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 3glc_1_J DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.903 174.900 0.005 0.000 0.946 10 G CA 0.000 45.111 45.100 0.018 0.000 0.502 11 K N 0.524 120.940 120.400 0.026 0.000 2.207 11 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 11 K C -1.681 174.906 176.600 -0.021 0.000 0.941 11 K CA -0.892 55.372 56.287 -0.039 0.000 0.825 11 K CB 2.379 34.862 32.500 -0.028 0.000 1.119 11 K HN 0.066 nan 8.250 nan 0.000 0.430 12 D N 2.100 122.409 120.400 -0.153 0.000 2.454 12 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 12 D C -0.462 175.753 176.300 -0.140 0.000 1.129 12 D CA -0.466 53.498 54.000 -0.060 0.000 0.877 12 D CB 0.365 41.145 40.800 -0.034 0.000 1.082 12 D HN 0.349 nan 8.370 nan 0.000 0.537 13 F N 2.233 122.184 119.950 0.002 0.000 2.789 13 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 13 F C 1.155 176.957 175.800 0.004 0.000 1.132 13 F CA -0.271 57.731 58.000 0.003 0.000 1.404 13 F CB 0.138 39.139 39.000 0.002 0.000 1.114 13 F HN 0.221 nan 8.300 nan 0.000 0.584 14 R N 0.189 120.780 120.500 0.151 0.000 3.264 14 R HA -0.186 4.154 4.340 -0.000 0.000 0.251 14 R C 1.053 177.407 176.300 0.090 0.000 0.971 14 R CA 0.775 56.927 56.100 0.088 0.000 0.658 14 R CB -2.828 27.503 30.300 0.052 0.000 1.095 14 R HN 0.444 nan 8.270 nan 0.000 0.443 15 T N -2.481 112.132 114.554 0.098 0.000 3.098 15 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 15 T C 1.237 175.961 174.700 0.041 0.000 1.145 15 T CA 1.218 63.358 62.100 0.067 0.000 1.092 15 T CB -0.063 68.831 68.868 0.043 0.000 0.908 15 T HN 0.479 nan 8.240 nan 0.000 0.526 16 D N 0.140 120.564 120.400 0.040 0.000 2.349 16 D HA 0.008 4.647 4.640 -0.000 0.000 0.215 16 D C 0.839 177.155 176.300 0.027 0.000 1.016 16 D CA 0.088 54.105 54.000 0.028 0.000 0.870 16 D CB -0.176 40.639 40.800 0.025 0.000 0.917 16 D HN 0.554 nan 8.370 nan 0.000 0.524 17 Q N 1.085 120.905 119.800 0.033 0.000 2.394 17 Q HA 0.377 4.717 4.340 -0.000 0.000 0.261 17 Q C -2.710 173.310 176.000 0.033 0.000 1.023 17 Q CA -1.840 53.981 55.803 0.030 0.000 0.720 17 Q CB 1.929 30.684 28.738 0.028 0.000 1.241 17 Q HN -0.072 nan 8.270 nan 0.000 0.483 18 P HA 0.042 nan 4.420 nan 0.000 0.278 18 P C -1.010 176.308 177.300 0.030 0.000 1.238 18 P CA -0.419 62.698 63.100 0.029 0.000 0.794 18 P CB 0.728 32.442 31.700 0.023 0.000 0.955 19 Q N 1.802 121.622 119.800 0.033 0.000 2.349 19 Q HA 0.070 4.410 4.340 -0.000 0.000 0.287 19 Q C -0.509 175.509 176.000 0.031 0.000 1.044 19 Q CA 0.406 56.229 55.803 0.034 0.000 0.918 19 Q CB 0.396 29.155 28.738 0.036 0.000 1.242 19 Q HN 0.293 nan 8.270 nan 0.000 0.405 20 K N 3.247 123.667 120.400 0.033 0.000 2.507 20 K HA 0.298 4.618 4.320 -0.000 0.000 0.251 20 K C -1.245 175.378 176.600 0.038 0.000 0.943 20 K CA -0.841 55.466 56.287 0.032 0.000 0.794 20 K CB 1.066 33.583 32.500 0.029 0.000 1.188 20 K HN 0.664 nan 8.250 nan 0.000 0.428 21 N N 3.114 121.838 118.700 0.040 0.000 2.492 21 N HA 0.109 4.848 4.740 -0.000 0.000 0.262 21 N C -0.320 175.222 175.510 0.052 0.000 1.202 21 N CA 0.227 53.306 53.050 0.049 0.000 0.926 21 N CB 0.471 38.987 38.487 0.048 0.000 1.078 21 N HN 0.461 nan 8.380 nan 0.000 0.454 22 I N 3.442 124.051 120.570 0.065 0.000 2.312 22 I HA 0.184 4.353 4.170 -0.000 0.000 0.291 22 I C -1.605 174.562 176.117 0.084 0.000 1.031 22 I CA -1.675 59.666 61.300 0.068 0.000 1.293 22 I CB 0.548 38.592 38.000 0.074 0.000 1.403 22 I HN 0.287 nan 8.210 nan 0.000 0.484 23 P HA 0.098 nan 4.420 nan 0.000 0.271 23 P C -0.899 176.472 177.300 0.120 0.000 1.218 23 P CA -0.180 62.969 63.100 0.082 0.000 0.780 23 P CB 0.396 32.120 31.700 0.040 0.000 0.901 24 F N 2.036 121.968 119.950 -0.029 0.000 2.385 24 F HA 0.279 4.806 4.527 -0.000 0.000 0.360 24 F C 1.341 177.111 175.800 -0.050 0.000 1.122 24 F CA -0.200 57.772 58.000 -0.047 0.000 1.090 24 F CB 1.147 40.108 39.000 -0.065 0.000 1.150 24 F HN 0.375 nan 8.300 nan 0.000 0.472 25 T N 3.036 117.337 114.554 -0.420 0.000 3.037 25 T HA 0.108 4.457 4.350 -0.000 0.000 0.251 25 T C 0.684 175.170 174.700 -0.356 0.000 1.079 25 T CA -0.157 61.771 62.100 -0.287 0.000 1.067 25 T CB -0.237 68.506 68.868 -0.209 0.000 0.948 25 T HN 0.391 nan 8.240 nan 0.000 0.496 26 L N 3.181 124.026 121.223 -0.630 0.000 2.640 26 L HA 0.150 4.490 4.340 -0.000 0.000 0.280 26 L C 0.566 177.278 176.870 -0.263 0.000 1.229 26 L CA -0.052 54.510 54.840 -0.463 0.000 0.919 26 L CB -0.240 41.505 42.059 -0.523 0.000 1.168 26 L HN 0.242 nan 8.230 nan 0.000 0.496 27 K N 5.205 125.455 120.400 -0.250 0.000 2.440 27 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 27 K C 1.091 177.611 176.600 -0.133 0.000 1.082 27 K CA 0.918 57.100 56.287 -0.176 0.000 1.135 27 K CB -0.309 32.080 32.500 -0.186 0.000 0.864 27 K HN 1.038 nan 8.250 nan 0.000 0.479 28 G N 3.195 111.949 108.800 -0.078 0.000 2.168 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 28 G C 0.357 175.250 174.900 -0.011 0.000 0.997 28 G CA 0.274 45.347 45.100 -0.045 0.000 0.708 28 G HN 0.692 nan 8.290 nan 0.000 0.520 29 C N 0.237 119.558 119.300 0.036 0.000 2.976 29 C HA 0.573 5.032 4.460 -0.000 0.000 0.274 29 C C 2.318 177.425 174.990 0.194 0.000 1.487 29 C CA 0.078 59.163 59.018 0.112 0.000 1.789 29 C CB -0.219 27.639 27.740 0.197 0.000 2.771 29 C HN 0.740 nan 8.230 nan 0.000 0.551 30 G N 0.526 109.412 108.800 0.144 0.000 2.744 30 G HA2 0.296 4.256 3.960 -0.000 0.000 0.211 30 G HA3 0.296 4.256 3.960 -0.000 0.000 0.211 30 G C 0.853 175.786 174.900 0.056 0.000 1.143 30 G CA 0.948 46.138 45.100 0.151 0.000 0.788 30 G HN 0.624 nan 8.290 nan 0.000 0.534 31 A N 0.388 123.220 122.820 0.020 0.000 3.105 31 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 31 A C -0.158 177.412 177.584 -0.024 0.000 0.977 31 A CA -0.423 51.612 52.037 -0.004 0.000 1.020 31 A CB 0.040 19.041 19.000 0.001 0.000 1.098 31 A HN 0.189 nan 8.150 nan 0.000 0.497 32 L N -0.451 120.735 121.223 -0.061 0.000 2.322 32 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 32 L C -0.027 176.786 176.870 -0.094 0.000 1.012 32 L CA -1.098 53.695 54.840 -0.077 0.000 0.815 32 L CB 1.633 43.631 42.059 -0.101 0.000 1.295 32 L HN 0.399 nan 8.230 nan 0.000 0.438 33 D N -0.162 120.208 120.400 -0.050 0.000 2.400 33 D HA -0.087 4.553 4.640 -0.000 0.000 0.238 33 D C 0.663 176.959 176.300 -0.007 0.000 1.157 33 D CA 0.266 54.264 54.000 -0.002 0.000 0.889 33 D CB 0.833 41.651 40.800 0.031 0.000 1.199 33 D HN 0.403 nan 8.370 nan 0.000 0.436 34 W N 2.755 123.985 121.300 -0.118 0.000 2.290 34 W HA -0.246 4.414 4.660 -0.000 0.000 0.323 34 W C 2.181 178.626 176.519 -0.122 0.000 1.260 34 W CA 2.263 59.529 57.345 -0.132 0.000 1.266 34 W CB -0.593 28.815 29.460 -0.086 0.000 1.149 34 W HN 0.596 nan 8.180 nan 0.000 0.482 35 G N -0.209 108.796 108.800 0.341 0.000 2.440 35 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 35 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 35 G C 1.436 176.334 174.900 -0.003 0.000 1.154 35 G CA 1.170 46.419 45.100 0.249 0.000 0.767 35 G HN 0.393 nan 8.290 nan 0.000 0.552 36 M N -0.109 119.465 119.600 -0.043 0.000 2.132 36 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 36 M C 2.773 178.974 176.300 -0.164 0.000 1.065 36 M CA 1.471 56.724 55.300 -0.077 0.000 1.122 36 M CB -0.098 32.468 32.600 -0.058 0.000 1.365 36 M HN 0.258 nan 8.290 nan 0.000 0.411 37 Q N -1.158 118.436 119.800 -0.344 0.000 2.124 37 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 37 Q C 2.157 177.863 176.000 -0.491 0.000 0.977 37 Q CA 1.803 57.240 55.803 -0.609 0.000 0.850 37 Q CB -0.211 27.815 28.738 -1.186 0.000 0.901 37 Q HN 0.563 nan 8.270 nan 0.000 0.429 38 S N 0.515 115.864 115.700 -0.585 0.000 2.368 38 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 38 S C 1.858 176.350 174.600 -0.181 0.000 1.029 38 S CA 0.855 58.742 58.200 -0.522 0.000 0.988 38 S CB 0.036 62.796 63.200 -0.734 0.000 0.838 38 S HN 0.269 nan 8.310 nan 0.000 0.462 39 R N 0.189 120.627 120.500 -0.104 0.000 2.096 39 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 39 R C 2.294 178.604 176.300 0.017 0.000 1.127 39 R CA 1.398 57.483 56.100 -0.026 0.000 0.968 39 R CB -0.447 29.847 30.300 -0.011 0.000 0.861 39 R HN 0.426 nan 8.270 nan 0.000 0.440 40 L N -0.077 121.179 121.223 0.055 0.000 2.156 40 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 40 L C 2.080 179.102 176.870 0.254 0.000 1.095 40 L CA 0.915 55.875 54.840 0.201 0.000 0.770 40 L CB -0.102 42.110 42.059 0.254 0.000 0.914 40 L HN 0.095 nan 8.230 nan 0.000 0.439 41 S N -0.628 115.178 115.700 0.177 0.000 2.481 41 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 41 S C 1.926 176.569 174.600 0.072 0.000 0.996 41 S CA 0.624 58.917 58.200 0.155 0.000 0.942 41 S CB -0.101 63.175 63.200 0.126 0.000 0.768 41 S HN 0.361 nan 8.310 nan 0.000 0.520 42 R N 0.368 120.886 120.500 0.030 0.000 2.153 42 R HA 0.169 4.509 4.340 -0.000 0.000 0.218 42 R C 1.750 178.025 176.300 -0.041 0.000 1.072 42 R CA 0.800 56.898 56.100 -0.003 0.000 0.990 42 R CB -0.210 30.083 30.300 -0.012 0.000 0.889 42 R HN 0.414 nan 8.270 nan 0.000 0.452 43 I N -0.499 120.026 120.570 -0.074 0.000 2.385 43 I HA -0.070 4.100 4.170 -0.000 0.000 0.244 43 I C 0.134 176.013 176.117 -0.396 0.000 1.089 43 I CA 0.662 61.792 61.300 -0.284 0.000 1.410 43 I CB 0.165 37.906 38.000 -0.432 0.000 1.117 43 I HN -0.106 nan 8.210 nan 0.000 0.429 44 F N 2.079 122.041 119.950 0.020 0.000 2.385 44 F HA 0.247 4.774 4.527 -0.000 0.000 0.360 44 F C 0.649 176.456 175.800 0.012 0.000 1.122 44 F CA -0.893 57.118 58.000 0.017 0.000 1.090 44 F CB 0.026 39.017 39.000 -0.015 0.000 1.150 44 F HN -0.003 nan 8.300 nan 0.000 0.472 45 N N 5.584 124.386 118.700 0.170 0.000 2.359 45 N HA -0.036 4.704 4.740 -0.000 0.000 0.261 45 N C -1.825 173.727 175.510 0.069 0.000 1.267 45 