.330 0.000 2.843 187 T HA 0.527 4.877 4.350 -0.000 0.000 0.302 187 T C -0.916 173.471 174.700 -0.523 0.000 1.232 187 T CA -0.943 61.001 62.100 -0.259 0.000 1.009 187 T CB 0.742 69.582 68.868 -0.046 0.000 1.254 187 T HN -0.102 nan 8.240 nan 0.000 0.504 188 F N 0.650 120.515 119.950 -0.141 0.000 2.436 188 F HA 0.696 5.223 4.527 -0.000 0.000 0.340 188 F C 0.094 175.860 175.800 -0.056 0.000 1.113 188 F CA -1.102 56.822 58.000 -0.125 0.000 1.022 188 F CB 1.572 40.505 39.000 -0.112 0.000 1.128 188 F HN 0.451 nan 8.300 nan 0.000 0.466 189 I N 3.032 123.662 120.570 0.100 0.000 2.404 189 I HA 0.773 4.943 4.170 -0.000 0.000 0.293 189 I C -0.237 175.940 176.117 0.101 0.000 0.992 189 I CA -0.570 60.773 61.300 0.071 0.000 1.149 189 I CB 1.612 39.621 38.000 0.016 0.000 1.315 189 I HN 0.694 nan 8.210 nan 0.000 0.446 190 A N 3.796 126.671 122.820 0.092 0.000 2.564 190 A HA 0.922 5.242 4.320 -0.000 0.000 0.288 190 A C -0.106 177.520 177.584 0.070 0.000 1.164 190 A CA -0.190 51.902 52.037 0.091 0.000 0.712 190 A CB 1.230 20.291 19.000 0.101 0.000 1.303 190 A HN 0.756 nan 8.150 nan 0.000 0.418 191 G N -0.685 108.156 108.800 0.068 0.000 3.434 191 G HA2 0.328 4.288 3.960 -0.000 0.000 0.192 191 G HA3 0.328 4.288 3.960 -0.000 0.000 0.192 191 G C 0.661 175.592 174.900 0.051 0.000 1.704 191 G CA -0.146 44.986 45.100 0.053 0.000 0.936 191 G HN 0.658 nan 8.290 nan 0.000 0.623 192 R N 0.389 120.918 120.500 0.048 0.000 2.241 192 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 192 R C 2.621 178.956 176.300 0.058 0.000 1.101 192 R CA 0.840 56.968 56.100 0.047 0.000 0.995 192 R CB -0.306 30.018 30.300 0.040 0.000 0.870 192 R HN 0.358 nan 8.270 nan 0.000 0.463 193 A N 0.951 123.809 122.820 0.063 0.000 2.070 193 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 193 A C 1.921 179.555 177.584 0.084 0.000 1.159 193 A CA 1.042 53.120 52.037 0.068 0.000 0.656 193 A CB -0.256 18.787 19.000 0.071 0.000 0.800 193 A HN 0.223 nan 8.150 nan 0.000 0.453 194 L N -1.444 119.839 121.223 0.100 0.000 2.591 194 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 194 L C 1.256 178.250 176.870 0.206 0.000 1.133 194 L CA 0.184 55.117 54.840 0.156 0.000 0.880 194 L CB -0.256 41.884 42.059 0.135 0.000 1.033 194 L HN 0.462 nan 8.230 nan 0.000 0.450 195 A N -1.035 121.865 122.820 0.134 0.000 2.468 195 A HA 0.828 5.148 4.320 -0.000 0.000 0.270 195 A C 0.537 178.184 177.584 0.105 0.000 1.217 195 A CA 0.104 52.221 52.037 0.133 0.000 0.908 195 A CB 0.311 19.350 19.000 0.066 0.000 1.423 195 A HN 0.218 nan 8.150 nan 0.000 0.459 196 G N -1.857 106.994 108.800 0.086 0.000 2.598 196 G HA2 0.212 4.172 3.960 -0.000 0.000 0.244 196 G HA3 0.212 4.172 3.960 -0.000 0.000 0.244 196 G C 1.093 176.023 174.900 0.051 0.000 1.302 196 G CA 1.010 46.145 45.100 0.058 0.000 0.903 196 G HN 2.106 nan 8.290 nan 0.000 0.575 197 A N -1.057 121.782 122.820 0.031 0.000 1.930 197 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 197 A C 1.973 179.557 177.584 -0.000 0.000 1.175 197 A CA 2.360 54.406 52.037 0.015 0.000 0.627 197 A CB -0.241 18.766 19.000 0.012 0.000 0.815 197 A HN 0.763 nan 8.150 nan 0.000 0.443 198 E N -0.876 119.327 120.200 0.005 0.000 2.476 198 E HA 0.172 4.522 4.350 -0.000 0.000 0.196 198 E C 1.740 178.329 176.600 -0.018 0.000 1.029 198 E CA 0.233 56.627 56.400 -0.010 0.000 0.896 198 E CB 0.173 29.875 29.700 0.003 0.000 1.012 198 E HN 0.552 nan 8.360 nan 0.000 0.475 199 G N 1.268 110.071 108.800 0.006 0.000 2.421 199 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.216 199 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.216 199 G C 1.465 176.295 174.900 -0.117 0.000 1.171 199 G CA 0.675 45.804 45.100 0.049 0.000 0.775 199 G HN 0.226 nan 8.290 nan 0.000 0.543 200 Q N -0.333 119.215 119.800 -0.421 0.000 2.079 200 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 200 Q C 2.562 178.326 176.000 -0.392 0.000 0.974 200 Q CA 1.710 56.972 55.803 -0.903 0.000 0.840 200 Q CB -0.201 28.047 28.738 -0.816 0.000 0.898 200 Q HN 0.698 nan 8.270 nan 0.000 0.430 201 Q N -0.625 119.048 119.800 -0.211 0.000 2.084 201 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 