N CA -0.786 52.316 53.050 0.086 0.000 0.864 45 N CB 1.240 39.747 38.487 0.033 0.000 1.063 45 N HN 0.232 nan 8.380 nan 0.000 0.474 46 P HA -0.102 nan 4.420 nan 0.000 0.218 46 P C 1.038 178.319 177.300 -0.032 0.000 1.149 46 P CA 1.213 64.299 63.100 -0.024 0.000 0.817 46 P CB 0.322 32.018 31.700 -0.007 0.000 0.785 47 K N -0.434 119.963 120.400 -0.004 0.000 2.002 47 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 47 K C 2.019 178.626 176.600 0.012 0.000 1.048 47 K CA 2.287 58.575 56.287 0.002 0.000 0.930 47 K CB -1.731 30.776 32.500 0.012 0.000 0.714 47 K HN 0.322 nan 8.250 nan 0.000 0.438 48 T N -3.236 111.345 114.554 0.045 0.000 3.037 48 T HA 0.208 4.558 4.350 -0.000 0.000 0.251 48 T C 1.401 176.126 174.700 0.042 0.000 1.079 48 T CA 0.752 62.894 62.100 0.070 0.000 1.067 48 T CB 0.226 69.204 68.868 0.182 0.000 0.948 48 T HN 0.362 nan 8.240 nan 0.000 0.496 49 G N 1.424 110.247 108.800 0.039 0.000 2.168 49 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 49 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 49 G C -0.097 174.868 174.900 0.107 0.000 0.997 49 G CA 0.646 45.751 45.100 0.007 0.000 0.708 49 G HN 0.729 nan 8.290 nan 0.000 0.520 50 K N -1.130 119.387 120.400 0.194 0.000 2.395 50 K HA 0.809 5.129 4.320 -0.000 0.000 0.245 50 K C -0.584 176.145 176.600 0.215 0.000 1.017 50 K CA -0.525 55.869 56.287 0.178 0.000 0.852 50 K CB 2.204 34.651 32.500 -0.088 0.000 1.311 50 K HN 0.087 nan 8.250 nan 0.000 0.452 51 T N 0.253 114.833 114.554 0.043 0.000 2.933 51 T HA 0.413 4.763 4.350 -0.000 0.000 0.305 51 T C -1.717 172.930 174.700 -0.088 0.000 1.092 51 T CA -0.612 61.457 62.100 -0.051 0.000 1.008 51 T CB 1.229 69.878 68.868 -0.364 0.000 1.102 51 T HN 0.191 nan 8.240 nan 0.000 0.469 52 V N 5.813 125.726 119.914 -0.002 0.000 2.357 52 V HA 0.577 4.697 4.120 -0.000 0.000 0.284 52 V C 0.018 176.127 176.094 0.025 0.000 1.018 52 V CA -0.692 61.612 62.300 0.007 0.000 0.841 52 V CB 1.290 33.153 31.823 0.067 0.000 0.991 52 V HN 0.908 nan 8.190 nan 0.000 0.437 53 M N 5.749 125.359 119.600 0.017 0.000 2.311 53 M HA 0.621 5.101 4.480 -0.000 0.000 0.325 53 M C -1.533 174.834 176.300 0.112 0.000 1.061 53 M CA -0.932 54.389 55.300 0.035 0.000 0.957 53 M CB 1.748 34.336 32.600 -0.020 0.000 1.646 53 M HN 0.589 nan 8.290 nan 0.000 0.434 54 L N 5.307 126.643 121.223 0.187 0.000 2.262 54 L HA 0.719 5.059 4.340 -0.000 0.000 0.288 54 L C -0.832 176.287 176.870 0.414 0.000 1.035 54 L CA 0.074 55.105 54.840 0.318 0.000 0.820 54 L CB 0.847 43.133 42.059 0.379 0.000 1.204 54 L HN 0.764 nan 8.230 nan 0.000 0.424 55 A N 5.203 128.266 122.820 0.405 0.000 2.301 55 A HA 0.665 4.985 4.320 -0.000 0.000 0.312 55 A C -0.470 177.516 177.584 0.671 0.000 1.182 55 A CA -0.411 51.840 52.037 0.355 0.000 0.826 55 A CB 0.020 19.163 19.000 0.239 0.000 1.134 55 A HN 0.842 nan 8.150 nan 0.000 0.501 56 F N 0.667 120.816 119.950 0.332 0.000 2.608 56 F HA 0.267 4.794 4.527 -0.000 0.000 0.383 56 F C 0.215 176.201 175.800 0.311 0.000 1.371 56 F CA -0.778 57.421 58.000 0.331 0.000 1.123 56 F CB 0.330 39.374 39.000 0.074 0.000 1.207 56 F HN 0.404 nan 8.300 nan 0.000 0.512 57 D N -0.851 119.654 120.400 0.174 0.000 2.339 57 D HA -0.076 4.564 4.640 -0.000 0.000 0.217 57 D C 1.255 177.750 176.300 0.325 0.000 1.050 57 D CA 0.179 54.264 54.000 0.141 0.000 0.856 57 D CB -0.828 40.006 40.800 0.057 0.000 0.922 57 D HN 0.557 nan 8.370 nan 0.000 0.518 58 H N 0.890 120.080 119.070 0.200 0.000 2.460 58 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 58 H C 2.108 177.360 175.328 -0.126 0.000 1.103 58 H CA 1.202 57.300 56.048 0.084 0.000 1.292 58 H CB -0.163 29.651 29.762 0.087 0.000 1.376 58 H HN 0.357 nan 8.280 nan 0.000 0.531 59 G N 1.250 110.122 108.800 0.119 0.000 2.498 59 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 59 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 59 G C 1.510 176.422 174.900 0.020 0.000 1.119 59 G CA 0.709 45.820 45.100 0.018 0.000 0.766 59 G HN 0.647 nan 8.290 nan 0.000 0.552 60 Y N 0.736 121.096 120.300 0.101 0.000 2.333 60 Y HA 0.053 4.602 4.550 -0.000 0.000 0.290 60 Y C 1.811 177.856 175.900 0.242 0.000 1.144 60 Y CA 1.078 59.275 58.100 0.161 0.000 1.228 60 Y CB -0.534 38.030 38.460 0.173 0.000 0.985 60 Y HN 0.295 nan 8.280 nan 0.000 0.542 61 F N -1.654 118.038 119.950 -0.429 0.000 2.817 61 F HA 0.446 4.973 4.527 -0.000 0.000 0.333 61 F C 1.235 176.946 175.800 -0.149 0.000 1.085 61 F CA -0.439 57.400 58.000 -0.268 0.000 1.170 61 F CB -0.070 38.693 39.000 -0.396 0.000 1.066 61 F HN -0.043 nan 8.300 nan 0.000 0.564 62 Q N 1.428 120.793 119.800 -0.724 0.000 2.280 62 Q HA 0.404 4.744 4.340 -0.000 0.000 0.228 62 Q C 1.166 177.025 176.000 -0.236 0.000 0.857 62 Q CA 0.244 55.716 55.803 -0.551 0.000 0.939 62 Q CB 1.253 29.586 28.738 -0.674 0.000 1.114 62 Q HN 0.586 nan 8.270 nan 0.000 0.514 63 G N 2.312 111.021 108.800 -0.152 0.000 2.645 63 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.239 63 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.239 63 G C -2.596 172.265 174.900 -0.064 0.000 1.331 63 G CA -0.800 44.258 45.100 -0.070 0.000 0.890 63 G HN 0.104 nan 8.290 nan 0.000 0.572 64 P HA 0.364 nan 4.420 nan 0.000 0.268 64 P C 0.198 177.471 177.300 -0.045 0.000 1.485 64 P CA 0.457 63.535 63.100 -0.037 0.000 1.102 64 P CB 0.717 32.402 31.700 -0.025 0.000 1.501 65 T N 2.318 116.839 114.554 -0.054 0.000 2.899 65 T HA 0.202 4.552 4.350 -0.000 0.000 0.284 65 T C 0.127 174.814 174.700 -0.023 0.000 1.004 65 T CA -0.208 61.867 62.100 -0.042 0.000 1.043 65 T CB 0.093 68.935 68.868 -0.042 0.000 1.013 65 T HN 0.157 nan 8.240 nan 0.000 0.518 66 T N 3.162 117.726 114.554 0.016 0.000 2.792 66 T HA 0.400 4.750 4.350 -0.000 0.000 0.286 66 T C 1.400 176.163 174.700 0.104 0.000 0.970 66 T CA 0.919 63.045 62.100 0.042 0.000 1.187 66 T CB -0.138 68.760 68.868 0.049 0.000 0.915 66 T HN 1.062 nan 8.240 nan 0.000 0.529 67 G N 2.897 111.728 108.800 0.050 0.000 2.254 67 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.225 67 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.225 67 G C 0.574 175.356 174.900 -0.197 0.000 1.003 67 G CA -0.121 45.020 45.100 0.067 0.000 0.622 67 G HN 0.651 nan 8.290 nan 0.000 0.507 68 L N 0.719 121.794 121.223 -0.246 0.000 2.910 68 L HA 0.353 4.693 4.340 -0.000 0.000 0.252 68 L C 1.891 178.682 176.870 -0.132 0.000 1.195 68 L CA 0.110 54.776 54.840 -0.290 0.000 1.003 68 L CB 0.470 42.328 42.059 -0.336 0.000 1.328 68 L HN 0.138 nan 8.230 nan 0.000 0.540 69 E N 0.660 120.805 120.200 -0.092 0.000 2.110 69 E HA -0.063 4.286 4.350 -0.000 0.000 0.193 69 E C 0.477 177.047 176.600 -0.050 0.000 0.988 69 E CA 0.996 57.363 56.400 -0.054 0.000 0.804 69 E CB 0.150 29.826 29.700 -0.039 0.000 0.745 69 E HN 0.110 nan 8.360 nan 0.000 0.458 70 R N 0.720 121.179 120.500 -0.068 0.000 2.513 70 R HA 0.206 4.546 4.340 -0.000 0.000 0.283 70 R C 0.362 176.608 176.300 -0.090 0.000 1.535 70 R CA -0.193 55.871 56.100 -0.060 0.000 1.315 70 R CB 0.490 30.759 30.300 -0.052 0.000 1.163 70 R HN 0.093 nan 8.270 nan 0.000 0.573 71 I N 1.334 121.859 120.570 -0.074 0.000 2.208 71 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 71 I C 1.874 177.923 176.117 -0.114 0.000 1.097 71 I CA 1.641 62.878 61.300 -0.105 0.000 1.363 71 I CB -0.506 37.507 38.000 0.022 0.000 1.051 71 I HN 0.448 nan 8.210 nan 0.000 0.413 72 D N 0.764 121.135 120.400 -0.048 0.000 2.218 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 72 D C 2.006 178.254 176.300 -0.086 0.000 0.976 72 D CA 1.270 55.248 54.000 -0.037 0.000 0.853 72 D CB -0.279 40.520 40.800 -0.002 0.000 0.939 72 D HN 0.403 nan 8.370 nan 0.000 0.481 73 I N -0.494 120.017 120.570 -0.098 0.000 2.947 73 I HA -0.006 4.164 4.170 -0.000 0.000 0.263 73 I C 2.051 178.087 176.117 -0.135 0.000 1.130 73 I CA 0.149 61.390 61.300 -0.098 0.000 1.448 73 I CB -0.052 37.907 38.000 -0.068 0.000 1.222 73 I HN -0.124 nan 8.210 nan 0.000 0.453 74 N N 0.762 119.375 118.700 -0.146 0.000 2.251 74 N HA -0.005 4.734 4.740 -0.000 0.000 0.181 74 N C 1.637 177.019 175.510 -0.214 0.000 1.019 74 N CA 1.231 54.193 53.050 -0.147 0.000 0.862 74 N CB 0.288 38.700 38.487 -0.125 0.000 0.992 74 N HN 0.078 nan 8.380 nan 0.000 0.429 75 I N 0.172 120.547 120.570 -0.325 0.000 2.867 75 I HA 0.178 4.348 4.170 -0.000 0.000 0.265 75 I C 2.107 177.699 176.117 -0.877 0.000 1.162 75 I CA 0.402 61.406 61.300 -0.493 0.000 1.471 75 I CB -1.553 36.090 38.000 -0.595 0.000 1.123 75 I HN 0.043 nan 8.210 nan 0.000 0.440 76 A N 2.378 124.670 122.820 -0.879 0.000 1.927 76 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 76 A C -0.097 176.974 177.584 -0.856 0.000 1.185 76 A CA 1.961 53.282 52.037 -1.193 0.000 0.639 76 A CB -2.085 16.651 19.000 -0.440 0.000 0.820 76 A HN 0.295 nan 8.150 nan 0.000 0.451 77 P HA -0.017 nan 4.420 nan 0.000 0.234 77 P C 0.949 178.173 177.300 -0.126 0.000 1.167 77 P CA 0.627 63.598 63.100 -0.215 0.000 0.763 77 P CB -0.040 31.591 31.700 -0.116 0.000 0.835 78 L N -3.450 117.627 121.223 -0.244 0.000 2.416 78 L HA 0.056 4.396 4.340 -0.000 0.000 0.216 78 L C 1.824 178.747 176.870 0.088 0.000 1.098 78 L CA 0.302 55.140 54.840 -0.004 0.000 0.840 78 L CB -0.755 41.288 42.059 -0.027 0.000 0.981 78 L HN -0.106 nan 8.230 nan 0.000 0.462 79 F N 1.772 121.721 119.950 -0.002 0.000 2.091 79 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 79 F C 2.632 178.419 175.800 -0.020 0.000 1.103 79 F CA 1.590 59.590 58.000 0.000 0.000 1.228 79 F CB -1.075 37.918 39.000 -0.012 0.000 0.984 79 F HN 0.322 nan 8.300 nan 0.000 0.477 80 E N -0.717 119.527 120.200 0.073 0.000 2.333 80 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 80 E C 1.343 177.823 176.600 -0.200 0.000 1.007 80 E CA 1.553 57.886 56.400 -0.112 0.000 0.845 80 E CB -0.665 28.886 29.700 -0.248 0.000 0.766 80 E HN 0.515 nan 8.360 nan 0.000 0.507 81 H N 0.386 119.516 119.070 0.100 0.000 2.539 81 H HA 0.380 4.936 4.556 -0.000 0.000 0.269 81 H C 0.582 175.971 175.328 0.103 0.000 0.980 81 H CA 0.511 56.611 56.048 0.088 0.000 1.152 81 H CB 0.387 30.194 29.762 0.075 0.000 1.407 81 H HN 0.234 nan 8.280 nan 0.000 0.564 82 A N 0.676 123.614 122.820 0.196 0.000 2.282 82 A HA 0.207 4.527 4.320 -0.000 0.000 0.319 82 A C 0.603 178.255 177.584 0.113 0.000 1.121 82 A CA -0.547 51.592 52.037 0.169 0.000 0.836 82 A CB 1.033 20.155 19.000 0.203 0.000 1.146 82 A HN 0.006 nan 8.150 nan 0.000 0.494 83 D N -0.664 119.793 120.400 0.094 0.000 2.137 83 D HA 0.081 4.721 4.640 -0.000 0.000 0.202 83 D C 0.466 176.775 176.300 0.016 0.000 0.970 83 D CA 1.922 55.952 54.000 0.050 0.000 0.837 83 D CB 0.330 41.165 40.800 0.058 0.000 0.981 83 D HN 0.397 nan 8.370 nan 0.000 0.475 84 V N 0.376 120.300 119.914 0.017 0.000 2.932 84 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 84 V C -1.609 174.508 176.094 0.038 0.000 1.147 84 V CA -0.883 61.410 62.300 -0.012 0.000 0.951 84 V CB 1.973 33.744 31.823 -0.087 0.000 1.031 84 V HN -0.097 nan 8.190 nan 0.000 0.426 85 L N 5.961 127.200 121.223 0.026 0.000 2.343 85 L HA 0.678 5.017 4.340 -0.000 0.000 0.275 85 L C -0.215 176.617 176.870 -0.063 0.000 1.056 85 L CA -0.544 54.345 54.840 0.081 0.000 0.804 85 L CB 1.706 43.802 42.059 0.060 0.000 1.203 85 L HN 0.814 nan 8.230 nan 0.000 0.440 86 M N 4.469 123.977 119.600 -0.153 0.000 2.197 86 M HA 0.606 5.085 4.480 -0.000 0.000 0.301 86 M C -0.845 175.112 176.300 -0.571 0.000 0.987 86 M CA -0.151 54.992 55.300 -0.261 0.000 0.921 86 M CB 1.316 33.836 32.600 -0.133 0.000 1.569 86 M HN 0.928 nan 8.290 nan 0.000 0.431 87 C N 0.049 119.057 119.300 -0.487 0.000 3.266 87 C HA 0.887 5.347 4.460 -0.000 0.000 0.369 87 C C 0.114 174.955 174.990 -0.248 0.000 1.580 87 C CA -0.119 58.590 59.018 -0.515 0.000 1.165 87 C CB 1.241 28.460 27.740 -0.869 0.000 1.835 87 C HN 0.962 nan 8.230 nan 0.000 0.433 88 T N -1.294 113.169 114.554 -0.151 0.000 2.927 88 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 88 T C 1.081 175.744 174.700 -0.062 0.000 0.998 88 T CA -0.029 62.022 62.100 -0.083 0.000 1.019 88 T CB 1.067 69.931 68.868 -0.007 0.000 1.061 88 T HN 1.143 nan 8.240 nan 0.000 0.518 89 R N 0.568 121.040 120.500 -0.048 0.000 2.115 89 R HA 0.057 4.397 4.340 -0.000 0.000 0.230 89 R C 2.246 178.543 176.300 -0.004 0.000 1.111 89 R CA 1.368 57.450 56.100 -0.031 0.000 0.976 89 R CB -1.246 29.037 30.300 -0.029 0.000 0.870 89 R HN 0.707 nan 8.270 nan 0.000 0.445 90 G N 1.948 110.754 108.800 0.010 0.000 2.421 90 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.216 90 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.216 90 G C 1.447 176.373 174.900 0.043 0.000 1.171 90 G CA 0.613 45.730 45.100 0.028 0.000 0.775 90 G HN 0.147 nan 8.290 nan 0.000 0.543 91 I N 0.408 121.011 120.570 0.055 0.000 2.252 91 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 91 I C 2.657 178.831 176.117 0.095 0.000 1.102 91 I CA 0.555 61.914 61.300 0.099 0.000 1.385 91 I CB -1.075 37.017 38.000 0.153 0.000 1.064 91 I HN 0.124 nan 8.210 nan 0.000 0.414 92 L N 1.100 122.349 121.223 0.044 0.000 1.990 92 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 92 L C 2.760 179.644 176.870 0.023 0.000 1.072 92 L CA 1.944 56.795 54.840 0.019 0.000 0.755 92 L CB -0.538 41.502 42.059 -0.031 0.000 0.889 92 L HN 0.114 nan 8.230 nan 0.000 0.432 93 R N -1.027 119.484 120.500 0.019 0.000 2.115 93 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 93 R C 2.384 178.702 176.300 0.031 0.000 1.100 93 R CA 1.396 57.507 56.100 0.018 0.000 0.980 93 R CB -0.351 29.956 30.300 0.012 0.000 0.875 93 R HN 0.658 nan 8.270 nan 0.000 0.445 94 S N -0.160 115.566 115.700 0.042 0.000 2.388 94 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 94 S C 1.818 176.454 174.600 0.060 0.000 1.034 94 S CA 0.867 59.094 58.200 0.046 0.000 0.963 94 S CB 0.193 63.420 63.200 0.046 0.000 0.827 94 S HN 0.219 nan 8.310 nan 0.000 0.481 95 V N -1.802 118.163 119.914 0.086 0.000 3.382 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.296 95 V C -0.092 176.100 176.094 0.163 0.000 1.529 95 V CA -0.504 61.862 62.300 0.110 0.000 1.048 95 V CB 0.292 32.181 31.823 0.110 0.000 0.878 95 V HN 0.227 nan 8.190 nan 0.000 0.442 96 V N 3.749 123.744 119.914 0.134 0.000 2.368 96 V HA 0.423 4.543 4.120 -0.000 0.000 0.266 96 V C -2.249 173.875 176.094 0.050 0.000 1.045 96 V CA -1.428 60.924 62.300 0.087 0.000 0.899 96 V CB 0.771 32.556 31.823 -0.063 0.000 1.006 96 V HN 0.345 nan 8.190 nan 0.000 0.470 97 P HA 0.148 nan 4.420 nan 0.000 0.267 97 P C -1.808 175.505 177.300 0.020 0.000 1.209 97 P CA -1.209 61.930 63.100 0.064 0.000 0.763 97 P CB 0.325 32.083 31.700 0.096 0.000 0.816 98 P HA -0.205 nan 4.420 nan 0.000 0.219 98 P C 1.042 178.342 177.300 -0.000 0.000 1.146 98 P CA 1.319 64.415 63.100 -0.006 0.000 0.808 98 P CB -0.231 31.468 31.700 -0.001 0.000 0.779 99 A N -0.274 122.554 122.820 0.014 0.000 2.125 99 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 99 A C 2.162 179.759 177.584 0.022 0.000 1.156 99 A CA 1.836 53.884 52.037 0.018 0.000 0.671 99 A CB -1.819 17.195 19.000 0.023 0.000 0.794 99 A HN 0.189 nan 8.150 nan 0.000 0.459 100 T N 0.362 114.932 114.554 0.026 0.000 2.760 100 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 100 T C 1.106 175.812 174.700 0.010 0.000 1.047 100 T CA 1.446 63.567 62.100 0.035 0.000 1.139 100 T CB -0.500 68.358 68.868 -0.016 0.000 0.855 100 T HN 0.737 nan 8.240 nan 0.000 0.471 101 N N 0.920 119.616 118.700 -0.007 0.000 2.714 101 N HA -0.170 4.570 4.740 -0.000 0.000 0.253 101 N C -0.682 174.822 175.510 -0.010 0.000 1.024 101 N CA 0.448 53.494 53.050 -0.007 0.000 0.726 101 N CB -0.660 37.828 38.487 0.002 0.000 0.908 101 N HN 0.241 nan 8.380 nan 0.000 0.542 102 R N 0.376 120.860 120.500 -0.027 0.000 2.628 102 R HA 0.616 4.956 4.340 -0.000 0.000 0.288 102 R C -2.452 173.823 176.300 -0.040 0.000 0.980 102 R CA -1.927 54.158 56.100 -0.025 0.000 0.891 102 R CB 1.075 31.362 30.300 -0.022 0.000 1.188 102 R HN 0.030 nan 8.270 nan 0.000 0.450 103 P HA 0.059 nan 4.420 nan 0.000 0.268 103 P C -0.846 176.419 177.300 -0.059 0.000 1.205 103 P CA -0.328 62.746 63.100 -0.044 0.000 0.771 103 P CB 0.666 32.338 31.700 -0.048 0.000 0.858 104 V N 1.390 121.264 119.914 -0.067 0.000 2.628 104 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 104 V C -0.625 175.417 176.094 -0.087 0.000 1.045 104 V CA -0.875 61.374 62.300 -0.085 0.000 0.905 104 V CB 2.209 33.973 31.823 -0.099 0.000 0.997 104 V HN 0.176 nan 8.190 nan 0.000 0.436 105 V N 6.266 126.118 119.914 -0.104 0.000 2.347 105 V HA 0.434 4.554 4.120 -0.000 0.000 0.280 105 V C 0.121 176.141 176.094 -0.123 0.000 1.021 105 V CA -0.430 61.809 62.300 -0.102 0.000 0.847 105 V CB 1.258 33.020 31.823 -0.101 0.000 0.990 105 V HN 0.835 nan 8.190 nan 0.000 0.444 106 L N 4.789 125.946 121.223 -0.110 0.000 2.292 106 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 106 L C 0.572 177.358 176.870 -0.140 0.000 1.065 106 L CA -0.643 54.123 54.840 -0.123 0.000 0.806 106 L CB 1.174 43.174 42.059 -0.098 0.000 1.175 106 L HN 0.611 nan 8.230 nan 0.000 0.431 107 R N 3.465 123.862 120.500 -0.171 0.000 2.421 107 R HA 0.222 4.562 4.340 -0.000 0.000 0.305 107 R C 0.080 176.248 176.300 -0.219 0.000 1.039 107 R CA 0.452 56.414 56.100 -0.230 0.000 1.003 107 R CB 0.790 30.914 30.300 -0.294 0.000 0.959 107 R HN 0.674 nan 8.270 nan 0.000 0.427 108 A N 3.248 125.942 122.820 -0.209 0.000 2.564 108 A HA 0.269 4.589 4.320 -0.000 0.000 0.279 108 A C -0.398 177.092 177.584 -0.158 0.000 1.232 108 A CA 0.162 52.106 52.037 -0.154 0.000 0.950 108 A CB -0.076 18.859 19.000 -0.108 0.000 1.138 108 A HN 0.782 nan 8.150 nan 0.000 0.526 109 S N -1.845 113.707 115.700 -0.247 0.000 2.634 109 S HA 0.944 5.414 4.470 -0.000 0.000 0.296 109 S C 0.033 174.482 174.600 -0.252 0.000 1.104 109 S CA -0.152 57.933 58.200 -0.192 0.000 0.920 109 S CB 1.926 65.047 63.200 -0.132 0.000 1.111 109 S HN 1.565 nan 8.310 nan 0.000 0.493 110 G N -0.540 108.243 108.800 -0.029 0.000 2.399 110 G HA2 0.608 4.568 3.960 -0.000 0.000 0.256 110 G HA3 0.608 4.568 3.960 -0.000 0.000 0.256 110 G C 0.070 175.052 174.900 0.136 0.000 1.236 110 G CA 0.345 45.545 45.100 0.166 0.000 0.914 110 G HN 2.134 nan 8.290 nan 0.000 0.482 111 A N -1.145 121.763 122.820 0.147 0.000 3.201 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.260 111 A C 0.559 178.176 177.584 0.055 0.000 1.222 111 A CA 2.100 54.183 52.037 0.076 0.000 1.124 111 A CB -2.531 16.483 19.000 0.024 0.000 1.155 111 A HN 2.468 nan 8.150 nan 0.000 0.924 112 N N 0.181 118.942 118.700 0.102 0.000 2.518 112 N HA 0.815 5.555 4.740 -0.000 0.000 0.284 112 N C -0.262 175.331 175.510 0.139 0.000 1.230 112 N CA 0.110 53.197 53.050 0.061 0.000 0.941 112 N CB 1.452 39.938 38.487 -0.003 0.000 1.219 112 N HN 1.324 nan 8.380 nan 0.000 0.560 113 S N -2.108 113.671 115.700 0.132 0.000 2.615 113 S HA 0.323 4.793 4.470 -0.000 0.000 0.269 113 S C 0.845 175.562 174.600 0.194 0.000 1.161 113 S CA -0.762 57.552 58.200 0.190 0.000 0.817 113 S CB 0.006 63.269 63.200 0.104 0.000 1.131 113 S HN 0.645 nan 8.310 nan 0.000 0.467 114 I N -0.619 120.062 120.570 0.186 0.000 2.700 114 I HA 0.080 4.250 4.170 -0.000 0.000 0.261 114 I C 1.315 177.480 176.117 0.081 0.000 1.219 114 I CA 0.995 62.380 61.300 0.142 0.000 1.463 114 I CB -0.590 37.447 38.000 0.061 0.000 1.092 114 I HN 0.543 nan 8.210 nan 0.000 0.452 115 L N 0.995 122.256 121.223 0.062 0.000 2.599 115 L HA 0.364 4.703 4.340 -0.000 0.000 0.230 115 L C 1.114 178.008 176.870 0.041 0.000 1.141 115 L CA 0.113 54.978 54.840 0.043 0.000 0.877 115 L CB -0.459 41.619 42.059 0.032 0.000 1.009 115 L HN 0.471 nan 8.230 nan 0.000 0.447 116 A N -0.478 122.370 122.820 0.047 0.000 2.566 116 A HA 0.479 4.799 4.320 -0.000 0.000 0.291 116 A C -0.952 176.651 177.584 0.032 0.000 1.278 116 A CA -0.498 51.561 52.037 0.036 0.000 0.711 116 A CB 0.733 19.749 19.000 0.026 0.000 1.332 116 A HN 0.009 nan 8.150 nan 0.000 0.478 117 E N -0.268 119.951 120.200 0.033 0.000 2.417 117 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 117 E C 0.434 177.009 176.600 -0.041 0.000 1.000 117 E CA -0.047 56.372 56.400 0.032 0.000 0.919 117 E CB 0.592 30.377 29.700 0.141 0.000 0.955 117 E HN 0.553 nan 8.360 nan 0.000 0.455 118 L N 3.885 125.053 121.223 -0.092 0.000 2.156 118 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 118 L C 1.839 178.424 176.870 -0.476 0.000 1.095 118 L CA 2.072 56.794 54.840 -0.196 0.000 0.770 118 L CB -0.361 41.611 42.059 -0.144 0.000 0.914 118 L HN 0.709 nan 8.230 nan 0.000 0.439 119 S N -1.810 113.538 115.700 -0.587 0.000 2.603 119 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 119 S C 1.167 175.550 174.600 -0.363 0.000 0.967 119 S CA -0.020 57.561 58.200 -1.033 0.000 0.920 119 S CB -0.802 62.000 63.200 -0.663 0.000 0.773 119 S HN 0.426 nan 8.310 nan 0.000 0.529 120 N N 3.129 121.651 118.700 -0.296 0.000 3.103 120 N HA 0.134 4.874 4.740 -0.000 0.000 0.305 120 N C -0.719 174.635 175.510 -0.259 0.000 1.232 120 N CA 0.173 52.920 53.050 -0.505 0.000 1.190 120 N CB -0.403 37.729 38.487 -0.592 0.000 1.461 120 N HN 0.575 nan 8.380 nan 0.000 0.538 121 E N -0.030 120.102 120.200 -0.115 0.000 2.202 121 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 121 E C -0.826 175.766 176.600 -0.014 0.000 0.951 121 E CA -0.951 55.452 56.400 0.005 0.000 0.813 121 E CB 1.605 31.395 29.700 0.149 0.000 1.151 121 E HN 0.414 nan 8.360 nan 0.000 0.398 122 A N 1.694 124.509 122.820 -0.009 0.000 2.387 122 A HA 0.525 4.845 4.320 -0.000 0.000 0.303 122 A C -0.604 176.970 177.584 -0.017 0.000 1.145 122 A CA -0.682 51.347 52.037 -0.015 0.000 0.801 122 A CB 1.077 20.064 19.000 -0.021 0.000 1.342 122 A HN 0.392 nan 8.150 nan 0.000 0.440 123 V N 0.837 120.737 119.914 -0.023 0.000 2.585 123 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 123 V C 1.234 177.307 176.094 -0.035 0.000 1.035 123 V CA 1.152 63.431 62.300 -0.035 0.000 1.084 123 V CB 0.850 32.654 31.823 -0.032 0.000 0.953 123 V HN 1.149 nan 8.190 nan 0.000 0.483 124 A N 5.603 128.392 122.820 -0.052 0.000 2.431 124 A HA 0.600 4.920 4.320 -0.000 0.000 0.239 124 A C 0.062 177.621 177.584 -0.042 0.000 1.230 124 A CA 0.142 52.153 52.037 -0.044 0.000 0.928 124 A CB 0.088 19.052 19.000 -0.061 0.000 1.006 124 A HN 0.901 nan 8.150 nan 0.000 0.520 125 L N -2.737 118.458 121.223 -0.046 0.000 2.505 125 L HA 0.715 5.055 4.340 -0.000 0.000 0.259 125 L C -0.341 176.509 176.870 -0.033 0.000 0.952 125 L CA -0.955 53.863 54.840 -0.038 0.000 0.840 125 L CB 0.895 42.928 42.059 -0.045 0.000 1.358 125 L HN 0.089 nan 8.230 nan 0.000 0.409 126 S N 1.492 117.177 115.700 -0.025 0.000 2.592 126 S HA 0.379 4.848 4.470 -0.000 0.000 0.271 126 S C 1.050 175.637 174.600 -0.023 0.000 1.326 126 S CA -0.207 57.980 58.200 -0.021 0.000 1.024 126 S CB 0.850 64.041 63.200 -0.015 0.000 0.921 126 S HN 0.888 nan 8.310 nan 0.000 0.527 127 M N 1.329 120.917 119.600 -0.021 0.000 2.213 127 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 127 M C 1.475 177.765 176.300 -0.017 0.000 1.062 127 M CA 1.764 57.052 55.300 -0.020 0.000 1.105 127 M CB -1.361 31.229 32.600 -0.017 0.000 1.385 127 M HN 0.978 nan 8.290 nan 0.000 0.417 128 D N -0.256 120.136 120.400 -0.014 0.000 2.126 128 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 128 D C 1.622 177.915 176.300 -0.012 0.000 1.001 128 D CA 2.079 56.072 54.000 -0.011 0.000 0.841 128 D CB -0.280 40.515 40.800 -0.010 0.000 0.949 128 D HN 0.493 nan 8.370 nan 0.000 0.446 129 D N -1.212 119.179 120.400 -0.015 0.000 2.183 129 D HA 0.055 4.695 4.640 -0.000 0.000 0.203 129 D C 1.925 178.213 176.300 -0.021 0.000 0.969 129 D CA 1.215 55.206 54.000 -0.017 0.000 0.842 129 D CB -0.336 40.453 40.800 -0.017 0.000 0.957 129 D HN 0.281 nan 8.370 nan 0.000 0.484 130 A N -0.077 122.729 122.820 -0.025 0.000 1.902 130 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 130 A C 2.481 180.052 177.584 -0.022 0.000 1.181 130 A CA 1.544 53.563 52.037 -0.029 0.000 0.623 130 A CB -0.841 18.139 19.000 -0.033 0.000 0.818 130 A HN 0.178 nan 8.150 nan 0.000 0.443 131 V N 0.029 119.933 119.914 -0.016 0.000 2.295 131 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 131 V C 2.631 178.720 176.094 -0.009 0.000 1.049 131 V CA 2.342 64.636 62.300 -0.010 0.000 1.024 131 V CB -0.833 30.987 31.823 -0.006 0.000 0.648 131 V HN 0.678 nan 8.190 nan 0.000 0.447 132 R N -0.219 120.275 120.500 -0.010 0.000 2.133 132 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 132 R C 1.933 178.227 176.300 -0.011 0.000 1.151 132 R CA 1.735 57.830 56.100 -0.009 0.000 0.971 132 R CB -0.265 30.030 30.300 -0.009 0.000 0.866 132 R HN 0.470 nan 8.270 nan 0.000 0.447 133 L N 0.719 121.932 121.223 -0.016 0.000 2.612 133 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 133 L C 0.306 177.163 176.870 -0.021 0.000 1.140 133 L CA -0.064 54.764 54.840 -0.020 0.000 0.896 133 L CB -0.233 41.809 42.059 -0.028 0.000 1.065 133 L HN 0.340 nan 8.230 nan 0.000 0.447 134 N N 0.255 118.946 118.700 -0.015 0.000 2.727 134 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 134 N C -0.121 175.377 175.510 -0.019 0.000 1.048 134 N CA 0.631 53.673 53.050 -0.012 0.000 0.714 134 N CB -0.952 37.530 38.487 -0.008 0.000 0.959 134 N HN 0.260 nan 8.380 nan 0.000 0.544 135 S N -0.763 114.922 115.700 -0.026 0.000 2.576 135 S HA 0.099 4.569 4.470 -0.000 0.000 0.272 135 S C 1.483 176.066 174.600 -0.027 0.000 1.352 135 S CA -0.092 58.087 58.200 -0.035 0.000 1.021 135 S CB 1.218 64.393 63.200 -0.042 0.000 0.887 135 S HN 0.475 nan 8.310 nan 0.000 0.542 136 C N 0.906 120.185 119.300 -0.035 0.000 2.674 136 C HA 0.640 5.100 4.460 -0.000 0.000 0.276 136 C C 1.159 176.135 174.990 -0.024 0.000 1.300 136 C CA 0.290 59.292 59.018 -0.027 0.000 1.732 136 C CB -1.291 26.427 27.740 -0.038 0.000 2.076 136 C HN 0.928 nan 8.230 nan 0.000 0.548 137 A N -0.150 122.649 122.820 -0.036 0.000 2.601 137 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 137 A C -1.161 176.394 177.584 -0.048 0.000 1.075 137 A CA -0.179 51.839 52.037 -0.032 0.000 0.671 137 A CB 0.590 19.575 19.000 -0.024 0.000 1.277 137 A HN 0.601 nan 8.150 nan 0.000 0.417 138 V N -1.806 118.080 119.914 -0.047 0.000 2.715 138 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 138 V C 0.085 176.138 176.094 -0.070 0.000 1.054 138 V CA -0.270 61.991 62.300 -0.064 0.000 0.928 138 V CB 1.209 32.996 31.823 -0.059 0.000 1.007 138 V HN 2.286 nan 8.190 nan 0.000 0.437 139 A N 2.444 125.207 122.820 -0.095 0.000 2.386 139 A HA 1.066 5.386 4.320 -0.000 0.000 0.311 139 A C -0.173 177.336 177.584 -0.124 0.000 1.068 139 A CA -0.210 51.766 52.037 -0.101 0.000 0.743 139 A CB 1.691 20.627 19.000 -0.107 0.000 1.258 139 A HN 2.432 nan 8.150 nan 0.000 0.429 140 A N 1.281 124.035 122.820 -0.111 0.000 2.572 140 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 140 A C -1.157 176.354 177.584 -0.121 0.000 1.072 140 A CA -0.641 51.325 52.037 -0.118 0.000 0.691 140 A CB 1.172 20.119 19.000 -0.088 0.000 1.291 140 A HN 0.719 nan 8.150 nan 0.000 0.404 141 Q N 0.680 120.396 119.800 -0.141 0.000 2.286 141 Q HA 0.350 4.690 4.340 -0.000 0.000 0.257 141 Q C -0.369 175.474 176.000 -0.263 0.000 0.941 141 Q CA -0.164 55.478 55.803 -0.268 0.000 0.912 141 Q CB 1.799 30.275 28.738 -0.437 0.000 1.192 141 Q HN 0.614 nan 8.270 nan 0.000 0.410 142 V N 4.136 123.893 119.914 -0.262 0.000 2.472 142 V HA 0.281 4.401 4.120 -0.000 0.000 0.290 142 V C -1.308 174.639 176.094 -0.244 0.000 1.037 142 V CA -0.423 61.786 62.300 -0.151 0.000 0.908 142 V CB 0.678 32.463 31.823 -0.063 0.000 0.985 142 V HN 0.694 nan 8.190 nan 0.000 0.454 143 Y N 6.573 126.932 120.300 0.099 0.000 2.638 143 Y HA 0.466 5.016 4.550 -0.000 0.000 0.367 143 Y C 0.402 176.389 175.900 0.144 0.000 1.001 143 Y CA -1.047 57.135 58.100 0.135 0.000 1.133 143 Y CB 0.337 38.869 38.460 0.120 0.000 1.199 143 Y HN 0.377 nan 8.280 nan 0.000 0.642 144 I N 1.289 122.009 120.570 0.250 0.000 2.752 144 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 144 I C 1.438 177.736 176.117 0.302 0.000 1.197 144 I CA 1.022 62.447 61.300 0.208 0.000 1.432 144 I CB -0.016 38.028 38.000 0.072 0.000 1.359 144 I HN 0.831 nan 8.210 nan 0.000 0.571 145 G N 4.526 113.450 108.800 0.205 0.000 2.199 145 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 145 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 145 G C 0.503 175.462 174.900 0.098 0.000 0.982 145 G CA 0.319 45.512 45.100 0.155 0.000 0.632 145 G HN 0.589 nan 8.290 nan 0.000 0.529 146 S N -0.680 115.097 115.700 0.129 0.000 2.730 146 S HA 0.504 4.974 4.470 -0.000 0.000 0.284 146 S C 1.193 175.792 174.600 -0.001 0.000 1.153 146 S CA 0.246 58.483 58.200 0.062 0.000 0.995 146 S CB 1.835 65.080 63.200 0.075 0.000 1.058 146 S HN 0.390 nan 8.310 nan 0.000 0.552 147 E N -0.231 119.918 120.200 -0.085 0.000 2.097 147 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 147 E C -0.127 176.245 176.600 -0.380 0.000 1.000 147 E CA 1.585 57.825 56.400 -0.267 0.000 0.804 147 E CB -0.067 29.400 29.700 -0.388 0.000 0.740 147 E HN 0.679 nan 8.360 nan 0.000 0.454 148 Y N 0.398 120.699 120.300 0.003 0.000 2.801 148 Y HA 0.158 4.708 4.550 -0.000 0.000 0.318 148 Y C 1.426 177.387 175.900 0.102 0.000 1.073 148 Y CA -0.174 57.950 58.100 0.041 0.000 1.360 148 Y CB 0.094 38.554 38.460 -0.000 0.000 1.220 148 Y HN 0.132 nan 8.280 nan 0.000 0.536 149 E N 0.198 120.514 120.200 0.194 0.000 2.070 149 E HA -0.362 3.988 4.350 -0.000 0.000 0.197 149 E C 1.707 