201 Q C 1.716 177.674 176.000 -0.070 0.000 0.978 201 Q CA 2.020 57.756 55.803 -0.113 0.000 0.844 201 Q CB -0.034 28.663 28.738 -0.069 0.000 0.898 201 Q HN 0.343 nan 8.270 nan 0.000 0.426 202 T N 0.716 115.241 114.554 -0.048 0.000 2.708 202 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 202 T C 1.824 176.531 174.700 0.012 0.000 1.037 202 T CA 1.310 63.409 62.100 -0.002 0.000 1.146 202 T CB -0.500 68.384 68.868 0.028 0.000 0.865 202 T HN 0.506 nan 8.240 nan 0.000 0.435 203 A N 1.601 124.431 122.820 0.017 0.000 1.883 203 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 203 A C 2.663 180.264 177.584 0.028 0.000 1.186 203 A CA 2.070 54.147 52.037 0.067 0.000 0.624 203 A CB -1.216 17.899 19.000 0.191 0.000 0.822 203 A HN 0.523 nan 8.150 nan 0.000 0.444 204 A N -0.307 122.498 122.820 -0.024 0.000 1.902 204 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 204 A C 2.509 180.093 177.584 0.001 0.000 1.181 204 A CA 2.183 54.211 52.037 -0.016 0.000 0.623 204 A CB -1.021 17.952 19.000 -0.046 0.000 0.818 204 A HN 1.123 nan 8.150 nan 0.000 0.443 205 A N -0.380 122.439 122.820 -0.002 0.000 1.933 205 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 205 A C 2.160 179.757 177.584 0.021 0.000 1.175 205 A CA 1.404 53.448 52.037 0.011 0.000 0.628 205 A CB -0.550 18.457 19.000 0.011 0.000 0.814 205 A HN 0.475 nan 8.150 nan 0.000 0.444 206 L N -1.123 120.108 121.223 0.014 0.000 2.017 206 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 206 L C 2.874 179.756 176.870 0.020 0.000 1.073 206 L CA 1.493 56.329 54.840 -0.007 0.000 0.745 206 L CB -0.478 41.568 42.059 -0.021 0.000 0.894 206 L HN 0.339 nan 8.230 nan 0.000 0.432 207 R N -0.209 120.312 120.500 0.036 0.000 2.096 207 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 207 R C 2.200 178.534 176.300 0.058 0.000 1.127 207 R CA 1.387 57.519 56.100 0.053 0.000 0.968 207 R CB -0.271 30.058 30.300 0.048 0.000 0.861 207 R HN 0.428 nan 8.270 nan 0.000 0.440 208 E N 0.582 120.806 120.200 0.041 0.000 2.085 208 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 208 E C 1.876 178.503 176.600 0.045 0.000 0.994 208 E CA 1.204 57.623 56.400 0.031 0.000 0.801 208 E CB 0.222 29.932 29.700 0.017 0.000 0.743 208 E HN 0.248 nan 8.360 nan 0.000 0.453 209 Q N 0.202 120.056 119.800 0.089 0.000 2.079 209 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 209 Q C 2.431 178.609 176.000 0.298 0.000 0.974 209 Q CA 0.978 56.889 55.803 0.179 0.000 0.840 209 Q CB -0.248 28.634 28.738 0.240 0.000 0.898 209 Q HN 0.458 nan 8.270 nan 0.000 0.430 210 I N 1.557 122.303 120.570 0.294 0.000 2.208 210 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 210 I C 1.477 177.835 176.117 0.401 0.000 1.097 210 I CA 1.272 62.840 61.300 0.446 0.000 1.363 210 I CB -0.282 37.850 38.000 0.219 0.000 1.051 210 I HN 0.084 nan 8.210 nan 0.000 0.413 211 D N 0.543 121.053 120.400 0.183 0.000 2.263 211 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 211 D C 2.254 178.551 176.300 -0.006 0.000 0.971 211 D CA 0.892 54.953 54.000 0.101 0.000 0.867 211 D CB -0.151 40.674 40.800 0.043 0.000 0.929 211 D HN 0.363 nan 8.370 nan 0.000 0.492 212 R N -0.841 119.563 120.500 -0.160 0.000 2.153 212 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 212 R C 1.100 177.023 176.300 -0.627 0.000 1.072 212 R CA 0.685 56.455 56.100 -0.549 0.000 0.990 212 R CB 0.066 29.717 30.300 -1.082 0.000 0.889 212 R HN 0.189 nan 8.270 nan 0.000 0.452 213 F N -2.259 117.726 119.950 0.059 0.000 2.746 213 F HA 0.268 4.795 4.527 -0.000 0.000 0.313 213 F C 0.408 175.987 175.800 -0.369 0.000 1.095 213 F CA -0.570 57.299 58.000 -0.218 0.000 1.224 213 F CB 0.596 39.337 39.000 -0.431 0.000 1.060 213 F HN -0.076 nan 8.300 nan 0.000 0.584 214 W N 2.264 123.672 121.300 0.180 0.000 2.844 214 W HA 0.440 5.100 4.660 -0.000 0.000 0.340 214 W C -2.369 174.193 176.519 0.071 0.000 1.093 214 W CA -1.502 55.919 57.345 0.127 0.000 1.212 214 W CB 1.648 31.189 29.460 0.135 0.000 1.422 214 W HN -0.273 nan 8.180 nan 0.000 0.515 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.188 63.100 0.146 0.000 0.800 215 P CB 0.000 31.761 31.700 0.102 0.000 0.726