178.431 176.600 0.207 0.000 1.004 149 E CA 2.031 58.556 56.400 0.207 0.000 0.805 149 E CB -0.030 29.762 29.700 0.154 0.000 0.744 149 E HN 0.692 nan 8.360 nan 0.000 0.451 150 H N 0.103 119.233 119.070 0.100 0.000 2.290 150 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 150 H C 2.185 177.571 175.328 0.097 0.000 1.087 150 H CA 2.423 58.520 56.048 0.080 0.000 1.291 150 H CB -0.269 29.529 29.762 0.061 0.000 1.369 150 H HN 0.117 nan 8.280 nan 0.000 0.492 151 Q N 0.437 120.332 119.800 0.159 0.000 2.096 151 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 151 Q C 2.607 178.634 176.000 0.046 0.000 0.982 151 Q CA 2.259 58.106 55.803 0.073 0.000 0.850 151 Q CB -0.631 28.204 28.738 0.162 0.000 0.901 151 Q HN 0.598 nan 8.270 nan 0.000 0.422 152 S N -0.770 115.006 115.700 0.127 0.000 2.382 152 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 152 S C 1.965 176.588 174.600 0.038 0.000 1.027 152 S CA 1.299 59.577 58.200 0.129 0.000 0.991 152 S CB -0.596 62.768 63.200 0.274 0.000 0.823 152 S HN 0.478 nan 8.310 nan 0.000 0.469 153 I N 1.523 122.097 120.570 0.007 0.000 2.353 153 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 153 I C 2.665 178.738 176.117 -0.073 0.000 1.119 153 I CA 1.123 62.403 61.300 -0.034 0.000 1.417 153 I CB -0.291 37.689 38.000 -0.034 0.000 1.078 153 I HN 0.267 nan 8.210 nan 0.000 0.421 154 K N 0.821 121.145 120.400 -0.125 0.000 2.103 154 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 154 K C 1.869 178.432 176.600 -0.063 0.000 1.048 154 K CA 1.427 57.642 56.287 -0.120 0.000 0.930 154 K CB -0.295 32.106 32.500 -0.164 0.000 0.716 154 K HN 0.279 nan 8.250 nan 0.000 0.444 155 N N 1.114 119.788 118.700 -0.042 0.000 2.094 155 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 155 N C 1.660 177.148 175.510 -0.036 0.000 1.023 155 N CA 1.160 54.191 53.050 -0.030 0.000 0.857 155 N CB -0.204 38.274 38.487 -0.015 0.000 1.013 155 N HN 0.124 nan 8.380 nan 0.000 0.426 156 I N 0.982 121.529 120.570 -0.038 0.000 2.233 156 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 156 I C 2.239 178.334 176.117 -0.036 0.000 1.093 156 I CA 0.511 61.788 61.300 -0.038 0.000 1.380 156 I CB -0.920 37.058 38.000 -0.038 0.000 1.067 156 I HN 0.057 nan 8.210 nan 0.000 0.413 157 I N 0.540 121.087 120.570 -0.038 0.000 2.151 157 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 157 I C 2.743 178.842 176.117 -0.030 0.000 1.080 157 I CA 1.572 62.852 61.300 -0.035 0.000 1.339 157 I CB -0.331 37.644 38.000 -0.041 0.000 1.039 157 I HN 0.357 nan 8.210 nan 0.000 0.409 158 Q N 0.859 120.640 119.800 -0.032 0.000 2.050 158 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 158 Q C 2.398 178.382 176.000 -0.025 0.000 0.980 158 Q CA 1.690 57.477 55.803 -0.027 0.000 0.840 158 Q CB -0.060 28.662 28.738 -0.027 0.000 0.898 158 Q HN 0.504 nan 8.270 nan 0.000 0.424 159 L N -0.235 120.970 121.223 -0.030 0.000 2.046 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 159 L C 2.431 179.286 176.870 -0.025 0.000 1.077 159 L CA 0.751 55.573 54.840 -0.030 0.000 0.747 159 L CB -0.387 41.649 42.059 -0.037 0.000 0.896 159 L HN 0.134 nan 8.230 nan 0.000 0.432 160 V N -0.382 119.517 119.914 -0.024 0.000 2.295 160 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 160 V C 2.164 178.248 176.094 -0.017 0.000 1.049 160 V CA 1.871 64.159 62.300 -0.020 0.000 1.024 160 V CB -0.537 31.274 31.823 -0.020 0.000 0.648 160 V HN 0.423 nan 8.190 nan 0.000 0.447 161 D N 0.495 120.885 120.400 -0.017 0.000 2.116 161 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 161 D C 2.190 178.483 176.300 -0.012 0.000 0.998 161 D CA 1.941 55.933 54.000 -0.014 0.000 0.836 161 D CB -0.293 40.499 40.800 -0.013 0.000 0.951 161 D HN 0.459 nan 8.370 nan 0.000 0.449 162 A N 0.383 123.195 122.820 -0.014 0.000 1.929 162 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 162 A C 2.348 179.925 177.584 -0.012 0.000 1.176 162 A CA 1.801 53.831 52.037 -0.013 0.000 0.628 162 A CB -0.838 18.153 19.000 -0.015 0.000 0.816 162 A HN 0.297 nan 8.150 nan 0.000 0.444 163 G N -0.760 108.032 108.800 -0.014 0.000 2.422 163 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 163 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 163 G C 1.461 176.356 174.900 -0.008 0.000 1.146 163 G CA 1.190 46.283 45.100 -0.012 0.000 0.769 163 G HN 0.327 nan 8.290 nan 0.000 0.547 164 M N 0.626 120.221 119.600 -0.009 0.000 2.296 164 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 164 M C 2.245 178.543 176.300 -0.003 0.000 1.064 164 M CA 0.896 56.192 55.300 -0.006 0.000 1.109 164 M CB -0.697 31.899 32.600 -0.007 0.000 1.396 164 M HN 0.227 nan 8.290 nan 0.000 0.430 165 K N -0.729 119.668 120.400 -0.004 0.000 2.360 165 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 165 K C 1.528 178.129 176.600 0.001 0.000 1.046 165 K CA 0.765 57.050 56.287 -0.002 0.000 0.945 165 K CB 0.283 32.781 32.500 -0.004 0.000 0.750 165 K HN 0.174 nan 8.250 nan 0.000 0.464 166 V N -0.962 118.953 119.914 0.001 0.000 3.392 166 V HA 0.122 4.241 4.120 -0.000 0.000 0.285 166 V C 0.659 176.759 176.094 0.010 0.000 1.582 166 V CA 0.606 62.909 62.300 0.004 0.000 1.034 166 V CB 1.165 32.987 31.823 -0.000 0.000 0.846 166 V HN 0.464 nan 8.190 nan 0.000 0.431 167 G N 1.276 110.081 108.800 0.009 0.000 2.143 167 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.249 167 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.249 167 G C -0.017 174.886 174.900 0.005 0.000 0.981 167 G CA 0.553 45.660 45.100 0.012 0.000 0.665 167 G HN 0.433 nan 8.290 nan 0.000 0.528 168 M N 1.801 121.401 119.600 -0.000 0.000 2.080 168 M HA 0.611 5.091 4.480 -0.000 0.000 0.350 168 M C -2.305 173.992 176.300 -0.006 0.000 1.173 168 M CA -2.827 52.471 55.300 -0.005 0.000 1.052 168 M CB 1.133 33.727 32.600 -0.009 0.000 1.577 168 M HN -0.055 nan 8.290 nan 0.000 0.455 169 P HA 0.247 nan 4.420 nan 0.000 0.271 169 P C -1.105 176.193 177.300 -0.003 0.000 1.218 169 P CA -0.244 62.859 63.100 0.006 0.000 0.780 169 P CB 0.555 32.273 31.700 0.028 0.000 0.901 170 T N 3.043 117.595 114.554 -0.005 0.000 2.824 170 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 170 T C -0.134 174.560 174.700 -0.011 0.000 0.995 170 T CA -0.426 61.664 62.100 -0.016 0.000 1.009 170 T CB 0.606 69.461 68.868 -0.023 0.000 0.955 170 T HN 0.359 nan 8.240 nan 0.000 0.452 171 M N 3.390 122.977 119.600 -0.022 0.000 2.149 171 M HA 0.683 5.163 4.480 -0.000 0.000 0.342 171 M C -0.678 175.596 176.300 -0.043 0.000 1.068 171 M CA -0.776 54.512 55.300 -0.021 0.000 0.991 171 M CB 0.673 33.262 32.600 -0.018 0.000 1.596 171 M HN 0.677 nan 8.290 nan 0.000 0.439 172 A N 5.143 127.938 122.820 -0.041 0.000 2.289 172 A HA 0.644 4.963 4.320 -0.000 0.000 0.298 172 A C -0.905 176.639 177.584 -0.066 0.000 1.208 172 A CA -0.602 51.401 52.037 -0.057 0.000 0.845 172 A CB 0.597 19.567 19.000 -0.049 0.000 1.125 172 A HN 0.675 nan 8.150 nan 0.000 0.517 173 V N 2.971 122.831 119.914 -0.090 0.000 2.384 173 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 173 V C 0.685 176.719 176.094 -0.101 0.000 1.020 173 V CA -0.209 62.031 62.300 -0.100 0.000 0.850 173 V CB 1.491 33.250 31.823 -0.107 0.000 0.987 173 V HN 0.984 nan 8.190 nan 0.000 0.436 174 T N 1.800 116.334 114.554 -0.035 0.000 2.987 174 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 174 T C 0.560 175.367 174.700 0.178 0.000 0.981 174 T CA -0.163 61.981 62.100 0.073 0.000 1.031 174 T CB 0.269 69.266 68.868 0.215 0.000 0.976 174 T HN 0.839 nan 8.240 nan 0.000 0.612 175 G N 2.386 111.160 108.800 -0.043 0.000 2.448 175 G HA2 0.554 4.514 3.960 -0.000 0.000 0.285 175 G HA3 0.554 4.514 3.960 -0.000 0.000 0.285 175 G C -0.362 174.709 174.900 0.285 0.000 1.176 175 G CA -0.703 44.405 45.100 0.014 0.000 0.852 175 G HN 0.761 nan 8.290 nan 0.000 0.530 182 R N 4.274 124.640 120.500 -0.223 0.000 4.306 182 R HA 0.354 4.694 4.340 -0.000 0.000 0.266 182 R C -0.325 175.967 176.300 -0.014 0.000 1.624 182 R CA -0.319 55.678 56.100 -0.172 0.000 1.487 182 R CB -0.060 30.257 30.300 0.027 0.000 1.441 182 R HN 0.821 nan 8.270 nan 0.000 0.750 183 D N -1.405 118.938 120.400 -0.094 0.000 2.506 183 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 183 D C 0.670 177.038 176.300 0.114 0.000 1.089 183 D CA -0.749 53.279 54.000 0.046 0.000 1.050 183 D CB 0.772 41.579 40.800 0.011 0.000 1.221 183 D HN -0.102 nan 8.370 nan 0.000 0.589 184 Q N 0.311 120.192 119.800 0.136 0.000 2.084 184 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 184 Q C 1.982 178.039 176.000 0.094 0.000 0.978 184 Q CA 1.808 57.701 55.803 0.150 0.000 0.844 184 Q CB -0.093 28.699 28.738 0.090 0.000 0.898 184 Q HN 0.707 nan 8.270 nan 0.000 0.426 185 R N -1.088 119.443 120.500 0.053 0.000 2.115 185 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 185 R C 2.214 178.524 176.300 0.016 0.000 1.111 185 R CA 1.407 57.524 56.100 0.028 0.000 0.976 185 R CB -1.036 29.277 30.300 0.022 0.000 0.870 185 R HN 0.275 nan 8.270 nan 0.000 0.445 186 Y N 1.275 121.496 120.300 -0.131 0.000 2.133 186 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 186 Y C 1.686 177.480 175.900 -0.178 0.000 1.134 186 Y CA 1.322 59.290 58.100 -0.219 0.000 1.133 186 Y CB -0.321 37.898 38.460 -0.402 0.000 0.987 186 Y HN -0.093 nan 8.280 nan 0.000 0.502 187 F N -0.208 119.709 119.950 -0.054 0.000 2.216 187 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 187 F C 2.773 178.475 175.800 -0.164 0.000 1.085 187 F CA 1.548 59.467 58.000 -0.135 0.000 1.326 187 F CB -1.222 37.817 39.000 0.065 0.000 1.027 187 F HN -0.001 nan 8.300 nan 0.000 0.497 188 S N 0.165 115.889 115.700 0.039 0.000 2.368 188 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 188 S C 2.073 176.628 174.600 -0.074 0.000 1.030 188 S CA 1.036 59.222 58.200 -0.025 0.000 0.999 188 S CB -0.559 62.627 63.200 -0.022 0.000 0.844 188 S HN 0.279 nan 8.310 nan 0.000 0.459 189 L N 1.687 122.834 121.223 -0.126 0.000 1.994 189 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 189 L C 2.334 179.102 176.870 -0.169 0.000 1.071 189 L CA 2.191 56.945 54.840 -0.143 0.000 0.745 189 L CB -1.038 40.923 42.059 -0.162 0.000 0.892 189 L HN 0.244 nan 8.230 nan 0.000 0.431 190 A N -1.313 121.336 122.820 -0.285 0.000 1.898 190 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 190 A C 2.326 179.854 177.584 -0.094 0.000 1.181 190 A CA 2.212 54.117 52.037 -0.219 0.000 0.620 190 A CB -1.341 17.466 19.000 -0.321 0.000 0.819 190 A HN 0.633 nan 8.150 nan 0.000 0.442 191 T N -1.870 112.648 114.554 -0.060 0.000 2.777 191 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 191 T C 1.989 176.656 174.700 -0.054 0.000 1.040 191 T CA 1.538 63.612 62.100 -0.044 0.000 1.141 191 T CB -0.276 68.567 68.868 -0.041 0.000 0.868 191 T HN 0.361 nan 8.240 nan 0.000 0.444 192 R N 1.402 121.867 120.500 -0.059 0.000 2.075 192 R HA 0.218 4.557 4.340 -0.000 0.000 0.232 192 R C 2.363 178.636 176.300 -0.045 0.000 1.126 192 R CA 1.167 57.236 56.100 -0.053 0.000 0.963 192 R CB -1.116 29.153 30.300 -0.052 0.000 0.858 192 R HN 0.564 nan 8.270 nan 0.000 0.435 193 I N 0.461 121.002 120.570 -0.048 0.000 2.151 193 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 193 I C 2.277 178.375 176.117 -0.033 0.000 1.080 193 I CA 1.600 62.878 61.300 -0.036 0.000 1.339 193 I CB -0.507 37.472 38.000 -0.034 0.000 1.039 193 I HN 0.327 nan 8.210 nan 0.000 0.409 194 A N 0.596 123.394 122.820 -0.038 0.000 1.902 194 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 194 A C 2.517 180.080 177.584 -0.034 0.000 1.181 194 A CA 1.943 53.959 52.037 -0.036 0.000 0.623 194 A CB -0.812 18.165 19.000 -0.039 0.000 0.818 194 A HN 0.462 nan 8.150 nan 0.000 0.443 195 A N -0.612 122.186 122.820 -0.037 0.000 1.930 195 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 195 A C 1.950 179.515 177.584 -0.031 0.000 1.175 195 A CA 1.927 53.942 52.037 -0.036 0.000 0.627 195 A CB -0.424 18.551 19.000 -0.043 0.000 0.815 195 A HN 0.559 nan 8.150 nan 0.000 0.443 196 E N -0.675 119.508 120.200 -0.030 0.000 2.072 196 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 196 E C 1.893 178.480 176.600 -0.021 0.000 0.985 196 E CA 1.311 57.697 56.400 -0.025 0.000 0.801 196 E CB -0.176 29.510 29.700 -0.023 0.000 0.750 196 E HN 0.419 nan 8.360 nan 0.000 0.452 197 M N -1.210 118.377 119.600 -0.022 0.000 2.460 197 M HA 0.086 4.566 4.480 -0.000 0.000 0.263 197 M C 1.399 177.686 176.300 -0.021 0.000 1.071 197 M CA 1.476 56.763 55.300 -0.021 0.000 1.096 197 M CB -0.229 32.356 32.600 -0.024 0.000 1.408 197 M HN 0.378 nan 8.290 nan 0.000 0.463 198 G N -0.533 108.254 108.800 -0.022 0.000 2.183 198 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.168 198 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.168 198 G C 0.263 175.151 174.900 -0.020 0.000 1.008 198 G CA -0.039 45.049 45.100 -0.020 0.000 0.677 198 G HN 0.758 nan 8.290 nan 0.000 0.498 199 A N -0.173 122.633 122.820 -0.023 0.000 2.511 199 A HA 0.587 4.906 4.320 -0.000 0.000 0.242 199 A C 1.188 178.763 177.584 -0.015 0.000 1.069 199 A CA 1.186 53.211 52.037 -0.020 0.000 0.763 199 A CB 0.384 19.369 19.000 -0.025 0.000 1.001 199 A HN 0.385 nan 8.150 nan 0.000 0.498 200 Q N 0.663 120.460 119.800 -0.004 0.000 2.402 200 Q HA 0.314 4.654 4.340 -0.000 0.000 0.206 200 Q C -0.311 175.696 176.000 0.012 0.000 0.919 200 Q CA 0.964 56.769 55.803 0.003 0.000 0.923 200 Q CB 0.200 28.949 28.738 0.019 0.000 1.048 200 Q HN 0.767 nan 8.270 nan 0.000 0.515 201 I N 0.495 121.083 120.570 0.029 0.000 2.582 201 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 201 I C -1.008 175.121 176.117 0.020 0.000 1.066 201 I CA -0.971 60.365 61.300 0.059 0.000 1.053 201 I CB 2.232 40.325 38.000 0.154 0.000 1.241 201 I HN -0.125 nan 8.210 nan 0.000 0.421 202 I N 4.962 125.538 120.570 0.011 0.000 2.406 202 I HA 0.385 4.554 4.170 -0.000 0.000 0.290 202 I C -0.264 175.844 176.117 -0.014 0.000 0.999 202 I CA -0.638 60.652 61.300 -0.016 0.000 1.124 202 I CB 1.733 39.712 38.000 -0.035 0.000 1.289 202 I HN 0.569 nan 8.210 nan 0.000 0.441 203 K N 4.287 124.660 120.400 -0.045 0.000 2.235 203 K HA 0.619 4.939 4.320 -0.000 0.000 0.266 203 K C -0.707 175.804 176.600 -0.149 0.000 0.980 203 K CA -0.045 56.192 56.287 -0.084 0.000 0.849 203 K CB 1.871 34.310 32.500 -0.101 0.000 1.098 203 K HN 0.794 nan 8.250 nan 0.000 0.445 204 T N 1.903 116.338 114.554 -0.197 0.000 2.647 204 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 204 T C -1.604 172.831 174.700 -0.441 0.000 1.126 204 T CA -0.502 61.420 62.100 -0.297 0.000 1.040 204 T CB 0.363 69.111 68.868 -0.200 0.000 1.472 204 T HN 0.393 nan 8.240 nan 0.000 0.500 205 Y N 0.315 120.367 120.300 -0.414 0.000 2.419 205 Y HA 0.580 5.130 4.550 -0.000 0.000 0.328 205 Y C -0.206 175.605 175.900 -0.148 0.000 1.162 205 Y CA -0.668 57.276 58.100 -0.259 0.000 1.174 205 Y CB 0.824 39.123 38.460 -0.269 0.000 1.228 205 Y HN 0.620 nan 8.280 nan 0.000 0.473 206 Y N 1.147 121.420 120.300 -0.045 0.000 2.336 206 Y HA 0.487 5.037 4.550 -0.000 0.000 0.331 206 Y C -0.817 175.077 175.900 -0.009 0.000 1.211 206 Y CA -0.507 57.435 58.100 -0.262 0.000 1.346 206 Y CB 0.603 38.823 38.460 -0.400 0.000 1.271 206 Y HN 0.329 nan 8.280 nan 0.000 0.538 207 V N 6.281 125.648 119.914 -0.911 0.000 2.709 207 V HA 0.168 4.288 4.120 -0.000 0.000 0.308 207 V C 0.477 176.141 176.094 -0.716 0.000 1.062 207 V CA -0.841 61.186 62.300 -0.455 0.000 0.901 207 V CB 1.838 33.678 31.823 0.028 0.000 1.003 207 V HN 0.861 nan 8.190 nan 0.000 0.425 208 E N 2.789 122.824 120.200 -0.275 0.000 2.114 208 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 208 E C 0.510 177.083 176.600 -0.046 0.000 1.008 208 E CA 1.459 57.808 56.400 -0.084 0.000 0.810 208 E CB -0.043 29.668 29.700 0.017 0.000 0.739 208 E HN 0.790 nan 8.360 nan 0.000 0.456 209 K N -2.456 117.923 120.400 -0.036 0.000 2.468 209 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 209 K C 0.483 177.105 176.600 0.037 0.000 0.932 209 K CA -0.259 56.040 56.287 0.020 0.000 0.794 209 K CB 2.216 34.736 32.500 0.034 0.000 1.241 209 K HN 0.016 nan 8.250 nan 0.000 0.428 210 G N 1.811 110.648 108.800 0.062 0.000 2.175 210 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 210 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 210 G C 0.327 175.269 174.900 0.069 0.000 0.982 210 G CA 0.206 45.341 45.100 0.058 0.000 0.641 210 G HN 0.668 nan 8.290 nan 0.000 0.527 211 F N 1.690 121.603 119.950 -0.061 0.000 2.154 211 F HA -0.060 4.466 4.527 -0.000 0.000 0.301 211 F C 2.423 178.226 175.800 0.005 0.000 1.087 211 F CA 2.558 60.527 58.000 -0.053 0.000 1.274 211 F CB 0.007 38.938 39.000 -0.115 0.000 1.009 211 F HN 0.438 nan 8.300 nan 0.000 0.485 212 E N -0.207 120.035 120.200 0.069 0.000 2.171 212 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 212 E C 2.235 178.768 176.600 -0.111 0.000 0.997 212 E CA 1.507 57.900 56.400 -0.012 0.000 0.810 212 E CB -0.251 29.475 29.700 0.043 0.000 0.738 212 E HN 0.505 nan 8.360 nan 0.000 0.467 213 R N 0.320 120.763 120.500 -0.096 0.000 2.093 213 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 213 R C 2.451 178.666 176.300 -0.141 0.000 1.101 213 R CA 0.698 56.745 56.100 -0.089 0.000 0.979 213 R CB -0.172 30.103 30.300 -0.042 0.000 0.877 213 R HN 0.146 nan 8.270 nan 0.000 0.441 214 I N 0.155 120.595 120.570 -0.218 0.000 2.163 214 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 214 I C 2.119 178.047 176.117 -0.315 0.000 1.085 214 I CA 1.312 62.452 61.300 -0.268 0.000 1.347 214 I CB -0.370 37.406 38.000 -0.374 0.000 1.044 214 I HN -0.014 nan 8.210 nan 0.000 0.408 215 V N 1.056 120.709 119.914 -0.435 0.000 2.261 215 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 215 V C 2.738 178.724 176.094 -0.181 0.000 1.047 215 V CA 2.131 64.243 62.300 -0.313 0.000 1.015 215 V CB -1.045 30.601 31.823 -0.295 0.000 0.642 215 V HN 0.513 nan 8.190 nan 0.000 0.446 216 A N 0.348 123.079 122.820 -0.148 0.000 1.940 216 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 216 A C 2.272 179.803 177.584 -0.087 0.000 1.176 216 A CA 1.909 53.887 52.037 -0.098 0.000 0.631 216 A CB -1.022 17.933 19.000 -0.075 0.000 0.814 216 A HN 0.582 nan 8.150 nan 0.000 0.446 217 G N -2.055 106.688 108.800 -0.094 0.000 2.813 217 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 217 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 217 G C 0.495 175.349 174.900 -0.077 0.000 1.150 217 G CA 0.776 45.830 45.100 -0.075 0.000 0.785 217 G HN 0.537 nan 8.290 nan 0.000 0.535 218 C N 1.871 121.115 119.300 -0.094 0.000 2.281 218 C HA 0.619 5.079 4.460 -0.000 0.000 0.325 218 C C -1.431 173.509 174.990 -0.084 0.000 1.282 218 C CA -2.131 56.834 59.018 -0.088 0.000 1.640 218 C CB 1.525 29.203 27.740 -0.104 0.000 2.288 218 C HN 0.178 nan 8.230 nan 0.000 0.507 219 P HA 0.072 nan 4.420 nan 0.000 0.253 219 P C -0.008 177.248 177.300 -0.074 0.000 1.260 219 P CA 0.683 63.744 63.100 -0.066 0.000 0.800 219 P CB -0.247 31.423 31.700 -0.051 0.000 1.162 220 V N -5.641 114.223 119.914 -0.084 0.000 3.141 220 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 220 V C -3.090 172.926 176.094 -0.130 0.000 1.157 220 V CA -3.440 58.800 62.300 -0.099 0.000 1.041 220 V CB 1.243 33.023 31.823 -0.072 0.000 1.071 220 V HN -0.370 nan 8.190 nan 0.000 0.441 221 P HA 0.278 nan 4.420 nan 0.000 0.264 221 P C -0.635 176.605 177.300 -0.100 0.000 1.183 221 P CA 0.495 63.446 63.100 -0.249 0.000 0.763 221 P CB 0.170 31.526 31.700 -0.574 0.000 0.807 222 I N 2.998 123.533 120.570 -0.059 0.000 2.441 222 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 222 I C -0.202 175.967 176.117 0.088 0.000 0.994 222 I CA -0.902 60.403 61.300 0.008 0.000 1.144 222 I CB 1.929 39.915 38.000 -0.024 0.000 1.314 222 I HN -0.006 nan 8.210 nan 0.000 0.445 223 V N 6.514 126.481 119.914 0.089 0.000 2.656 223 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 223 V C -0.184 175.926 176.094 0.026 0.000 1.051 223 V CA -0.669 61.682 62.300 0.083 0.000 0.893 223 V CB 2.398 34.272 31.823 0.085 0.000 0.999 223 V HN 0.578 nan 8.190 nan 0.000 0.426 224 I N 1.990 122.566 120.570 0.010 0.000 2.437 224 I HA 0.926 5.095 4.170 -0.000 0.000 0.298 224 I C 0.328 176.381 176.117 -0.107 0.000 0.984 224 I CA -0.340 60.931 61.300 -0.048 0.000 1.214 224 I CB 1.602 39.580 38.000 -0.036 0.000 1.365 224 I HN 0.611 nan 8.210 nan 0.000 0.469 225 A N 3.944 126.628 122.820 -0.227 0.000 2.322 225 A HA 0.584 4.904 4.320 -0.000 0.000 0.269 225 A C 1.245 178.808 177.584 -0.034 0.000 1.094 225 A CA 0.016 51.935 52.037 -0.197 0.000 0.807 225 A CB 0.588 19.309 19.000 -0.465 0.000 1.047 225 A HN 1.061 nan 8.150 nan 0.000 0.487 226 G N 0.503 109.324 108.800 0.034 0.000 2.421 226 G HA2 0.420 4.380 3.960 -0.000 0.000 0.217 226 G HA3 0.420 4.380 3.960 -0.000 0.000 0.217 226 G C 1.134 176.106 174.900 0.121 0.000 1.143 226 G CA 0.943 46.076 45.100 0.055 0.000 0.784 226 G HN 2.301 nan 8.290 nan 0.000 0.541 227 G N 0.123 109.054 108.800 0.219 0.000 2.750 227 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.228 227 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.228 227 G C 0.126 175.104 174.900 0.130 0.000 1.367 227 G CA -0.016 45.230 45.100 0.244 0.000 0.871 227 G HN 1.067 nan 8.290 nan 0.000 0.560 228 K N -0.194 120.264 120.400 0.098 0.000 2.397 228 K HA 0.430 4.750 4.320 -0.000 0.000 0.265 228 K C 0.483 177.089 176.600 0.010 0.000 0.982 228 K CA 0.255 56.572 56.287 0.050 0.000 0.931 228 K CB 0.436 32.962 32.500 0.043 0.000 0.943 228 K HN 0.590 nan 8.250 nan 0.000 0.501 229 K N 2.194 122.583 120.400 -0.019 0.000 2.472 229 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 229 K C -0.980 175.604 176.600 -0.027 0.000 1.028 229 K CA 0.449 56.709 56.287 -0.045 0.000 1.045 229 K CB -0.080 32.389 32.500 -0.052 0.000 0.902 229 K HN 0.604 nan 8.250 nan 0.000 0.478 230 L N 6.144 127.345 121.223 -0.036 0.000 2.303 230 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 230 L C -2.049 174.797 176.870 -0.040 0.000 1.011 230 L CA -2.839 51.981 54.840 -0.032 0.000 0.818 230 L CB 1.855 43.895 42.059 -0.032 0.000 1.326 230 L HN 0.567 nan 8.230 nan 0.000 0.435 231 P HA 0.055 nan 4.420 nan 0.000 0.268 231 P C -0.131 177.128 177.300 -0.068 0.000 1.204 231 P CA -0.032 63.048 63.100 -0.034 0.000 0.768 231 P CB 0.688 32.365 31.700 -0.039 0.000 0.842 232 E N 1.940 122.104 120.200 -0.061 0.000 2.136 232 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 232 E C 1.875 178.399 176.600 -0.128 0.000 1.019 232 E CA 1.560 57.871 56.400 -0.149 0.000 0.819 232 E CB -0.296 29.186 29.700 -0.364 0.000 0.739 232 E HN 0.380 nan 8.360 nan 0.000 0.458 233 R N 0.374 120.752 120.500 -0.203 0.000 2.115 233 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 233 R C 1.840 178.006 176.300 -0.223 0.000 1.100 233 R CA 1.243 57.113 56.100 -0.382 0.000 0.980 233 R CB 0.065 29.798 30.300 -0.945 0.000 0.875 233 R HN 0.225 nan 8.270 nan 0.000 0.445 234 E N -0.169 119.929 120.200 -0.170 0.000 2.072 234 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 234 E C 1.925 178.471 176.600 -0.090 0.000 0.982 234 E CA 0.993 57.325 56.400 -0.114 0.000 0.803 234 E CB -0.044 29.606 29.700 -0.083 0.000 0.755 234 E HN 0.402 nan 8.360 nan 0.000 0.453 235 A N 1.266 124.033 122.820 -0.089 0.000 1.908 235 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 235 A C 2.174 179.711 177.584 -0.079 0.000 1.181 235 A CA 1.202 53.190 52.037 -0.081 0.000 0.627 235 A CB -0.713 18.235 19.000 -0.086 0.000 0.818 235 A HN 0.153 nan 8.150 nan 0.000 0.445 236 L N -0.905 120.276 121.223 -0.070 0.000 2.131 236 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 236 L C 2.681 179.549 176.870 -0.005 0.000 1.092 236 L CA 1.114 55.938 54.840 -0.026 0.000 0.759 236 L CB -0.492 41.572 42.059 0.008 0.000 0.903 236 L HN 0.374 nan 8.230 nan 0.000 0.435 237 E N 0.124 120.296 120.200 -0.046 0.000 2.047 237 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 237 E C 2.147 178.714 176.600 -0.056 0.000 0.987 237 E CA 1.288 57.670 56.400 -0.029 0.000 0.799 237 E CB -0.168 29.489 29.700 -0.072 0.000 0.752 237 E HN 0.422 nan 8.360 nan 0.000 0.449 238 M N 0.166 119.677 119.600 -0.148 0.000 2.082 238 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 238 M C 2.427 178.485 176.300 -0.403 0.000 1.069 238 M CA 1.736 56.830 55.300 -0.344 0.000 1.102 238 M CB -0.248 32.218 32.600 -0.225 0.000 1.336 238 M HN 0.194 nan 8.290 nan 0.000 0.404 239 C N -0.715 118.464 119.300 -0.202 0.000 2.432 239 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 239 C C 2.255 177.156 174.990 -0.150 0.000 1.249 239 C CA 0.947 59.861 59.018 -0.172 0.000 1.725 239 C CB -1.644 26.048 27.740 -0.081 0.000 2.028 239 C HN 0.894 nan 8.230 nan 0.000 0.477 240 W N 1.285 122.467 121.300 -0.196 0.000 2.335 240 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 240 W C 2.535 178.954 176.519 -0.166 0.000 1.213 240 W CA 1.709 58.969 57.345 -0.141 0.000 1.274 240 W CB -0.331 29.070 29.460 -0.099 0.000 1.148 240 W HN 0.295 nan 8.180 nan 0.000 0.498 241 Q N 0.163 119.969 119.800 0.009 0.000 2.050 241 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 241 Q C 2.387 178.185 176.000 -0.337 0.000 0.980 241 Q CA 2.071 57.791 55.803 -0.138 0.000 0.840 241 Q CB -1.499 27.101 28.738 -0.230 0.000 0.898 241 Q HN 0.444 nan 8.270 nan 0.000 0.424 242 A N 1.200 123.689 122.820 -0.553 0.000 1.877 242 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 242 A C 2.101 179.594 177.584 -0.152 0.000 1.186 242 A CA 1.342 53.126 52.037 -0.421 0.000 0.620 242 A CB -0.548 18.148 19.000 -0.508 0.000 0.822 242 A HN 0.263 nan 8.150 nan 0.000 0.443 243 I N 0.407 120.825 120.570 -0.255 0.000 2.179 243 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 243 I C 2.193 178.130 176.117 -0.299 0.000 1.088 243 I CA 2.215 63.369 61.300 -0.243 0.000 1.357 243 I CB -1.566 36.252 38.000 -0.304 0.000 1.051 243 I HN 0.458 nan 8.210 nan 0.000 0.409 244 D N 0.631 120.706 120.400 -0.542 0.000 2.182 244 D HA -0.227 4.413 4.640 -0.000 0.000 0.201 244 D C 1.940 178.100 176.300 -0.233 0.000 0.986 244 D CA 1.217 54.864 54.000 -0.587 0.000 0.847 244 D CB 0.044 40.129 40.800 -1.192 0.000 0.942 244 D HN 0.385 nan 8.370 nan 0.000 0.467 245 Q N -1.410 118.341 119.800 -0.081 0.000 2.365 245 Q HA 0.272 4.611 4.340 -0.000 0.000 0.203 245 Q C 1.012 177.081 176.000 0.116 0.000 0.929 245 Q CA 0.434 56.298 55.803 0.101 0.000 0.948 245 Q CB 0.859 29.791 28.738 0.324 0.000 1.043 245 Q HN 0.406 nan 8.270 nan 0.000 0.505 246 G N -0.019 108.807 108.800 0.043 0.000 2.192 246 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 246 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 246 G C 0.276 175.198 174.900 0.036 0.000 0.999 246 G CA -0.311 44.795 45.100 0.010 0.000 0.659 246 G HN 0.489 nan 8.290 nan 0.000 0.503 247 A N 0.452 123.363 122.820 0.152 0.000 2.520 247 A HA 0.588 4.908 4.320 -0.000 0.000 0.235 247 A C 1.431 179.034 177.584 0.032 0.000 1.065 247 A CA 1.394 53.519 52.037 0.147 0.000 0.764 247 A CB 0.345 19.468 19.000 0.205 0.000 1.002 247 A HN 0.988 nan 8.150 nan 0.000 0.502 248 S N 0.364 116.087 115.700 0.039 0.000 2.556 248 S HA 0.464 4.933 4.470 -0.000 0.000 0.216 248 S C 0.711 175.406 174.600 0.157 0.000 0.970 248 S CA 0.526 58.752 58.200 0.043 0.000 0.912 248 S CB -0.225 62.928 63.200 -0.077 0.000 0.790 248 S HN 1.671 nan 8.310 nan 0.000 0.504 249 G N 0.572 109.424 108.800 0.086 0.000 2.320 249 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 249 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 249 G C -1.623 173.276 174.900 -0.002 0.000 1.344 249 G CA -0.157 44.961 45.100 0.029 0.000 0.851 249 G HN 0.649 nan 8.290 nan 0.000 0.567 250 V N -2.420 117.472 119.914 -0.037 0.000 3.007 250 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 250 V C -1.677 174.403 176.094 -0.024 0.000 1.120 250 V CA -0.708 61.569 62.300 -0.039 0.000 0.980 250 V CB 2.365 34.152 31.823 -0.060 0.000 1.033 250 V HN 0.948 nan 8.190 nan 0.000 0.429 251 D N 3.793 124.183 120.400 -0.016 0.000 2.378 251 D HA 0.443 5.083 4.640 -0.000 0.000 0.265 251 D C -0.597 175.728 176.300 0.041 0.000 1.229 251 D CA -0.240 53.768 54.000 0.012 0.000 0.914 251 D CB 1.155 41.951 40.800 -0.007 0.000 1.140 251 D HN 0.711 nan 8.370 nan 0.000 0.516 252 M N 1.506 121.142 119.600 0.060 0.000 2.274 252 M HA 0.516 4.996 4.480 -0.000 0.000 0.344 252 M C 1.140 177.530 176.300 0.148 0.000 1.161 252 M CA -0.058 55.281 55.300 0.066 0.000 1.126 252 M CB 1.998 34.608 32.600 0.016 0.000 1.522 252 M HN 0.423 nan 8.290 nan 0.000 0.461 253 G N 0.942 109.810 108.800 0.114 0.000 2.446 253 G HA2 0.166 4.126 3.960 -0.000 0.000 0.202 253 G HA3 0.166 4.126 3.960 -0.000 0.000 0.202 253 G C 1.059 175.512 174.900 -0.745 0.000 1.842 253 G CA -0.217 44.975 45.100 0.152 0.000 0.703 253 G HN 0.659 nan 8.290 nan 0.000 0.731 254 R N 0.720 120.719 120.500 -0.834 0.000 2.096 254 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 254 R C 2.057 177.993 176.300 -0.607 0.000 1.139 254 R CA 1.477 56.966 56.100 -1.019 0.000 0.952 254 R CB -0.371 29.700 30.300 -0.382 0.000 0.854 254 R HN 0.231 nan 8.270 nan 0.000 0.436 255 N N 0.402 118.914 118.700 -0.314 0.000 2.585 255 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 255 N C 1.460 176.871 175.510 -0.165 0.000 1.102 255 N CA 1.062 54.000 53.050 -0.187 0.000 0.920 255 N CB 0.129 38.551 38.487 -0.108 0.000 0.963 255 N HN 0.343 nan 8.380 nan 0.000 0.447 256 I N -0.899 119.546 120.570 -0.208 0.000 3.345 256 I HA -0.050 4.120 4.170 -0.000 0.000 0.258 256 I C 1.485 177.575 176.117 -0.043 0.000 1.134 256 I CA 0.079 61.333 61.300 -0.075 0.000 1.457 256 I CB -0.160 37.856 38.000 0.026 0.000 1.425 256 I HN -0.091 nan 8.210 nan 0.000 0.461 257 F N 0.684 120.639 119.950 0.008 0.000 2.604 257 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 257 F C 1.926 177.706 175.800 -0.034 0.000 1.131 257 F CA 0.620 58.606 58.000 -0.024 0.000 1.457 257 F CB -0.971 38.006 39.000 -0.038 0.000 1.095 257 F HN 0.031 nan 8.300 nan 0.000 0.574 258 Q N 0.490 120.216 119.800 -0.124 0.000 2.319 258 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 258 Q C 0.899 176.879 176.000 -0.034 0.000 0.896 258 Q CA -0.016 55.763 55.803 -0.039 0.000 0.942 258 Q CB 0.320 28.989 28.738 -0.115 0.000 1.083 258 Q HN 0.422 nan 8.270 nan 0.000 0.510 259 S N 0.218 115.898 115.700 -0.033 0.000 2.593 259 S HA -0.009 4.461 4.470 -0.000 0.000 0.269 259 S C 0.604 175.196 174.600 -0.013 0.000 1.334 259 S CA -0.471 57.732 58.200 0.005 0.000 1.015 259 S CB 0.785 64.010 63.200 0.041 0.000 0.912 259 S HN 0.103 nan 8.310 nan 0.000 0.541 260 D N 0.551 120.927 120.400 -0.041 0.000 2.277 260 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 260 D C 0.103 176.052 176.300 -0.584 0.000 0.962 260 D CA 1.037 54.862 54.000 -0.292 0.000 0.865 260 D CB -0.054 40.540 40.800 -0.343 0.000 0.939 260 D HN 0.625 nan 8.370 nan 0.000 0.510 261 H N -0.359 118.777 119.070 0.110 0.000 2.379 261 H HA 0.163 4.719 4.556 -0.000 0.000 0.229 261 H C -1.693 173.708 175.328 0.120 0.000 1.423 261 H CA -1.262 54.833 56.048 0.079 0.000 1.375 261 H CB 1.503 31.259 29.762 -0.009 0.000 1.592 261 H HN 0.041 nan 8.280 nan 0.000 0.507 262 P HA -0.163 nan 4.420 nan 0.000 0.215 262 P C 1.729 179.067 177.300 0.064 0.000 1.157 262 P CA 0.707 63.860 63.100 0.087 0.000 0.868 262 P CB 0.441 32.174 31.700 0.054 0.000 0.788 263 V N 0.753 120.672 119.914 0.009 0.000 2.332 263 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 263 V C 2.833 178.877 176.094 -0.085 0.000 1.055 263 V CA 2.310 64.533 62.300 -0.127 0.000 1.038 263 V CB -1.787 29.908 31.823 -0.213 0.000 0.651 263 V HN 0.124 nan 8.190 nan 0.000 0.450 264 A N -0.597 122.243 122.820 0.033 0.000 1.873 264 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 264 A C 2.162 179.891 177.584 0.241 0.000 1.186 264 A CA 2.266 54.351 52.037 0.081 0.000 0.616 264 A CB -0.565 18.422 19.000 -0.021 0.000 0.823 264 A HN 0.446 nan 8.150 nan 0.000 0.442 265 M N -0.128 119.659 119.600 0.312 0.000 2.082 265 M HA -0.147 4.333 4.480 -0.000 0.000 0.258 265 M C 2.101 178.450 176.300 0.082 0.000 1.069 265 M CA 1.916 57.311 55.300 0.159 0.000 1.102 265 M CB -0.726 31.912 32.600 0.063 0.000 1.336 265 M HN 0.449 nan 8.290 nan 0.000 0.404 266 M N -0.725 118.917 119.600 0.069 0.000 2.117 266 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 266 M C 2.010 178.357 176.300 0.078 0.000 1.065 266 M CA 1.762 57.103 55.300 0.069 0.000 1.114 266 M CB -0.558 32.088 32.600 0.078 0.000 1.361 266 M HN 0.205 nan 8.290 nan 0.000 0.408 267 K N 0.404 120.837 120.400 0.056 0.000 2.097 267 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 267 K C 2.152 178.816 176.600 0.106 0.000 1.049 267 K CA 1.396 57.730 56.287 0.078 0.000 0.933 267 K CB -0.284 32.238 32.500 0.037 0.000 0.717 267 K HN 0.300 nan 8.250 nan 0.000 0.442 268 A N 1.143 124.028 122.820 0.108 0.000 1.858 268 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 268 A C 2.403 180.042 177.584 0.092 0.000 1.190 268 A CA 1.434 53.539 52.037 0.112 0.000 0.617 268 A CB -0.799 18.275 19.000 0.125 0.000 0.827 268 A HN 0.055 nan 8.150 nan 0.000 0.443 269 V N 0.318 120.271 119.914 0.064 0.000 2.324 269 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 269 V C 2.693 178.811 176.094 0.041 0.000 1.060 269 V CA 2.373 64.696 62.300 0.038 0.000 1.042 269 V CB -1.004 30.832 31.823 0.022 0.000 0.650 269 V HN 0.622 nan 8.190 nan 0.000 0.450 270 Q N -0.536 119.314 119.800 0.083 0.000 2.096 270 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 270 Q C 2.461 178.530 176.000 0.114 0.000 0.982 270 Q CA 1.835 57.709 55.803 0.119 0.000 0.850 270 Q CB -0.397 28.453 28.738 0.185 0.000 0.901 270 Q HN 0.705 nan 8.270 nan 0.000 0.422 271 A N 0.405 123.331 122.820 0.178 0.000 1.877 271 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 271 A C 2.354 180.035 177.584 0.162 0.000 1.186 271 A CA 1.421 53.608 52.037 0.249 0.000 0.620 271 A CB -0.748 18.378 19.000 0.211 0.000 0.822 271 A HN 0.211 nan 8.150 nan 0.000 0.443 272 V N -0.510 119.472 119.914 0.114 0.000 2.287 272 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 272 V C 2.548 178.633 176.094 -0.015 0.000 1.053 272 V CA 2.098 64.459 62.300 0.101 0.000 1.027 272 V CB -0.703 31.180 31.823 0.101 0.000 0.646 272 V HN 0.374 nan 8.190 nan 0.000 0.447 273 V N -0.946 118.909 119.914 -0.099 0.000 2.346 273 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 273 V C 2.278 178.162 176.094 -0.350 0.000 1.037 273 V CA 1.800 63.945 62.300 -0.259 0.000 1.029 273 V CB -0.658 30.953 31.823 -0.354 0.000 0.663 273 V HN 0.601 nan 8.190 nan 0.000 0.454 274 H N -1.430 117.515 119.070 -0.208 0.000 2.516 274 H HA 0.160 4.716 4.556 -0.000 0.000 0.284 274 H C 1.345 176.493 175.328 -0.300 0.000 0.999 274 H CA 1.010 56.849 56.048 -0.350 0.000 1.303 274 H CB 0.294 29.691 29.762 -0.609 0.000 1.452 274 H HN 0.480 nan 8.280 nan 0.000 0.530 275 H N 0.441 119.594 119.070 0.138 0.000 2.528 275 H HA 0.146 4.701 4.556 -0.000 0.000 0.282 275 H C 0.299 175.678 175.328 0.084 0.000 1.097 275 H CA -0.342 55.768 56.048 0.103 0.000 1.121 275 H CB 0.344 30.166 29.762 0.100 0.000 1.590 275 H HN 0.187 nan 8.280 nan 0.000 0.553 276 N N 1.330 120.118 118.700 0.148 0.000 2.708 276 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 276 N C -0.061 175.571 175.510 0.204 0.000 1.123 276 N CA 0.712 53.845 53.050 0.137 0.000 0.739 276 N CB -0.550 38.006 38.487 0.114 0.000 1.113 276 N HN 0.448 nan 8.380 nan 0.000 0.561 277 E N 0.705 121.034 120.200 0.214 0.000 2.415 277 E HA 0.051 4.400 4.350 -0.000 0.000 0.262 277 E C 0.924 177.695 176.600 0.286 0.000 1.038 277 E CA 0.305 56.829 56.400 0.208 0.000 0.921 277 E CB 0.483 30.289 29.700 0.178 0.000 0.950 277 E HN 0.390 nan 8.360 nan 0.000 0.438 278 T N -1.322 113.332 114.554 0.166 0.000 2.882 278 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 278 T C 1.330 175.999 174.700 -0.051 0.000 1.014 278 T CA -0.222 61.874 62.100 -0.007 0.000 1.049 278 T CB 1.366 70.161 68.868 -0.122 0.000 1.001 278 T HN 0.382 nan 8.240 nan 0.000 0.525 279 A N 1.656 124.303 122.820 -0.288 0.000 1.927 279 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 279 A C 2.050 179.610 177.584 -0.040 0.000 1.185 279 A CA 2.029 53.987 52.037 -0.132 0.000 0.639 279 A CB -1.023 17.826 19.000 -0.251 0.000 0.820 279 A HN 0.929 nan 8.150 nan 0.000 0.451 280 D N -0.764 119.587 120.400 -0.082 0.000 2.077 280 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 280 D C 2.234 178.577 176.300 0.072 0.000 0.986 280 D CA 0.961 54.962 54.000 0.002 0.000 0.829 280 D CB -0.376 40.399 40.800 -0.043 0.000 0.983 280 D HN 0.249 nan 8.370 nan 0.000 0.453 281 R N 0.884 121.407 120.500 0.038 0.000 2.096 281 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 281 R C 2.221 178.571 176.300 0.082 0.000 1.139 281 R CA 1.184 57.317 56.100 0.055 0.000 0.952 281 R CB -0.871 29.458 30.300 0.048 0.000 0.854 281 R HN 0.154 nan 8.270 nan 0.000 0.436 282 A N 0.291 123.173 122.820 0.102 0.000 1.908 282 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 282 A C 2.093 179.774 177.584 0.162 0.000 1.181 282 A CA 1.425 53.537 52.037 0.126 0.000 0.627 282 A CB -0.806 18.271 19.000 0.130 0.000 0.818 282 A HN 0.421 nan 8.150 nan 0.000 0.445 283 Y N 0.738 121.068 120.300 0.049 0.000 2.293 283 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 283 Y C 2.197 178.174 175.900 0.129 0.000 1.137 283 Y CA 2.015 60.169 58.100 0.088 0.000 1.202 283 Y CB -0.224 38.256 38.460 0.033 0.000 0.990 283 Y HN 0.504 nan 8.280 nan 0.000 0.537 284 E N -0.362 119.870 120.200 0.054 0.000 2.072 284 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 284 E C 2.208 178.766 176.600 -0.069 0.000 0.982 284 E CA 0.866 57.241 56.400 -0.041 0.000 0.803 284 E CB -0.301 29.405 29.700 0.011 0.000 0.755 284 E HN 0.334 nan 8.360 nan 0.000 0.453 285 L N 0.697 121.915 121.223 -0.008 0.000 2.043 285 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 285 L C 2.321 179.174 176.870 -0.028 0.000 1.075 285 L CA 1.904 56.741 54.840 -0.005 0.000 0.752 285 L CB -0.625 41.461 42.059 0.045 0.000 0.891 285 L HN 0.259 nan 8.230 nan 0.000 0.432 286 Y N 0.567 120.777 120.300 -0.150 0.000 2.128 286 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 286 Y C 2.525 178.257 175.900 -0.280 0.000 1.154 286 Y CA 1.836 59.818 58.100 -0.198 0.000 1.149 286 Y CB -0.545 37.785 38.460 -0.216 0.000 0.976 286 Y HN 0.127 nan 8.280 nan 0.000 0.505 287 L N 0.163 121.079 121.223 -0.511 0.000 2.127 287 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 287 L C 2.380 179.005 176.870 -0.409 0.000 1.089 287 L CA 1.610 56.114 54.840 -0.561 0.000 0.757 287 L CB -0.826 40.992 42.059 -0.400 0.000 0.899 287 L HN 0.377 nan 8.230 nan 0.000 0.434 288 S N -1.622 113.909 115.700 -0.281 0.000 2.660 288 S HA 0.038 4.507 4.470 -0.000 0.000 0.228 288 S C 0.356 174.824 174.600 -0.221 0.000 0.966 288 S CA 0.240 58.317 58.200 -0.205 0.000 0.940 288 S CB -0.200 62.924 63.200 -0.127 0.000 0.773 288 S HN 0.418 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.005 120.200 -0.325 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.213 56.400 -0.312 0.000 0.976 289 E CB 0.000 29.577 29.700 -0.205 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440